Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513769/Gau-27684.inp" -scrdir="/scratch/webmo-13362/513769/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27685. 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 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ 4,5-sugar 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 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 O 7 B7 6 A6 5 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 O 10 B10 9 A9 1 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 1 D10 0 H 10 B13 9 A12 1 D11 0 H 9 B14 1 A13 2 D12 0 O 7 B15 8 A14 9 D13 0 C 16 B16 7 A15 8 D14 0 H 17 B17 16 A16 7 D15 0 H 17 B18 16 A17 7 D16 0 H 17 B19 16 A18 7 D17 0 H 7 B20 8 A19 9 D18 0 H 6 B21 5 A20 1 D19 0 O 6 B22 5 A21 1 D20 0 H 23 B23 6 A22 5 D21 0 H 5 B24 1 A23 2 D22 0 C 3 B25 4 A24 5 D23 0 C 26 B26 3 A25 4 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 30 B30 29 A29 28 D28 0 H 31 B31 30 A30 29 D29 0 H 30 B32 29 A31 28 D30 0 O 29 B33 28 A32 27 D31 0 C 34 B34 29 A33 28 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 27 A37 26 D36 0 H 27 B39 26 A38 3 D37 0 H 3 B40 4 A39 5 D38 0 H 1 B41 2 A40 3 D39 0 Variables: B1 1.40466 B2 1.43185 B3 1.43528 B4 1.51075 B5 1.51997 B6 1.55309 B7 1.4557 B8 1.52749 B9 1.54636 B10 1.41073 B11 0.94407 B12 1.11609 B13 1.11669 B14 1.12005 B15 1.42595 B16 1.41696 B17 1.11539 B18 1.11571 B19 1.1152 B20 1.12519 B21 1.11813 B22 1.40853 B23 0.94266 B24 1.11862 B25 1.51527 B26 1.34318 B27 1.34244 B28 1.34793 B29 1.34731 B30 1.3414 B31 1.10237 B32 1.10376 B33 1.37559 B34 1.41519 B35 1.11618 B36 1.11605 B37 1.11523 B38 1.10163 B39 1.10355 B40 1.11996 B41 1.12043 A1 104.47249 A2 106.26564 A3 99.52283 A4 104.21966 A5 107.75761 A6 114.68591 A7 117.73827 A8 108.55305 A9 109.70158 A10 108.20214 A11 111.16906 A12 111.48443 A13 111.67417 A14 110.40823 A15 113.52878 A16 110.68125 A17 110.38516 A18 107.78981 A19 108.18591 A20 110.97483 A21 109.55919 A22 107.66449 A23 113.33861 A24 112.45931 A25 121.14335 A26 121.26097 A27 122.09245 A28 115.80808 A29 122.60718 A30 118.98616 A31 118.74053 A32 125.38605 A33 118.66012 A34 110.2814 A35 110.28167 A36 107.77048 A37 116.8638 A38 119.76529 A39 107.16648 A40 108.03177 D1 -21.60445 D2 41.91935 D3 -170.14261 D4 -58.37066 D5 58.69959 D6 158.1703 D7 58.15825 D8 -66.0409 D9 53.69493 D10 53.62014 D11 175.33026 D12 -59.06121 D13 67.32296 D14 66.60509 D15 -63.70583 D16 59.32664 D17 177.88808 D18 -174.85074 D19 62.73962 D20 -179.20623 D21 -62.94968 D22 68.29726 D23 112.89922 D24 111.68441 D25 179.60676 D26 0.36489 D27 -0.51604 D28 0.43556 D29 -179.88609 D30 -179.48982 D31 -179.46842 D32 4.46495 D33 -64.79566 D34 59.33399 D35 177.309 D36 -179.72941 D37 -0.1415 D38 -124.67226 D39 -76.24684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 estimate D2E/DX2 ! ! R2 R(1,5) 1.5107 estimate D2E/DX2 ! ! R3 R(1,9) 1.5275 estimate D2E/DX2 ! ! R4 R(1,42) 1.1204 estimate D2E/DX2 ! ! R5 R(2,3) 1.4318 estimate D2E/DX2 ! ! R6 R(3,4) 1.4353 estimate D2E/DX2 ! ! R7 R(3,26) 1.5153 estimate D2E/DX2 ! ! R8 R(3,41) 1.12 estimate D2E/DX2 ! ! R9 R(4,5) 1.405 estimate D2E/DX2 ! ! R10 R(5,6) 1.52 estimate D2E/DX2 ! ! R11 R(5,25) 1.1186 estimate D2E/DX2 ! ! R12 R(6,7) 1.5531 estimate D2E/DX2 ! ! R13 R(6,22) 1.1181 estimate D2E/DX2 ! ! R14 R(6,23) 1.4085 estimate D2E/DX2 ! ! R15 R(7,8) 1.4557 estimate D2E/DX2 ! ! R16 R(7,16) 1.426 estimate D2E/DX2 ! ! R17 R(7,21) 1.1252 estimate D2E/DX2 ! ! R18 R(8,9) 1.4514 estimate D2E/DX2 ! ! R19 R(9,10) 1.5464 estimate D2E/DX2 ! ! R20 R(9,15) 1.12 estimate D2E/DX2 ! ! R21 R(10,11) 1.4107 estimate D2E/DX2 ! ! R22 R(10,13) 1.1161 estimate D2E/DX2 ! ! R23 R(10,14) 1.1167 estimate D2E/DX2 ! ! R24 R(11,12) 0.9441 estimate D2E/DX2 ! ! R25 R(16,17) 1.417 estimate D2E/DX2 ! ! R26 R(17,18) 1.1154 estimate D2E/DX2 ! ! R27 R(17,19) 1.1157 estimate D2E/DX2 ! ! R28 R(17,20) 1.1152 estimate D2E/DX2 ! ! R29 R(23,24) 0.9427 estimate D2E/DX2 ! ! R30 R(26,27) 1.3432 estimate D2E/DX2 ! ! R31 R(26,31) 1.3429 estimate D2E/DX2 ! ! R32 R(27,28) 1.3424 estimate D2E/DX2 ! ! R33 R(27,40) 1.1035 estimate D2E/DX2 ! ! R34 R(28,29) 1.3479 estimate D2E/DX2 ! ! R35 R(28,39) 1.1016 estimate D2E/DX2 ! ! R36 R(29,30) 1.3473 estimate D2E/DX2 ! ! R37 R(29,34) 1.3756 estimate D2E/DX2 ! ! R38 R(30,31) 1.3414 estimate D2E/DX2 ! ! R39 R(30,33) 1.1038 estimate D2E/DX2 ! ! R40 R(31,32) 1.1024 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) 1.1161 estimate D2E/DX2 ! ! R44 R(35,38) 1.1152 estimate D2E/DX2 ! ! A1 A(2,1,5) 99.5228 estimate D2E/DX2 ! ! A2 A(2,1,9) 117.7383 estimate D2E/DX2 ! ! A3 A(2,1,42) 108.0318 estimate D2E/DX2 ! ! A4 A(5,1,9) 108.0037 estimate D2E/DX2 ! ! A5 A(5,1,42) 113.0448 estimate D2E/DX2 ! ! A6 A(9,1,42) 110.2212 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.4725 estimate D2E/DX2 ! ! A8 A(2,3,4) 106.2656 estimate D2E/DX2 ! ! A9 A(2,3,26) 111.9668 estimate D2E/DX2 ! ! A10 A(2,3,41) 107.5234 estimate D2E/DX2 ! ! A11 A(4,3,26) 112.4593 estimate D2E/DX2 ! ! A12 A(4,3,41) 107.1665 estimate D2E/DX2 ! ! A13 A(26,3,41) 111.1457 estimate D2E/DX2 ! ! A14 A(3,4,5) 105.5883 estimate D2E/DX2 ! ! A15 A(1,5,4) 100.6015 estimate D2E/DX2 ! ! A16 A(1,5,6) 104.2197 estimate D2E/DX2 ! ! A17 A(1,5,25) 113.3386 estimate D2E/DX2 ! ! A18 A(4,5,6) 117.7017 estimate D2E/DX2 ! ! A19 A(4,5,25) 108.8929 estimate D2E/DX2 ! ! A20 A(6,5,25) 111.625 estimate D2E/DX2 ! ! A21 A(5,6,7) 107.7576 estimate D2E/DX2 ! ! A22 A(5,6,22) 110.9748 estimate D2E/DX2 ! ! A23 A(5,6,23) 109.5592 estimate D2E/DX2 ! ! A24 A(7,6,22) 110.5051 estimate D2E/DX2 ! ! A25 A(7,6,23) 110.9701 estimate D2E/DX2 ! ! A26 A(22,6,23) 107.0955 estimate D2E/DX2 ! ! A27 A(6,7,8) 114.6859 estimate D2E/DX2 ! ! A28 A(6,7,16) 111.1757 estimate D2E/DX2 ! ! A29 A(6,7,21) 104.0796 estimate D2E/DX2 ! ! A30 A(8,7,16) 110.4082 estimate D2E/DX2 ! ! A31 A(8,7,21) 108.1859 estimate D2E/DX2 ! ! A32 A(16,7,21) 107.867 estimate D2E/DX2 ! ! A33 A(7,8,9) 105.3589 estimate D2E/DX2 ! ! A34 A(1,9,8) 108.6319 estimate D2E/DX2 ! ! A35 A(1,9,10) 108.553 estimate D2E/DX2 ! ! A36 A(1,9,15) 111.6742 estimate D2E/DX2 ! ! A37 A(8,9,10) 109.3264 estimate D2E/DX2 ! ! A38 A(8,9,15) 111.9837 estimate D2E/DX2 ! ! A39 A(10,9,15) 106.5862 estimate D2E/DX2 ! ! A40 A(9,10,11) 109.7016 estimate D2E/DX2 ! ! A41 A(9,10,13) 111.1691 estimate D2E/DX2 ! ! A42 A(9,10,14) 111.4844 estimate D2E/DX2 ! ! A43 A(11,10,13) 108.2231 estimate D2E/DX2 ! ! A44 A(11,10,14) 107.2339 estimate D2E/DX2 ! ! A45 A(13,10,14) 108.895 estimate D2E/DX2 ! ! A46 A(10,11,12) 108.2021 estimate D2E/DX2 ! ! A47 A(7,16,17) 113.5288 estimate D2E/DX2 ! ! A48 A(16,17,18) 110.6813 estimate D2E/DX2 ! ! A49 A(16,17,19) 110.3852 estimate D2E/DX2 ! ! A50 A(16,17,20) 107.7898 estimate D2E/DX2 ! ! A51 A(18,17,19) 110.7952 estimate D2E/DX2 ! ! A52 A(18,17,20) 108.4139 estimate D2E/DX2 ! ! A53 A(19,17,20) 108.6814 estimate D2E/DX2 ! ! A54 A(6,23,24) 107.6645 estimate D2E/DX2 ! ! A55 A(3,26,27) 121.1434 estimate D2E/DX2 ! ! A56 A(3,26,31) 121.4508 estimate D2E/DX2 ! ! A57 A(27,26,31) 117.4051 estimate D2E/DX2 ! ! A58 A(26,27,28) 121.261 estimate D2E/DX2 ! ! A59 A(26,27,40) 119.7653 estimate D2E/DX2 ! ! A60 A(28,27,40) 118.9733 estimate D2E/DX2 ! ! A61 A(27,28,29) 122.0925 estimate D2E/DX2 ! ! A62 A(27,28,39) 116.8638 estimate D2E/DX2 ! ! A63 A(29,28,39) 121.0437 estimate D2E/DX2 ! ! A64 A(28,29,30) 115.8081 estimate D2E/DX2 ! ! A65 A(28,29,34) 125.3861 estimate D2E/DX2 ! ! A66 A(30,29,34) 118.7978 estimate D2E/DX2 ! ! A67 A(29,30,31) 122.6072 estimate D2E/DX2 ! ! A68 A(29,30,33) 118.7405 estimate D2E/DX2 ! ! A69 A(31,30,33) 118.6522 estimate D2E/DX2 ! ! A70 A(26,31,30) 120.8243 estimate D2E/DX2 ! ! A71 A(26,31,32) 120.1888 estimate D2E/DX2 ! ! A72 A(30,31,32) 118.9862 estimate D2E/DX2 ! ! A73 A(29,34,35) 118.6601 estimate D2E/DX2 ! ! A74 A(34,35,36) 110.2814 estimate D2E/DX2 ! ! A75 A(34,35,37) 110.2817 estimate D2E/DX2 ! ! A76 A(34,35,38) 107.7705 estimate D2E/DX2 ! ! A77 A(36,35,37) 111.9315 estimate D2E/DX2 ! ! A78 A(36,35,38) 108.187 estimate D2E/DX2 ! ! A79 A(37,35,38) 108.253 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 41.9193 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 158.1703 estimate D2E/DX2 ! ! D3 D(42,1,2,3) -76.2468 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -47.777 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -170.1426 estimate D2E/DX2 ! ! D6 D(2,1,5,25) 68.2973 estimate D2E/DX2 ! ! D7 D(9,1,5,4) -171.1957 estimate D2E/DX2 ! ! D8 D(9,1,5,6) 66.4387 estimate D2E/DX2 ! ! D9 D(9,1,5,25) -55.1214 estimate D2E/DX2 ! ! D10 D(42,1,5,4) 66.5818 estimate D2E/DX2 ! ! D11 D(42,1,5,6) -55.7838 estimate D2E/DX2 ! ! D12 D(42,1,5,25) -177.3439 estimate D2E/DX2 ! ! D13 D(2,1,9,8) 176.9454 estimate D2E/DX2 ! ! D14 D(2,1,9,10) 58.1583 estimate D2E/DX2 ! ! D15 D(2,1,9,15) -59.0612 estimate D2E/DX2 ! ! D16 D(5,1,9,8) -71.4964 estimate D2E/DX2 ! ! D17 D(5,1,9,10) 169.7165 estimate D2E/DX2 ! ! D18 D(5,1,9,15) 52.497 estimate D2E/DX2 ! ! D19 D(42,1,9,8) 52.4454 estimate D2E/DX2 ! ! D20 D(42,1,9,10) -66.3418 estimate D2E/DX2 ! ! D21 D(42,1,9,15) 176.4387 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -21.6044 estimate D2E/DX2 ! ! D23 D(1,2,3,26) -144.7519 estimate D2E/DX2 ! ! D24 D(1,2,3,41) 92.8861 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -9.9384 estimate D2E/DX2 ! ! D26 D(26,3,4,5) 112.8992 estimate D2E/DX2 ! ! D27 D(41,3,4,5) -124.6723 estimate D2E/DX2 ! ! D28 D(2,3,26,27) -128.7418 estimate D2E/DX2 ! ! D29 D(2,3,26,31) 50.9485 estimate D2E/DX2 ! ! D30 D(4,3,26,27) 111.6844 estimate D2E/DX2 ! ! D31 D(4,3,26,31) -68.6252 estimate D2E/DX2 ! ! D32 D(41,3,26,27) -8.4692 estimate D2E/DX2 ! ! D33 D(41,3,26,31) 171.2211 estimate D2E/DX2 ! ! D34 D(3,4,5,1) 34.908 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 147.2747 estimate D2E/DX2 ! ! D36 D(3,4,5,25) -84.436 estimate D2E/DX2 ! ! D37 D(1,5,6,7) -58.3707 estimate D2E/DX2 ! ! D38 D(1,5,6,22) 62.7396 estimate D2E/DX2 ! ! D39 D(1,5,6,23) -179.2062 estimate D2E/DX2 ! ! D40 D(4,5,6,7) -168.6997 estimate D2E/DX2 ! ! D41 D(4,5,6,22) -47.5895 estimate D2E/DX2 ! ! D42 D(4,5,6,23) 70.4647 estimate D2E/DX2 ! ! D43 D(25,5,6,7) 64.3189 estimate D2E/DX2 ! ! D44 D(25,5,6,22) -174.5708 estimate D2E/DX2 ! ! D45 D(25,5,6,23) -56.5167 estimate D2E/DX2 ! ! D46 D(5,6,7,8) 58.6996 estimate D2E/DX2 ! ! D47 D(5,6,7,16) -67.4314 estimate D2E/DX2 ! ! D48 D(5,6,7,21) 176.6959 estimate D2E/DX2 ! ! D49 D(22,6,7,8) -62.7038 estimate D2E/DX2 ! ! D50 D(22,6,7,16) 171.1652 estimate D2E/DX2 ! ! D51 D(22,6,7,21) 55.2925 estimate D2E/DX2 ! ! D52 D(23,6,7,8) 178.6469 estimate D2E/DX2 ! ! D53 D(23,6,7,16) 52.5159 estimate D2E/DX2 ! ! D54 D(23,6,7,21) -63.3568 estimate D2E/DX2 ! ! D55 D(5,6,23,24) -62.9497 estimate D2E/DX2 ! ! D56 D(7,6,23,24) 178.1823 estimate D2E/DX2 ! ! D57 D(22,6,23,24) 57.495 estimate D2E/DX2 ! ! D58 D(6,7,8,9) -59.2044 estimate D2E/DX2 ! ! D59 D(16,7,8,9) 67.323 estimate D2E/DX2 ! ! D60 D(21,7,8,9) -174.8507 estimate D2E/DX2 ! ! D61 D(6,7,16,17) -164.9316 estimate D2E/DX2 ! ! D62 D(8,7,16,17) 66.6051 estimate D2E/DX2 ! ! D63 D(21,7,16,17) -51.4171 estimate D2E/DX2 ! ! D64 D(7,8,9,1) 63.4133 estimate D2E/DX2 ! ! D65 D(7,8,9,10) -178.2874 estimate D2E/DX2 ! ! D66 D(7,8,9,15) -60.3955 estimate D2E/DX2 ! ! D67 D(1,9,10,11) -66.0409 estimate D2E/DX2 ! ! D68 D(1,9,10,13) 53.6201 estimate D2E/DX2 ! ! D69 D(1,9,10,14) 175.3303 estimate D2E/DX2 ! ! D70 D(8,9,10,11) 175.6106 estimate D2E/DX2 ! ! D71 D(8,9,10,13) -64.7284 estimate D2E/DX2 ! ! D72 D(8,9,10,14) 56.9818 estimate D2E/DX2 ! ! D73 D(15,9,10,11) 54.387 estimate D2E/DX2 ! ! D74 D(15,9,10,13) 174.048 estimate D2E/DX2 ! ! D75 D(15,9,10,14) -64.2418 estimate D2E/DX2 ! ! D76 D(9,10,11,12) 53.6949 estimate D2E/DX2 ! ! D77 D(13,10,11,12) -67.7528 estimate D2E/DX2 ! ! D78 D(14,10,11,12) 174.9189 estimate D2E/DX2 ! ! D79 D(7,16,17,18) -63.7058 estimate D2E/DX2 ! ! D80 D(7,16,17,19) 59.3266 estimate D2E/DX2 ! ! D81 D(7,16,17,20) 177.8881 estimate D2E/DX2 ! ! D82 D(3,26,27,28) 179.6068 estimate D2E/DX2 ! ! D83 D(3,26,27,40) -0.1415 estimate D2E/DX2 ! ! D84 D(31,26,27,28) -0.0957 estimate D2E/DX2 ! ! D85 D(31,26,27,40) -179.8439 estimate D2E/DX2 ! ! D86 D(3,26,31,30) -179.6876 estimate D2E/DX2 ! ! D87 D(3,26,31,32) -0.0029 estimate D2E/DX2 ! ! D88 D(27,26,31,30) 0.0139 estimate D2E/DX2 ! ! D89 D(27,26,31,32) 179.6986 estimate D2E/DX2 ! ! D90 D(26,27,28,29) 0.3649 estimate D2E/DX2 ! ! D91 D(26,27,28,39) -179.7294 estimate D2E/DX2 ! ! D92 D(40,27,28,29) -179.8849 estimate D2E/DX2 ! ! D93 D(40,27,28,39) 0.0208 estimate D2E/DX2 ! ! D94 D(27,28,29,30) -0.516 estimate D2E/DX2 ! ! D95 D(27,28,29,34) -179.4684 estimate D2E/DX2 ! ! D96 D(39,28,29,30) 179.5821 estimate D2E/DX2 ! ! D97 D(39,28,29,34) 0.6298 estimate D2E/DX2 ! ! D98 D(28,29,30,31) 0.4356 estimate D2E/DX2 ! ! D99 D(28,29,30,33) -179.4898 estimate D2E/DX2 ! ! D100 D(34,29,30,31) 179.4609 estimate D2E/DX2 ! ! D101 D(34,29,30,33) -0.4645 estimate D2E/DX2 ! ! D102 D(28,29,34,35) 4.465 estimate D2E/DX2 ! ! D103 D(30,29,34,35) -174.4588 estimate D2E/DX2 ! ! D104 D(29,30,31,26) -0.1976 estimate D2E/DX2 ! ! D105 D(29,30,31,32) -179.8861 estimate D2E/DX2 ! ! D106 D(33,30,31,26) 179.7279 estimate D2E/DX2 ! ! D107 D(33,30,31,32) 0.0394 estimate D2E/DX2 ! ! D108 D(29,34,35,36) -64.7957 estimate D2E/DX2 ! ! D109 D(29,34,35,37) 59.334 estimate D2E/DX2 ! ! D110 D(29,34,35,38) 177.309 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 1.404655 3 6 0 1.386413 0.000000 1.762496 4 8 0 2.095815 -0.507313 0.622579 5 6 0 1.108634 -0.995396 -0.249939 6 6 0 1.372439 -0.893261 -1.743353 7 6 0 0.046066 -1.220428 -2.482127 8 8 0 -1.069863 -0.349608 -2.142361 9 6 0 -1.255011 -0.502723 -0.710945 10 6 0 -2.456523 0.357560 -0.255406 11 8 0 -2.706650 0.137231 1.115380 12 1 0 -1.904111 0.287189 1.589415 13 1 0 -2.252495 1.444926 -0.402594 14 1 0 -3.387325 0.086049 -0.809375 15 1 0 -1.494119 -1.560228 -0.429845 16 8 0 -0.318353 -2.587637 -2.305257 17 6 0 -1.312997 -3.029845 -3.212400 18 1 0 -2.267788 -2.476402 -3.050608 19 1 0 -0.959963 -2.911633 -4.264158 20 1 0 -1.495771 -4.112383 -3.016498 21 1 0 0.293081 -1.066831 -3.569071 22 1 0 1.731363 0.129629 -2.017355 23 8 0 2.388092 -1.799356 -2.105845 24 1 0 3.175015 -1.542317 -1.654967 25 1 0 0.843049 -2.039431 0.051320 26 6 0 1.648435 -0.811006 3.015360 27 6 0 2.340185 -0.295233 4.044722 28 6 0 2.566998 -1.008885 5.158909 29 6 0 2.123303 -2.273625 5.301994 30 6 0 1.428655 -2.772838 4.261077 31 6 0 1.194683 -2.068415 3.143764 32 1 0 0.617287 -2.535286 2.328986 33 1 0 1.035145 -3.801755 4.330177 34 8 0 2.307361 -3.061294 6.414625 35 6 0 2.932918 -2.495381 7.550927 36 1 0 3.989197 -2.222269 7.315267 37 1 0 2.347791 -1.618913 7.918357 38 1 0 2.944327 -3.269190 8.353939 39 1 0 3.138446 -0.513283 5.959797 40 1 0 2.728924 0.735662 3.981816 41 1 0 1.699489 1.066637 1.898839 42 1 0 0.253287 1.034852 -0.346822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404655 0.000000 3 C 2.242439 1.431849 0.000000 4 O 2.244418 2.293786 1.435280 0.000000 5 C 1.510746 2.226559 2.262270 1.405005 0.000000 6 C 2.391816 3.548445 3.617885 2.503970 1.519971 7 C 2.766319 4.074143 4.615496 3.788035 2.482409 8 O 2.420029 3.721311 4.626383 4.206101 2.957051 9 C 1.527490 2.510686 3.653458 3.606431 2.458062 10 C 2.495514 2.986329 4.355219 4.716211 3.813249 11 O 2.930676 2.725521 4.146174 4.870520 4.207533 12 H 2.496869 1.934490 3.307564 4.191111 3.755646 13 H 2.706220 3.229194 4.474045 4.875451 4.156401 14 H 3.483743 4.047630 5.423145 5.698017 4.657911 15 H 2.202605 2.834095 3.941844 3.886368 2.669405 16 O 3.480147 4.534386 5.113580 4.327606 2.965780 17 C 4.606890 5.676365 6.419997 5.717538 4.333527 18 H 4.536699 5.578960 6.530828 6.034124 4.630049 19 H 5.251874 6.444732 7.092506 6.244896 4.905610 20 H 5.314912 6.220580 6.932349 6.256109 4.914507 21 H 3.736615 5.095290 5.546089 4.597047 3.418606 22 H 2.661605 3.837261 3.797771 2.740031 2.185688 23 O 3.657219 4.611320 4.382362 3.033001 2.393272 24 H 3.898510 4.671269 4.154142 2.724541 2.557960 25 H 2.207407 2.588731 2.717103 2.059890 1.118616 26 C 3.530930 2.443244 1.515274 2.453117 3.314749 27 C 4.682243 3.540280 2.491064 3.437405 4.522284 28 C 5.849929 4.658514 3.734602 4.588232 5.602021 29 C 6.147270 4.986686 4.270881 5.001754 5.786828 30 C 5.280763 4.229519 3.732736 4.337785 4.859112 31 C 3.948273 2.954675 2.494595 3.099267 3.560336 32 H 3.497555 2.768231 2.709269 3.034888 3.043605 33 H 5.854511 4.907499 4.601057 5.071948 5.372012 34 O 7.472807 6.308346 5.644641 6.333669 7.079639 35 C 8.476169 7.252971 6.490342 7.256388 8.150551 36 H 8.623532 7.469103 6.522747 7.163661 8.187502 37 H 8.416257 7.110648 6.437372 7.384276 8.285248 38 H 9.441661 8.224914 7.520759 8.253597 9.086617 39 H 6.755182 5.555414 4.577162 5.438107 6.550831 40 H 4.882938 3.824916 2.696093 3.637346 4.850737 41 H 2.762529 2.066445 1.119965 2.064759 3.036171 42 H 1.120427 2.050060 2.608470 2.590930 2.205201 6 7 8 9 10 6 C 0.000000 7 C 1.553090 0.000000 8 O 2.533694 1.455702 0.000000 9 C 2.849891 2.311923 1.451439 0.000000 10 C 4.294123 3.702876 2.446121 1.546362 0.000000 11 O 5.086574 4.728926 3.678173 2.419145 1.410732 12 H 4.820434 4.759575 3.876549 2.517329 1.927039 13 H 4.517179 4.088025 2.765096 2.209840 1.116089 14 H 4.948405 4.036478 2.708741 2.214296 1.116688 15 H 3.222934 2.588339 2.139697 1.120047 2.152804 16 O 2.458743 1.425954 2.366448 2.786758 4.177062 17 C 3.732915 2.377886 2.896165 3.556260 4.639610 18 H 4.179294 2.693429 2.604456 3.224151 3.984987 19 H 3.983513 2.654788 3.328374 4.302932 5.384924 20 H 4.495583 3.320575 3.886385 4.289893 5.341074 21 H 2.128000 1.125191 2.099412 3.299044 4.535371 22 H 1.118127 2.208822 2.844673 3.320392 4.549154 23 O 1.408531 2.441686 3.749741 4.110864 5.616646 24 H 1.917907 3.252404 4.436113 4.647264 6.105942 25 H 2.194268 2.779264 3.365557 2.710051 4.089844 26 C 4.767420 5.740870 5.848429 4.733961 5.377187 27 C 5.898812 6.979880 7.064798 5.965304 6.475002 28 C 7.005823 8.048931 8.183516 7.022758 7.511175 29 C 7.218457 8.125065 8.325657 7.120711 7.666984 30 C 6.291991 7.056368 7.288254 6.089046 6.729979 31 C 5.029563 5.804228 6.002131 4.828164 5.547163 32 H 4.455384 5.020155 5.255150 4.108283 4.949338 33 H 6.742468 7.351804 7.631653 6.445257 7.107688 34 O 8.492764 9.362395 9.590666 8.367228 8.881017 35 C 9.559578 10.517681 10.704505 9.474596 9.905766 36 H 9.522199 10.608530 10.887960 9.740566 10.272191 37 H 9.737891 10.659588 10.700913 9.417585 9.684952 38 H 10.491481 11.402529 11.610770 10.366286 10.790891 39 H 7.912123 9.018257 9.131353 7.987576 8.407782 40 H 6.104999 7.266814 7.287945 6.279119 6.707151 41 H 4.148943 5.211270 5.099642 4.242986 4.734554 42 H 2.630669 3.112677 2.625150 2.184418 2.794665 11 12 13 14 15 11 O 0.000000 12 H 0.944069 0.000000 13 H 2.054403 2.330199 0.000000 14 H 2.042210 2.827468 1.816550 0.000000 15 H 2.596020 2.767391 3.099488 2.537420 0.000000 16 O 4.982933 5.093890 4.860308 4.336456 2.440320 17 C 5.540968 5.865966 5.366678 4.448164 3.152014 18 H 4.937523 5.412902 4.731704 3.583664 2.882072 19 H 6.425412 6.737076 5.963381 5.178195 4.100435 20 H 6.049617 6.382586 6.187795 5.106486 3.633768 21 H 5.691418 5.768102 4.776553 4.742409 3.645856 22 H 5.432315 5.123503 4.495396 5.259475 3.972347 23 O 6.331118 6.035861 5.912823 6.212168 4.235294 24 H 6.714886 6.298462 6.320596 6.814023 4.827220 25 H 4.297725 3.914816 4.682860 4.811915 2.433826 26 C 4.845187 3.982453 5.655873 6.386876 4.722967 27 C 5.851377 4.937792 6.625669 7.517447 6.026927 28 C 6.743520 5.866166 7.757514 8.501368 6.930427 29 C 6.831428 6.046575 8.094292 8.560603 6.815325 30 C 5.955220 5.254414 7.286304 7.554891 5.658425 31 C 4.919310 4.191347 6.066569 6.423692 4.500954 32 H 4.434381 3.856264 5.615983 5.723427 3.608312 33 H 6.312809 5.733277 7.793290 7.815898 5.837759 34 O 7.965730 7.227134 9.358033 9.722211 7.971901 35 C 8.952744 8.165731 10.279739 10.793698 9.174197 36 H 9.425508 8.591497 10.581702 11.213885 9.512718 37 H 8.655166 7.859224 9.989393 10.581671 9.190005 38 H 9.794589 9.050633 11.220817 11.632445 9.988754 39 H 7.619494 6.720742 8.566029 9.421602 7.961424 40 H 6.174143 5.233519 6.673878 7.796539 6.524412 41 H 4.570740 3.699894 4.588886 5.845652 4.745768 42 H 3.421255 2.993723 2.539728 3.790546 3.129658 16 17 18 19 20 16 O 0.000000 17 C 1.416960 0.000000 18 H 2.090028 1.115393 0.000000 19 H 2.086607 1.115706 1.836446 0.000000 20 H 2.053541 1.115201 1.809312 1.812607 0.000000 21 H 2.069765 2.561274 2.968795 2.335928 3.575012 22 H 3.415810 4.547366 4.883873 4.641189 5.422854 23 O 2.825950 4.054211 4.798769 4.135813 4.611266 24 H 3.703942 4.978011 5.696001 5.077494 5.502295 25 H 2.683810 4.035012 4.414772 4.757619 4.379351 26 C 5.944210 7.244193 7.409880 8.012974 7.560981 27 C 7.255699 8.572611 8.736969 9.315257 8.896405 28 C 8.156683 9.445499 9.639758 10.239828 9.642358 29 C 7.995658 9.212759 9.438684 10.070990 9.256135 30 C 6.797284 7.964645 8.198311 8.854625 7.956742 31 C 5.678970 6.900263 7.108123 7.760852 7.026036 32 H 4.728040 5.888764 6.104683 6.789617 5.960407 33 H 6.880045 7.937260 8.194017 8.867658 7.776610 34 O 9.118939 10.285309 10.529232 11.168446 10.223242 35 C 10.379000 11.582861 11.808482 12.446848 11.571450 36 H 10.547177 11.815127 12.110566 12.611601 11.849167 37 H 10.609855 11.801943 11.931348 12.689603 11.855860 38 H 11.168171 12.327299 12.564169 13.213163 12.235697 39 H 9.195842 10.501316 10.689649 11.272900 10.723962 40 H 7.736763 9.070442 9.205405 9.742009 9.504104 41 H 5.924510 7.209785 7.265634 7.802682 7.822561 42 H 4.157482 5.214072 5.098547 5.691418 6.056434 21 22 23 24 25 21 H 0.000000 22 H 2.430637 0.000000 23 O 2.658325 2.039634 0.000000 24 H 3.492195 2.238495 0.942660 0.000000 25 H 3.788885 3.126235 2.664236 2.931997 0.000000 26 C 6.727345 5.120537 5.267891 4.967618 3.308052 27 C 7.921858 6.107368 6.331994 5.893947 4.607700 28 C 9.019517 7.313909 7.309822 6.861716 5.488305 29 C 9.137935 7.713762 7.427726 7.073911 5.409572 30 C 8.093899 6.923486 6.511979 6.289955 4.313104 31 C 6.846766 5.635297 5.390270 5.217884 3.112506 32 H 6.086751 5.218584 4.831673 4.837338 2.341922 33 H 8.392174 7.498778 6.874769 6.745818 4.631555 34 O 10.378313 9.033938 8.613791 8.257023 6.609089 35 C 11.517979 9.994320 9.697140 9.258263 7.798689 36 H 11.552710 9.885700 9.565549 9.032736 7.918118 37 H 11.682792 10.107213 10.025906 9.609303 8.020683 38 H 12.411191 10.981211 10.577187 10.159405 8.652234 39 H 9.960012 8.125772 8.201926 7.684067 6.519821 40 H 8.136228 6.111666 6.603188 6.096025 5.167830 41 H 6.035537 4.026856 4.972482 4.649017 3.714091 42 H 3.847277 2.407242 3.960339 4.109689 3.155559 26 27 28 29 30 26 C 0.000000 27 C 1.343177 0.000000 28 C 2.340452 1.342444 0.000000 29 C 2.755621 2.354105 1.347927 0.000000 30 C 2.334287 2.648815 2.283299 1.347315 0.000000 31 C 1.342928 2.295229 2.658319 2.358475 1.341396 32 H 2.123092 3.306050 3.760284 3.342952 2.108963 33 H 3.324071 3.752375 3.291428 2.112747 1.103765 34 O 4.129525 3.642611 2.420045 1.375589 2.343736 35 C 5.005835 4.181562 2.839951 2.400490 3.628072 36 H 5.095098 4.138740 2.853915 2.745444 4.023379 37 H 5.018086 4.093560 2.834562 2.706363 3.943609 38 H 6.018507 5.270556 3.931866 3.313547 4.392624 39 H 3.313379 2.086212 1.101633 2.135890 3.303728 40 H 2.119829 1.103548 2.110736 3.341475 3.752100 41 H 2.185125 2.621068 3.960861 4.787321 4.516092 42 H 4.081409 5.040826 6.312146 6.808238 6.092021 31 32 33 34 35 31 C 0.000000 32 H 1.102370 0.000000 33 H 2.106537 2.404853 0.000000 34 O 3.594772 4.452581 2.551811 0.000000 35 C 4.756769 5.712479 3.959973 1.415190 0.000000 36 H 5.023387 6.027500 4.486866 2.084153 1.116177 37 H 4.932388 5.922454 4.400327 2.084061 1.116053 38 H 5.625748 6.500292 4.485450 2.051801 1.115230 39 H 3.758549 4.860815 4.230081 2.718442 2.550029 40 H 3.304402 4.229652 4.855759 4.529144 4.818693 41 H 3.410750 3.785503 5.482153 6.148304 6.793778 42 H 4.764523 4.476419 6.773359 8.167912 9.056346 36 37 38 39 40 36 H 0.000000 37 H 1.849856 0.000000 38 H 1.807384 1.808038 0.000000 39 H 2.341305 2.384011 3.655765 0.000000 40 H 4.631364 4.602785 5.933017 2.374864 0.000000 41 H 6.737756 6.623222 7.875109 4.588914 2.346929 42 H 9.125429 8.929871 10.073217 7.105934 4.995538 41 42 41 H 0.000000 42 H 2.671236 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 -1.483750 0.684094 -0.826893 2 8 0 -0.178175 1.184324 -0.691614 3 6 0 0.647998 0.206253 -1.332712 4 8 0 -0.109885 -1.012522 -1.347859 5 6 0 -1.225087 -0.773869 -0.527243 6 6 0 -2.529124 -1.466304 -0.888261 7 6 0 -3.656337 -0.831159 -0.029150 8 8 0 -3.822054 0.603919 -0.208471 9 6 0 -2.542709 1.186717 0.152495 10 6 0 -2.630269 2.726134 0.035171 11 8 0 -1.423907 3.306408 0.480297 12 1 0 -0.712106 2.908347 0.004743 13 1 0 -2.799626 3.040779 -1.022171 14 1 0 -3.450270 3.138784 0.671024 15 1 0 -2.264264 0.962281 1.213910 16 8 0 -3.489421 -1.143677 1.352088 17 6 0 -4.643901 -0.889055 2.133188 18 1 0 -4.886972 0.199530 2.133667 19 1 0 -5.507223 -1.487523 1.757273 20 1 0 -4.422167 -1.200948 3.180675 21 1 0 -4.593529 -1.340381 -0.387504 22 1 0 -2.754967 -1.351744 -1.977333 23 8 0 -2.416815 -2.846702 -0.631651 24 1 0 -1.742455 -3.188389 -1.194764 25 1 0 -0.938634 -0.963451 0.537325 26 6 0 1.984223 0.048383 -0.635837 27 6 0 3.137351 0.114649 -1.321424 28 6 0 4.322729 -0.017103 -0.705244 29 6 0 4.420107 -0.228517 0.622434 30 6 0 3.253605 -0.288519 1.293946 31 6 0 2.063666 -0.156668 0.688964 32 1 0 1.145965 -0.213876 1.297052 33 1 0 3.277270 -0.451408 2.385369 34 8 0 5.595976 -0.362791 1.323538 35 6 0 6.820087 -0.181232 0.636987 36 1 0 6.950673 -0.974361 -0.137445 37 1 0 6.868505 0.843195 0.196782 38 1 0 7.645372 -0.281348 1.380370 39 1 0 5.222622 0.053898 -1.336707 40 1 0 3.117554 0.284511 -2.411641 41 1 0 0.783000 0.524818 -2.397893 42 1 0 -1.816042 0.862782 -1.881886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5553187 0.1334990 0.1247310 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 1942.6351315438 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= 2.85D-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) = -1110.07989914 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0083 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18071 -19.17858 -19.17614 -19.16510 -19.16176 Alpha occ. eigenvalues -- -19.14627 -19.12410 -10.30148 -10.29999 -10.25517 Alpha occ. eigenvalues -- -10.25047 -10.24706 -10.24517 -10.24373 -10.23977 Alpha occ. eigenvalues -- -10.23592 -10.22925 -10.18910 -10.18589 -10.18401 Alpha occ. eigenvalues -- -10.18380 -10.18021 -1.11304 -1.07306 -1.06536 Alpha occ. eigenvalues -- -1.03646 -1.01888 -1.01123 -1.00502 -0.88778 Alpha occ. eigenvalues -- -0.81798 -0.77707 -0.76985 -0.76289 -0.71706 Alpha occ. eigenvalues -- -0.69935 -0.67695 -0.65081 -0.64204 -0.62243 Alpha occ. eigenvalues -- -0.60837 -0.59378 -0.58491 -0.54617 -0.54072 Alpha occ. eigenvalues -- -0.52310 -0.52146 -0.51501 -0.50626 -0.48824 Alpha occ. eigenvalues -- -0.48510 -0.48060 -0.47334 -0.46693 -0.45356 Alpha occ. eigenvalues -- -0.44722 -0.43527 -0.43123 -0.42986 -0.42725 Alpha occ. eigenvalues -- -0.41779 -0.41396 -0.40774 -0.39560 -0.39309 Alpha occ. eigenvalues -- -0.38327 -0.38175 -0.36681 -0.35742 -0.34901 Alpha occ. eigenvalues -- -0.33469 -0.33022 -0.32540 -0.31501 -0.30871 Alpha occ. eigenvalues -- -0.29394 -0.28864 -0.27548 -0.27364 -0.26293 Alpha occ. eigenvalues -- -0.25967 -0.25500 -0.23245 Alpha virt. eigenvalues -- 0.00333 0.00505 0.06470 0.07145 0.07730 Alpha virt. eigenvalues -- 0.08316 0.09139 0.09996 0.11295 0.11749 Alpha virt. eigenvalues -- 0.12224 0.13262 0.13543 0.13820 0.14356 Alpha virt. eigenvalues -- 0.14838 0.15323 0.15777 0.15875 0.16401 Alpha virt. eigenvalues -- 0.16548 0.16647 0.17613 0.18261 0.19037 Alpha virt. eigenvalues -- 0.19871 0.19996 0.20538 0.21595 0.22144 Alpha virt. eigenvalues -- 0.22907 0.24068 0.25371 0.25947 0.26552 Alpha virt. eigenvalues -- 0.27484 0.28290 0.29698 0.30625 0.31596 Alpha virt. eigenvalues -- 0.34341 0.34469 0.36165 0.37707 0.39002 Alpha virt. eigenvalues -- 0.47248 0.50004 0.50448 0.51174 0.51683 Alpha virt. eigenvalues -- 0.52518 0.53682 0.54174 0.54438 0.54804 Alpha virt. eigenvalues -- 0.55291 0.56119 0.56502 0.56945 0.57187 Alpha virt. eigenvalues -- 0.58094 0.58834 0.59529 0.60864 0.61536 Alpha virt. eigenvalues -- 0.61938 0.62179 0.63297 0.63788 0.64164 Alpha virt. eigenvalues -- 0.64827 0.65891 0.67686 0.69236 0.69945 Alpha virt. eigenvalues -- 0.70754 0.71946 0.72690 0.73876 0.75159 Alpha virt. eigenvalues -- 0.75558 0.75891 0.78021 0.78545 0.80520 Alpha virt. eigenvalues -- 0.80897 0.81590 0.82095 0.82257 0.83152 Alpha virt. eigenvalues -- 0.83307 0.83755 0.84096 0.84786 0.85204 Alpha virt. eigenvalues -- 0.85701 0.86600 0.87360 0.87820 0.88709 Alpha virt. eigenvalues -- 0.89788 0.91095 0.91260 0.91902 0.93325 Alpha virt. eigenvalues -- 0.93591 0.93867 0.94317 0.97491 0.97680 Alpha virt. eigenvalues -- 0.97828 1.00790 1.01006 1.02567 1.04005 Alpha virt. eigenvalues -- 1.04380 1.05170 1.05691 1.06701 1.09168 Alpha virt. eigenvalues -- 1.10662 1.12006 1.13625 1.15730 1.16086 Alpha virt. eigenvalues -- 1.16907 1.19725 1.20274 1.20602 1.21305 Alpha virt. eigenvalues -- 1.22312 1.23743 1.24402 1.25062 1.27401 Alpha virt. eigenvalues -- 1.28742 1.29349 1.30294 1.34567 1.35118 Alpha virt. eigenvalues -- 1.35874 1.38919 1.39459 1.40963 1.42016 Alpha virt. eigenvalues -- 1.43109 1.44973 1.45819 1.46507 1.47460 Alpha virt. eigenvalues -- 1.49341 1.51247 1.52046 1.52600 1.53382 Alpha virt. eigenvalues -- 1.54617 1.55534 1.57830 1.60160 1.61832 Alpha virt. eigenvalues -- 1.63569 1.63771 1.65448 1.66472 1.68738 Alpha virt. eigenvalues -- 1.70440 1.71022 1.72089 1.75302 1.77449 Alpha virt. eigenvalues -- 1.77989 1.80313 1.81010 1.82398 1.83793 Alpha virt. eigenvalues -- 1.84340 1.86117 1.86632 1.88239 1.89108 Alpha virt. eigenvalues -- 1.90291 1.91390 1.92240 1.93122 1.93813 Alpha virt. eigenvalues -- 1.96497 1.96622 1.98143 1.99115 1.99753 Alpha virt. eigenvalues -- 2.00849 2.02403 2.02645 2.03053 2.05794 Alpha virt. eigenvalues -- 2.06586 2.07734 2.08716 2.09249 2.10333 Alpha virt. eigenvalues -- 2.10481 2.10994 2.11856 2.12368 2.14914 Alpha virt. eigenvalues -- 2.15397 2.16788 2.16997 2.18783 2.19748 Alpha virt. eigenvalues -- 2.20101 2.20684 2.22465 2.24804 2.26514 Alpha virt. eigenvalues -- 2.27930 2.28438 2.29598 2.32777 2.34681 Alpha virt. eigenvalues -- 2.35237 2.36429 2.36669 2.37044 2.38543 Alpha virt. eigenvalues -- 2.39065 2.44296 2.44593 2.46234 2.50731 Alpha virt. eigenvalues -- 2.52332 2.53013 2.54188 2.55239 2.55720 Alpha virt. eigenvalues -- 2.58903 2.59548 2.63447 2.65751 2.66554 Alpha virt. eigenvalues -- 2.68524 2.69257 2.71306 2.71880 2.76151 Alpha virt. eigenvalues -- 2.76896 2.79248 2.80880 2.82273 2.83546 Alpha virt. eigenvalues -- 2.87469 2.88723 2.89428 2.92574 2.92769 Alpha virt. eigenvalues -- 2.95447 2.96397 2.99603 3.01941 3.04968 Alpha virt. eigenvalues -- 3.06236 3.06952 3.13955 3.24548 3.56577 Alpha virt. eigenvalues -- 3.77730 3.84583 3.95435 4.06746 4.07108 Alpha virt. eigenvalues -- 4.08810 4.12475 4.14435 4.18691 4.24109 Alpha virt. eigenvalues -- 4.27017 4.27451 4.32391 4.36053 4.38229 Alpha virt. eigenvalues -- 4.40346 4.50821 4.57560 4.60474 4.70534 Alpha virt. eigenvalues -- 4.79032 4.84127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106318 0.140418 -0.054887 -0.039900 0.283135 -0.020786 2 O 0.140418 8.414650 0.171542 -0.045322 -0.034121 0.003377 3 C -0.054887 0.171542 4.881422 0.198139 -0.058501 0.003872 4 O -0.039900 -0.045322 0.198139 8.375506 0.203410 -0.026257 5 C 0.283135 -0.034121 -0.058501 0.203410 5.034640 0.306250 6 C -0.020786 0.003377 0.003872 -0.026257 0.306250 4.949839 7 C -0.011936 0.000118 -0.000063 0.002145 -0.021829 0.303399 8 O -0.031345 0.001074 -0.000011 0.000007 -0.008072 -0.027939 9 C 0.303276 -0.017605 0.004992 0.003355 -0.025313 -0.028386 10 C -0.032843 -0.001350 -0.000223 -0.000082 0.004691 0.000154 11 O 0.002458 -0.011517 0.000640 -0.000006 -0.000192 -0.000008 12 H -0.001803 0.036519 -0.000485 0.000137 0.000666 0.000007 13 H -0.014407 0.000442 -0.000043 -0.000002 0.000130 -0.000017 14 H 0.005645 -0.000067 0.000015 0.000001 -0.000145 -0.000004 15 H -0.061296 0.003563 -0.000199 0.000020 -0.007354 -0.000231 16 O -0.002041 0.000006 -0.000002 0.000017 -0.004225 -0.044697 17 C 0.000111 -0.000000 0.000000 0.000000 -0.000066 0.005133 18 H 0.000120 -0.000000 0.000000 0.000000 -0.000036 -0.000048 19 H -0.000015 0.000000 0.000000 0.000000 0.000040 0.000075 20 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000001 -0.000127 21 H -0.000252 0.000004 0.000004 -0.000044 0.007118 -0.048413 22 H -0.004596 -0.000093 -0.000015 0.001101 -0.053023 0.363342 23 O 0.005133 -0.000032 -0.000119 -0.001113 -0.043098 0.215406 24 H 0.000207 0.000007 -0.000078 0.005529 -0.007978 -0.019173 25 H -0.042765 -0.003627 0.001852 -0.050530 0.363291 -0.040844 26 C 0.005614 -0.029016 0.310236 -0.037122 -0.007831 -0.000285 27 C -0.000130 0.001429 -0.046586 -0.000602 0.000114 0.000006 28 C 0.000006 -0.000123 0.008772 -0.000069 -0.000001 -0.000000 29 C 0.000000 0.000003 0.000522 -0.000007 -0.000001 -0.000000 30 C -0.000016 0.000379 0.006694 0.000202 0.000077 0.000000 31 C -0.000324 0.002043 -0.042267 0.000734 0.000628 0.000026 32 H -0.001105 0.005846 -0.012806 -0.000224 0.002275 0.000124 33 H -0.000000 0.000001 -0.000181 0.000002 0.000001 -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 -0.000210 0.000001 0.000000 0.000000 40 H -0.000015 0.000092 -0.011236 0.000145 -0.000003 0.000000 41 H -0.003713 -0.043299 0.372843 -0.051615 0.005142 0.000206 42 H 0.354706 -0.047044 -0.001446 -0.003309 -0.050628 0.001370 7 8 9 10 11 12 1 C -0.011936 -0.031345 0.303276 -0.032843 0.002458 -0.001803 2 O 0.000118 0.001074 -0.017605 -0.001350 -0.011517 0.036519 3 C -0.000063 -0.000011 0.004992 -0.000223 0.000640 -0.000485 4 O 0.002145 0.000007 0.003355 -0.000082 -0.000006 0.000137 5 C -0.021829 -0.008072 -0.025313 0.004691 -0.000192 0.000666 6 C 0.303399 -0.027939 -0.028386 0.000154 -0.000008 0.000007 7 C 4.790817 0.209402 -0.018665 0.003482 -0.000023 -0.000017 8 O 0.209402 8.331241 0.154307 -0.024950 0.001292 -0.000037 9 C -0.018665 0.154307 5.003514 0.332563 -0.039788 -0.008146 10 C 0.003482 -0.024950 0.332563 4.866135 0.263888 -0.030152 11 O -0.000023 0.001292 -0.039788 0.263888 8.254053 0.240212 12 H -0.000017 -0.000037 -0.008146 -0.030152 0.240212 0.339971 13 H -0.000172 0.003529 -0.042684 0.351924 -0.041825 -0.003400 14 H -0.000097 0.002594 -0.033001 0.368032 -0.036555 0.005388 15 H -0.010836 -0.032171 0.362426 -0.046401 0.007195 -0.000339 16 O 0.206744 -0.056558 -0.004663 0.000189 0.000001 -0.000001 17 C -0.032873 -0.002513 -0.000322 -0.000093 0.000001 -0.000000 18 H -0.007922 0.011417 0.000251 -0.000182 -0.000002 0.000000 19 H -0.008519 -0.001060 0.000188 0.000003 0.000000 -0.000000 20 H 0.005050 0.000027 -0.000039 -0.000001 0.000000 0.000000 21 H 0.360424 -0.041653 0.005761 -0.000104 0.000001 -0.000000 22 H -0.044000 0.002745 0.001080 0.000027 0.000000 0.000000 23 O -0.037614 0.000740 0.000118 0.000001 -0.000000 0.000000 24 H 0.006345 -0.000064 -0.000032 -0.000000 0.000000 -0.000000 25 H -0.008032 0.000289 -0.000403 0.000108 -0.000011 -0.000014 26 C 0.000008 -0.000000 0.000139 0.000002 -0.000033 0.000064 27 C -0.000000 -0.000000 0.000003 -0.000000 -0.000000 0.000003 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 29 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 30 C 0.000000 0.000000 -0.000001 -0.000000 0.000000 0.000000 31 C 0.000000 0.000000 -0.000130 0.000000 -0.000005 0.000087 32 H 0.000007 0.000000 0.000102 -0.000019 0.000020 0.000036 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 34 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 35 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 36 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H -0.000002 0.000002 -0.000448 -0.000022 -0.000001 0.000052 42 H -0.001184 0.003615 -0.041877 -0.008194 0.000083 0.000355 13 14 15 16 17 18 1 C -0.014407 0.005645 -0.061296 -0.002041 0.000111 0.000120 2 O 0.000442 -0.000067 0.003563 0.000006 -0.000000 -0.000000 3 C -0.000043 0.000015 -0.000199 -0.000002 0.000000 0.000000 4 O -0.000002 0.000001 0.000020 0.000017 0.000000 0.000000 5 C 0.000130 -0.000145 -0.007354 -0.004225 -0.000066 -0.000036 6 C -0.000017 -0.000004 -0.000231 -0.044697 0.005133 -0.000048 7 C -0.000172 -0.000097 -0.010836 0.206744 -0.032873 -0.007922 8 O 0.003529 0.002594 -0.032171 -0.056558 -0.002513 0.011417 9 C -0.042684 -0.033001 0.362426 -0.004663 -0.000322 0.000251 10 C 0.351924 0.368032 -0.046401 0.000189 -0.000093 -0.000182 11 O -0.041825 -0.036555 0.007195 0.000001 0.000001 -0.000002 12 H -0.003400 0.005388 -0.000339 -0.000001 -0.000000 0.000000 13 H 0.658126 -0.043013 0.006425 -0.000006 0.000002 0.000000 14 H -0.043013 0.589641 -0.005847 -0.000007 -0.000008 0.000283 15 H 0.006425 -0.005847 0.599265 0.014518 0.000297 -0.001345 16 O -0.000006 -0.000007 0.014518 8.241795 0.242638 -0.038223 17 C 0.000002 -0.000008 0.000297 0.242638 4.889961 0.366061 18 H 0.000000 0.000283 -0.001345 -0.038223 0.366061 0.594028 19 H -0.000000 -0.000000 0.000131 -0.037439 0.361168 -0.041610 20 H -0.000000 0.000000 -0.000082 -0.031256 0.379952 -0.034580 21 H 0.000004 0.000004 0.000350 -0.042150 -0.008645 -0.001340 22 H -0.000011 0.000001 0.000060 0.002738 -0.000115 0.000003 23 O 0.000000 -0.000000 0.000024 0.004042 -0.000171 -0.000003 24 H 0.000000 0.000000 -0.000003 0.000010 0.000015 0.000001 25 H -0.000010 0.000004 0.003352 0.008401 -0.000092 0.000012 26 C 0.000001 -0.000000 0.000009 -0.000001 0.000000 -0.000000 27 C 0.000000 0.000000 0.000001 -0.000000 0.000000 0.000000 28 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 30 C 0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 -0.000041 0.000002 -0.000000 0.000000 32 H 0.000001 -0.000000 0.000295 -0.000021 0.000000 -0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 34 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 35 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 36 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 37 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 0.000010 0.000000 -0.000000 0.000000 42 H 0.005906 -0.000134 0.005709 0.000075 0.000002 -0.000001 19 20 21 22 23 24 1 C -0.000015 0.000001 -0.000252 -0.004596 0.005133 0.000207 2 O 0.000000 -0.000000 0.000004 -0.000093 -0.000032 0.000007 3 C 0.000000 -0.000000 0.000004 -0.000015 -0.000119 -0.000078 4 O 0.000000 -0.000000 -0.000044 0.001101 -0.001113 0.005529 5 C 0.000040 -0.000001 0.007118 -0.053023 -0.043098 -0.007978 6 C 0.000075 -0.000127 -0.048413 0.363342 0.215406 -0.019173 7 C -0.008519 0.005050 0.360424 -0.044000 -0.037614 0.006345 8 O -0.001060 0.000027 -0.041653 0.002745 0.000740 -0.000064 9 C 0.000188 -0.000039 0.005761 0.001080 0.000118 -0.000032 10 C 0.000003 -0.000001 -0.000104 0.000027 0.000001 -0.000000 11 O 0.000000 0.000000 0.000001 0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000004 -0.000011 0.000000 0.000000 14 H -0.000000 0.000000 0.000004 0.000001 -0.000000 0.000000 15 H 0.000131 -0.000082 0.000350 0.000060 0.000024 -0.000003 16 O -0.037439 -0.031256 -0.042150 0.002738 0.004042 0.000010 17 C 0.361168 0.379952 -0.008645 -0.000115 -0.000171 0.000015 18 H -0.041610 -0.034580 -0.001340 0.000003 -0.000003 0.000001 19 H 0.607973 -0.031669 0.013109 -0.000003 -0.000002 -0.000003 20 H -0.031669 0.551853 -0.000110 0.000002 0.000000 -0.000001 21 H 0.013109 -0.000110 0.619542 -0.005480 0.003152 -0.000460 22 H -0.000003 0.000002 -0.005480 0.635718 -0.041874 -0.003879 23 O -0.000002 0.000000 0.003152 -0.041874 8.282499 0.240932 24 H -0.000003 -0.000001 -0.000460 -0.003879 0.240932 0.369464 25 H 0.000015 -0.000014 0.000056 0.005814 0.001493 -0.000012 26 C -0.000000 0.000000 -0.000000 0.000017 -0.000008 0.000014 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 -0.000003 0.000002 0.000001 32 H -0.000000 0.000000 -0.000000 -0.000001 -0.000008 0.000002 33 H 0.000000 -0.000000 0.000000 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0.000000 0.000000 0.000000 8 O 0.000289 -0.000000 -0.000000 0.000000 0.000000 0.000000 9 C -0.000403 0.000139 0.000003 -0.000000 0.000000 -0.000001 10 C 0.000108 0.000002 -0.000000 0.000000 -0.000000 -0.000000 11 O -0.000011 -0.000033 -0.000000 0.000000 0.000000 0.000000 12 H -0.000014 0.000064 0.000003 -0.000001 -0.000000 0.000000 13 H -0.000010 0.000001 0.000000 -0.000000 0.000000 0.000000 14 H 0.000004 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.003352 0.000009 0.000001 -0.000000 0.000000 0.000001 16 O 0.008401 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 17 C -0.000092 0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000012 -0.000000 0.000000 0.000000 -0.000000 -0.000000 19 H 0.000015 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 H -0.000014 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H 0.000056 -0.000000 0.000000 0.000000 -0.000000 -0.000000 22 H 0.005814 0.000017 0.000000 -0.000000 0.000000 -0.000000 23 O 0.001493 -0.000008 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000012 0.000014 0.000000 -0.000000 0.000000 -0.000000 25 H 0.587871 0.003511 0.000018 -0.000005 0.000003 -0.000040 26 C 0.003511 4.690189 0.548523 -0.006427 -0.040471 -0.015118 27 C 0.000018 0.548523 5.018661 0.469715 0.001945 -0.059319 28 C -0.000005 -0.006427 0.469715 5.149949 0.459479 -0.066088 29 C 0.000003 -0.040471 0.001945 0.459479 4.468474 0.553611 30 C -0.000040 -0.015118 -0.059319 -0.066088 0.553611 4.977147 31 C -0.001322 0.520407 -0.053610 -0.065761 -0.014635 0.529568 32 H 0.003663 -0.045881 0.008488 0.000224 0.005007 -0.041660 33 H -0.000010 0.004789 0.000569 0.009982 -0.039220 0.340556 34 O 0.000000 0.000169 0.004965 -0.070000 0.290247 -0.054931 35 C -0.000000 -0.000018 0.000427 -0.005519 -0.042528 0.003844 36 H -0.000000 0.000003 -0.000174 0.004529 -0.005433 -0.000054 37 H 0.000000 0.000001 -0.000271 0.005733 -0.004991 0.000159 38 H -0.000000 -0.000000 0.000006 0.000073 0.002691 -0.000072 39 H -0.000000 0.003974 -0.037632 0.346424 -0.048469 0.005838 40 H -0.000002 -0.043305 0.346678 -0.041566 0.003472 0.000794 41 H -0.000591 -0.069829 -0.005000 0.000273 -0.000046 -0.000074 42 H 0.003982 -0.000150 0.000007 -0.000000 0.000000 0.000001 31 32 33 34 35 36 1 C -0.000324 -0.001105 -0.000000 0.000000 -0.000000 0.000000 2 O 0.002043 0.005846 0.000001 -0.000000 -0.000000 -0.000000 3 C -0.042267 -0.012806 -0.000181 0.000001 -0.000000 0.000000 4 O 0.000734 -0.000224 0.000002 -0.000000 0.000000 0.000000 5 C 0.000628 0.002275 0.000001 -0.000000 0.000000 -0.000000 6 C 0.000026 0.000124 -0.000000 -0.000000 0.000000 0.000000 7 C 0.000000 0.000007 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 9 C -0.000130 0.000102 -0.000000 -0.000000 0.000000 -0.000000 10 C 0.000000 -0.000019 0.000000 0.000000 -0.000000 0.000000 11 O -0.000005 0.000020 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000087 0.000036 0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000001 -0.000000 0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000041 0.000295 -0.000000 -0.000000 0.000000 0.000000 16 O 0.000002 -0.000021 0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 H 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 -0.000003 -0.000001 0.000000 0.000000 -0.000000 -0.000000 23 O 0.000002 -0.000008 0.000000 0.000000 0.000000 -0.000000 24 H 0.000001 0.000002 -0.000000 0.000000 0.000000 -0.000000 25 H -0.001322 0.003663 -0.000010 0.000000 -0.000000 -0.000000 26 C 0.520407 -0.045881 0.004789 0.000169 -0.000018 0.000003 27 C -0.053610 0.008488 0.000569 0.004965 0.000427 -0.000174 28 C -0.065761 0.000224 0.009982 -0.070000 -0.005519 0.004529 29 C -0.014635 0.005007 -0.039220 0.290247 -0.042528 -0.005433 30 C 0.529568 -0.041660 0.340556 -0.054931 0.003844 -0.000054 31 C 4.973483 0.349543 -0.043546 0.003638 -0.000116 -0.000001 32 H 0.349543 0.595529 -0.008512 -0.000061 0.000003 -0.000000 33 H -0.043546 -0.008512 0.600352 -0.000937 -0.000195 0.000030 34 O 0.003638 -0.000061 -0.000937 8.211935 0.247611 -0.037332 35 C -0.000116 0.000003 -0.000195 0.247611 4.896713 0.362069 36 H -0.000001 -0.000000 0.000030 -0.037332 0.362069 0.601110 37 H -0.000016 -0.000000 0.000038 -0.037290 0.360909 -0.043090 38 H 0.000004 -0.000000 -0.000033 -0.031444 0.381791 -0.033494 39 H 0.001398 0.000023 -0.000237 -0.009195 0.006345 0.002219 40 H 0.007809 -0.000235 0.000024 -0.000056 -0.000009 0.000003 41 H 0.007938 0.000184 0.000004 -0.000000 0.000000 -0.000000 42 H 0.000066 0.000055 0.000000 0.000000 -0.000000 -0.000000 37 38 39 40 41 42 1 C -0.000000 -0.000000 -0.000000 -0.000015 -0.003713 0.354706 2 O 0.000000 0.000000 0.000001 0.000092 -0.043299 -0.047044 3 C -0.000000 -0.000000 -0.000210 -0.011236 0.372843 -0.001446 4 O -0.000000 0.000000 0.000001 0.000145 -0.051615 -0.003309 5 C 0.000000 0.000000 0.000000 -0.000003 0.005142 -0.050628 6 C -0.000000 0.000000 0.000000 0.000000 0.000206 0.001370 7 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000002 -0.001184 8 O -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.003615 9 C 0.000000 0.000000 0.000000 -0.000000 -0.000448 -0.041877 10 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000022 -0.008194 11 O 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000083 12 H -0.000000 0.000000 0.000000 0.000000 0.000052 0.000355 13 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.005906 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000134 15 H -0.000000 -0.000000 -0.000000 0.000000 0.000010 0.005709 16 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000075 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000002 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 19 H -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 -0.000188 22 H 0.000000 0.000000 -0.000000 -0.000000 -0.000098 0.005701 23 O 0.000000 0.000000 0.000000 -0.000000 0.000003 0.000016 24 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000018 25 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000591 0.003982 26 C 0.000001 -0.000000 0.003974 -0.043305 -0.069829 -0.000150 27 C -0.000271 0.000006 -0.037632 0.346678 -0.005000 0.000007 28 C 0.005733 0.000073 0.346424 -0.041566 0.000273 -0.000000 29 C -0.004991 0.002691 -0.048469 0.003472 -0.000046 0.000000 30 C 0.000159 -0.000072 0.005838 0.000794 -0.000074 0.000001 31 C -0.000016 0.000004 0.001398 0.007809 0.007938 0.000066 32 H -0.000000 -0.000000 0.000023 -0.000235 0.000184 0.000055 33 H 0.000038 -0.000033 -0.000237 0.000024 0.000004 0.000000 34 O -0.037290 -0.031444 -0.009195 -0.000056 -0.000000 0.000000 35 C 0.360909 0.381791 0.006345 -0.000009 0.000000 -0.000000 36 H -0.043090 -0.033494 0.002219 0.000003 -0.000000 -0.000000 37 H 0.598127 -0.032011 0.001986 0.000002 0.000000 0.000000 38 H -0.032011 0.543469 -0.000143 -0.000000 -0.000000 0.000000 39 H 0.001986 -0.000143 0.607697 -0.007982 -0.000003 0.000000 40 H 0.000002 -0.000000 -0.007982 0.608111 0.009613 0.000005 41 H 0.000000 -0.000000 -0.000003 0.009613 0.646339 0.005301 42 H 0.000000 0.000000 0.000000 0.000005 0.005301 0.629510 Mulliken charges: 1 1 C 0.117030 2 O -0.548299 3 C 0.267812 4 O -0.534246 5 C 0.110814 6 C 0.104628 7 C 0.315843 8 O -0.495908 9 C 0.089430 10 C -0.046583 11 O -0.639876 12 H 0.420900 13 H 0.119100 14 H 0.147273 15 H 0.162495 16 O -0.459886 17 C -0.200443 18 H 0.153116 19 H 0.137617 20 H 0.160991 21 H 0.139309 22 H 0.134839 23 O -0.629519 24 H 0.409138 25 H 0.164587 26 C 0.207826 27 C -0.198232 28 C -0.199600 29 C 0.410345 30 C -0.181500 31 C -0.175600 32 H 0.139105 33 H 0.136524 34 O -0.517321 35 C -0.211327 36 H 0.149615 37 H 0.150714 38 H 0.169161 39 H 0.127964 40 H 0.127662 41 H 0.126830 42 H 0.137675 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254704 2 O -0.548299 3 C 0.394642 4 O -0.534246 5 C 0.275401 6 C 0.239467 7 C 0.455152 8 O -0.495908 9 C 0.251925 10 C 0.219790 11 O -0.218976 16 O -0.459886 17 C 0.251280 23 O -0.220381 26 C 0.207826 27 C -0.070570 28 C -0.071636 29 C 0.410345 30 C -0.044976 31 C -0.036495 34 O -0.517321 35 C 0.258162 Electronic spatial extent (au): = 8864.5256 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9079 Y= -1.1178 Z= -2.1233 Tot= 3.0656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.8368 YY= -141.7502 ZZ= -121.6213 XY= 2.3714 XZ= -5.8871 YZ= -1.3262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.2326 YY= -19.6808 ZZ= 0.4481 XY= 2.3714 XZ= -5.8871 YZ= -1.3262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.7279 YYY= -35.8628 ZZZ= 1.3825 XYY= 7.5650 XXY= -0.4395 XXZ= 3.8144 XZZ= -26.8918 YZZ= -5.9648 YYZ= -21.0347 XYZ= -1.6231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7345.8882 YYYY= -1649.4294 ZZZZ= -913.9699 XXXY= 76.0568 XXXZ= -173.6387 YYYX= 7.5038 YYYZ= 5.5057 ZZZX= -39.9316 ZZZY= -5.6050 XXYY= -1792.1434 XXZZ= -1586.2417 YYZZ= -403.4656 XXYZ= 10.5314 YYXZ= 28.1278 ZZXY= 29.5059 N-N= 1.942635131544D+03 E-N=-6.478575788526D+03 KE= 1.100923619480D+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 -0.001897889 -0.012703304 -0.011495621 2 8 -0.005301390 -0.000135488 0.020025305 3 6 0.006965873 0.015510962 0.009117634 4 8 0.015679298 0.000536831 0.003860357 5 6 -0.010808267 0.012219870 -0.014947119 6 6 0.018608625 -0.004902001 0.018926582 7 6 -0.002068730 -0.008805777 -0.039496468 8 8 0.033535785 -0.019466609 0.018714441 9 6 -0.035713918 0.016678275 0.014743800 10 6 -0.006530953 0.005581881 -0.004908826 11 8 -0.031617316 -0.010475464 -0.010271093 12 1 0.023564535 0.004832441 0.014937668 13 1 -0.000355439 -0.009103342 -0.008136684 14 1 0.012449093 0.003727297 0.005478658 15 1 0.006988887 0.013797546 -0.006104913 16 8 0.013092149 0.014147719 0.007067721 17 6 -0.009526815 -0.004976147 -0.004323105 18 1 0.009718276 -0.005318716 -0.005652855 19 1 -0.005921082 -0.000001806 0.008420384 20 1 0.004723992 0.013493314 -0.000845902 21 1 -0.012501884 0.002377232 0.012913217 22 1 -0.014596681 -0.005932489 0.003892405 23 8 -0.022158680 -0.019857918 -0.030636958 24 1 0.021983820 0.008867178 0.014511783 25 1 -0.002511007 0.012573329 -0.010253043 26 6 -0.012826201 0.038036345 -0.049582037 27 6 0.020771966 0.060825821 -0.008077874 28 6 0.042676918 0.033053723 0.060425816 29 6 0.010036662 -0.018573040 0.043009304 30 6 -0.028938137 -0.076654693 0.002008143 31 6 -0.033722600 -0.033359621 -0.045143320 32 1 0.004337646 0.004395715 0.008210310 33 1 0.004209116 0.008743059 0.001315485 34 8 -0.005004808 -0.004045654 -0.007424386 35 6 0.004486608 0.002556930 0.007895313 36 1 -0.011114103 0.001583038 0.005335961 37 1 0.010264885 -0.006335132 -0.002859168 38 1 -0.001865725 0.007487520 -0.012855984 39 1 -0.004928789 -0.006251943 -0.005254953 40 1 -0.003338370 -0.008425805 0.000811387 41 1 0.000587216 -0.012323821 0.000147753 42 1 -0.001432562 -0.013377254 -0.003499117 ------------------------------------------------------------------- Cartesian Forces: Max 0.076654693 RMS 0.018821306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065575733 RMS 0.011666645 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 --- 0.00230 0.00564 0.00625 0.01111 0.01279 Eigenvalues --- 0.01348 0.01467 0.01476 0.01491 0.01550 Eigenvalues --- 0.01579 0.01892 0.02015 0.02638 0.02792 Eigenvalues --- 0.02811 0.02825 0.02838 0.02845 0.02847 Eigenvalues --- 0.02854 0.02929 0.03553 0.04486 0.04566 Eigenvalues --- 0.04856 0.05005 0.05076 0.05185 0.05500 Eigenvalues --- 0.05548 0.05811 0.06419 0.06490 0.06665 Eigenvalues --- 0.06704 0.07252 0.07342 0.07599 0.09072 Eigenvalues --- 0.09789 0.10168 0.10184 0.10460 0.10577 Eigenvalues --- 0.10634 0.11590 0.13170 0.13782 0.14447 Eigenvalues --- 0.15760 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 0.17214 0.18165 Eigenvalues --- 0.19402 0.19658 0.20040 0.22000 0.22022 Eigenvalues --- 0.22952 0.23296 0.23999 0.24995 0.25000 Eigenvalues --- 0.25000 0.25000 0.26188 0.27963 0.28887 Eigenvalues --- 0.29266 0.30826 0.31043 0.31520 0.31559 Eigenvalues --- 0.31567 0.31705 0.31754 0.31902 0.31955 Eigenvalues --- 0.31964 0.31967 0.32003 0.32036 0.32052 Eigenvalues --- 0.32056 0.33269 0.33293 0.33421 0.33502 Eigenvalues --- 0.36060 0.36480 0.36692 0.38476 0.41576 Eigenvalues --- 0.42749 0.42922 0.43193 0.43580 0.43887 Eigenvalues --- 0.44235 0.49602 0.49917 0.50298 0.55767 Eigenvalues --- 0.56063 0.56569 0.56796 0.59046 0.59377 RFO step: Lambda=-7.15051333D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.06110943 RMS(Int)= 0.00135109 Iteration 2 RMS(Cart)= 0.00200504 RMS(Int)= 0.00029546 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00029546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65441 0.01866 0.00000 0.02815 0.02833 2.68275 R2 2.85490 0.00365 0.00000 0.01064 0.01061 2.86551 R3 2.88654 0.00040 0.00000 0.00025 0.00037 2.88690 R4 2.11730 -0.01160 0.00000 -0.02323 -0.02323 2.09407 R5 2.70580 0.00818 0.00000 0.01092 0.01083 2.71663 R6 2.71229 0.01014 0.00000 0.01555 0.01536 2.72764 R7 2.86345 -0.00429 0.00000 -0.00875 -0.00875 2.85470 R8 2.11643 -0.01155 0.00000 -0.02312 -0.02312 2.09330 R9 2.65508 0.01485 0.00000 0.02402 0.02401 2.67909 R10 2.87233 0.00331 0.00000 0.00555 0.00500 2.87733 R11 2.11388 -0.01390 0.00000 -0.02772 -0.02772 2.08616 R12 2.93492 -0.00646 0.00000 -0.01432 -0.01445 2.92047 R13 2.11295 -0.01107 0.00000 -0.02204 -0.02204 2.09091 R14 2.66174 0.01109 0.00000 0.01673 0.01673 2.67847 R15 2.75088 -0.01022 0.00000 -0.01935 -0.01916 2.73171 R16 2.69466 -0.01914 0.00000 -0.03043 -0.03043 2.66423 R17 2.12630 -0.01489 0.00000 -0.03021 -0.03021 2.09609 R18 2.74282 -0.00422 0.00000 -0.00605 -0.00550 2.73732 R19 2.92220 -0.00194 0.00000 -0.00429 -0.00429 2.91791 R20 2.11658 -0.01605 0.00000 -0.03213 -0.03213 2.08446 R21 2.66590 0.00684 0.00000 0.01039 0.01039 2.67629 R22 2.10910 -0.00786 0.00000 -0.01557 -0.01557 2.09353 R23 2.11023 -0.01400 0.00000 -0.02778 -0.02778 2.08246 R24 1.78403 0.02830 0.00000 0.03312 0.03312 1.81715 R25 2.67767 0.00125 0.00000 0.00193 0.00193 2.67959 R26 2.10779 -0.01178 0.00000 -0.02329 -0.02329 2.08450 R27 2.10838 -0.00981 0.00000 -0.01942 -0.01942 2.08896 R28 2.10742 -0.01402 0.00000 -0.02771 -0.02771 2.07972 R29 1.78137 0.02771 0.00000 0.03227 0.03227 1.81364 R30 2.53824 0.05904 0.00000 0.07207 0.07204 2.61028 R31 2.53777 0.06558 0.00000 0.07990 0.07987 2.61764 R32 2.53685 0.05796 0.00000 0.07043 0.07043 2.60728 R33 2.08540 -0.00909 0.00000 -0.01742 -0.01742 2.06798 R34 2.54721 0.05713 0.00000 0.07055 0.07057 2.61778 R35 2.08178 -0.00919 0.00000 -0.01751 -0.01751 2.06427 R36 2.54606 0.05850 0.00000 0.07203 0.07205 2.61811 R37 2.59949 -0.00916 0.00000 -0.01244 -0.01244 2.58705 R38 2.53487 0.05243 0.00000 0.06337 0.06337 2.59824 R39 2.08581 -0.00957 0.00000 -0.01834 -0.01834 2.06747 R40 2.08318 -0.01020 0.00000 -0.01948 -0.01948 2.06369 R41 2.67432 0.00091 0.00000 0.00139 0.00139 2.67572 R42 2.10927 -0.01126 0.00000 -0.02230 -0.02230 2.08697 R43 2.10904 -0.01130 0.00000 -0.02238 -0.02238 2.08666 R44 2.10748 -0.01447 0.00000 -0.02860 -0.02860 2.07888 A1 1.73700 0.00387 0.00000 0.01643 0.01590 1.75290 A2 2.05492 -0.00007 0.00000 0.00965 0.00912 2.06404 A3 1.88551 0.00077 0.00000 0.00549 0.00589 1.89140 A4 1.88502 0.00501 0.00000 0.02348 0.02357 1.90859 A5 1.97300 -0.00899 0.00000 -0.03883 -0.03880 1.93420 A6 1.92372 -0.00097 0.00000 -0.01639 -0.01659 1.90714 A7 1.82339 -0.00194 0.00000 -0.00136 -0.00117 1.82222 A8 1.85469 0.00173 0.00000 0.00552 0.00535 1.86003 A9 1.95419 -0.00539 0.00000 -0.01468 -0.01458 1.93961 A10 1.87664 0.00420 0.00000 0.01802 0.01798 1.89462 A11 1.96279 0.00478 0.00000 0.01158 0.01171 1.97450 A12 1.87041 -0.00306 0.00000 -0.00857 -0.00857 1.86183 A13 1.93986 -0.00201 0.00000 -0.01061 -0.01059 1.92927 A14 1.84286 0.00133 0.00000 0.00910 0.00890 1.85176 A15 1.75583 0.00012 0.00000 0.00153 0.00154 1.75737 A16 1.81898 0.00413 0.00000 0.03460 0.03408 1.85306 A17 1.97813 -0.00364 0.00000 -0.02228 -0.02183 1.95631 A18 2.05428 -0.00186 0.00000 -0.00526 -0.00526 2.04903 A19 1.90054 0.00159 0.00000 0.01001 0.00990 1.91044 A20 1.94822 -0.00054 0.00000 -0.01768 -0.01754 1.93068 A21 1.88073 -0.00028 0.00000 -0.00589 -0.00659 1.87414 A22 1.93688 -0.00801 0.00000 -0.02382 -0.02457 1.91231 A23 1.91217 0.01698 0.00000 0.05966 0.06008 1.97225 A24 1.92868 -0.00081 0.00000 -0.01845 -0.01839 1.91028 A25 1.93679 -0.01198 0.00000 -0.03682 -0.03667 1.90012 A26 1.86917 0.00409 0.00000 0.02553 0.02494 1.89411 A27 2.00165 -0.00587 0.00000 -0.02072 -0.02036 1.98129 A28 1.94038 -0.01002 0.00000 -0.03430 -0.03458 1.90580 A29 1.81653 0.00976 0.00000 0.04136 0.04161 1.85814 A30 1.92699 0.00752 0.00000 0.01783 0.01681 1.94380 A31 1.88820 -0.00273 0.00000 -0.01560 -0.01547 1.87273 A32 1.88263 0.00201 0.00000 0.01522 0.01565 1.89828 A33 1.83886 0.02556 0.00000 0.09339 0.09435 1.93321 A34 1.89598 -0.01310 0.00000 -0.04547 -0.04572 1.85026 A35 1.89461 0.01924 0.00000 0.06616 0.06576 1.96037 A36 1.94908 -0.00311 0.00000 -0.01077 -0.01203 1.93705 A37 1.90811 0.00180 0.00000 0.00221 0.00304 1.91115 A38 1.95448 -0.00061 0.00000 -0.01203 -0.01282 1.94166 A39 1.86028 -0.00298 0.00000 0.00450 0.00432 1.86460 A40 1.91465 0.00825 0.00000 0.02541 0.02536 1.94002 A41 1.94027 -0.00638 0.00000 -0.01944 -0.02008 1.92019 A42 1.94577 -0.00328 0.00000 -0.01730 -0.01745 1.92832 A43 1.88885 0.00561 0.00000 0.03587 0.03590 1.92475 A44 1.87158 -0.00428 0.00000 -0.01510 -0.01487 1.85672 A45 1.90058 0.00039 0.00000 -0.00778 -0.00816 1.89242 A46 1.88848 0.00139 0.00000 0.00466 0.00466 1.89315 A47 1.98145 -0.00265 0.00000 -0.00639 -0.00639 1.97506 A48 1.93175 0.00422 0.00000 0.01429 0.01430 1.94605 A49 1.92658 0.00279 0.00000 0.00885 0.00884 1.93543 A50 1.88129 -0.00487 0.00000 -0.01598 -0.01595 1.86534 A51 1.93374 -0.00447 0.00000 -0.01551 -0.01554 1.91820 A52 1.89218 0.00159 0.00000 0.00630 0.00635 1.89852 A53 1.89685 0.00065 0.00000 0.00180 0.00183 1.89867 A54 1.87910 -0.00373 0.00000 -0.01248 -0.01248 1.86662 A55 2.11435 -0.00485 0.00000 -0.01241 -0.01239 2.10196 A56 2.11972 0.00039 0.00000 0.00021 0.00024 2.11996 A57 2.04911 0.00445 0.00000 0.01221 0.01216 2.06127 A58 2.11640 -0.00081 0.00000 -0.00075 -0.00077 2.11563 A59 2.09030 0.00063 0.00000 0.00111 0.00112 2.09142 A60 2.07648 0.00019 0.00000 -0.00035 -0.00034 2.07614 A61 2.13092 -0.00964 0.00000 -0.02496 -0.02493 2.10599 A62 2.03966 0.00748 0.00000 0.02139 0.02137 2.06103 A63 2.11261 0.00216 0.00000 0.00357 0.00356 2.11617 A64 2.02123 0.01585 0.00000 0.03831 0.03836 2.05959 A65 2.18840 -0.00337 0.00000 -0.00814 -0.00816 2.18023 A66 2.07341 -0.01248 0.00000 -0.03010 -0.03013 2.04328 A67 2.13990 -0.00918 0.00000 -0.02408 -0.02406 2.11584 A68 2.07241 0.00242 0.00000 0.00477 0.00476 2.07718 A69 2.07087 0.00676 0.00000 0.01931 0.01929 2.09017 A70 2.10878 -0.00067 0.00000 -0.00072 -0.00075 2.10803 A71 2.09769 0.00074 0.00000 0.00171 0.00172 2.09941 A72 2.07670 -0.00007 0.00000 -0.00100 -0.00099 2.07572 A73 2.07101 -0.00403 0.00000 -0.00972 -0.00972 2.06129 A74 1.92477 0.00572 0.00000 0.01901 0.01901 1.94378 A75 1.92478 0.00520 0.00000 0.01727 0.01726 1.94204 A76 1.88095 -0.00708 0.00000 -0.02343 -0.02334 1.85761 A77 1.95357 -0.00653 0.00000 -0.02233 -0.02240 1.93117 A78 1.88822 0.00110 0.00000 0.00393 0.00402 1.89224 A79 1.88937 0.00134 0.00000 0.00475 0.00483 1.89420 D1 0.73163 -0.00312 0.00000 -0.01971 -0.01995 0.71168 D2 2.76059 0.00553 0.00000 0.02411 0.02433 2.78492 D3 -1.33076 0.00482 0.00000 0.01397 0.01383 -1.31692 D4 -0.83387 0.00523 0.00000 0.03139 0.03142 -0.80245 D5 -2.96955 0.00564 0.00000 0.02331 0.02304 -2.94651 D6 1.19201 0.00562 0.00000 0.03461 0.03472 1.22673 D7 -2.98793 0.00128 0.00000 0.00251 0.00213 -2.98580 D8 1.15957 0.00170 0.00000 -0.00557 -0.00625 1.15332 D9 -0.96205 0.00168 0.00000 0.00572 0.00542 -0.95663 D10 1.16207 0.00483 0.00000 0.03199 0.03186 1.19393 D11 -0.97361 0.00525 0.00000 0.02392 0.02348 -0.95013 D12 -3.09523 0.00523 0.00000 0.03521 0.03516 -3.06008 D13 3.08828 0.00783 0.00000 0.03300 0.03208 3.12036 D14 1.01505 0.00217 0.00000 0.01854 0.01870 1.03376 D15 -1.03081 -0.00430 0.00000 -0.02168 -0.02148 -1.05229 D16 -1.24785 0.01614 0.00000 0.07537 0.07470 -1.17314 D17 2.96211 0.01049 0.00000 0.06090 0.06132 3.02344 D18 0.91625 0.00402 0.00000 0.02068 0.02114 0.93738 D19 0.91534 0.00767 0.00000 0.03219 0.03141 0.94675 D20 -1.15788 0.00201 0.00000 0.01772 0.01803 -1.13985 D21 3.07944 -0.00446 0.00000 -0.02250 -0.02216 3.05728 D22 -0.37707 0.00289 0.00000 0.00817 0.00820 -0.36887 D23 -2.52640 -0.00090 0.00000 -0.00091 -0.00093 -2.52732 D24 1.62117 0.00216 0.00000 0.00936 0.00944 1.63061 D25 -0.17346 0.00249 0.00000 0.01471 0.01460 -0.15886 D26 1.97046 -0.00010 0.00000 0.00731 0.00732 1.97778 D27 -2.17594 -0.00172 0.00000 -0.00456 -0.00453 -2.18047 D28 -2.24697 0.00000 0.00000 -0.00482 -0.00491 -2.25188 D29 0.88922 0.00042 0.00000 -0.00137 -0.00149 0.88773 D30 1.94926 -0.00176 0.00000 -0.00967 -0.00959 1.93967 D31 -1.19774 -0.00135 0.00000 -0.00622 -0.00617 -1.20391 D32 -0.14782 0.00029 0.00000 0.00080 0.00086 -0.14695 D33 2.98837 0.00070 0.00000 0.00426 0.00428 2.99266 D34 0.60926 -0.00359 0.00000 -0.02754 -0.02738 0.58188 D35 2.57043 0.00069 0.00000 0.01292 0.01252 2.58295 D36 -1.47369 -0.00017 0.00000 -0.00714 -0.00742 -1.48110 D37 -1.01876 0.00149 0.00000 0.01623 0.01590 -1.00286 D38 1.09501 -0.00453 0.00000 -0.02466 -0.02463 1.07039 D39 -3.12774 0.00624 0.00000 0.02951 0.02930 -3.09843 D40 -2.94437 -0.00050 0.00000 -0.00581 -0.00601 -2.95038 D41 -0.83059 -0.00651 0.00000 -0.04671 -0.04654 -0.87713 D42 1.22984 0.00425 0.00000 0.00747 0.00740 1.23724 D43 1.12258 -0.00060 0.00000 0.00136 0.00095 1.12353 D44 -3.04684 -0.00662 0.00000 -0.03953 -0.03958 -3.08641 D45 -0.98640 0.00415 0.00000 0.01464 0.01435 -0.97205 D46 1.02450 -0.01171 0.00000 -0.05011 -0.05010 0.97441 D47 -1.17690 -0.00870 0.00000 -0.02842 -0.02884 -1.20574 D48 3.08392 -0.01177 0.00000 -0.05306 -0.05306 3.03086 D49 -1.09439 -0.00123 0.00000 -0.00603 -0.00576 -1.10014 D50 2.98740 0.00179 0.00000 0.01566 0.01550 3.00289 D51 0.96504 -0.00129 0.00000 -0.00898 -0.00872 0.95631 D52 3.11798 0.00180 0.00000 -0.00259 -0.00272 3.11526 D53 0.91658 0.00482 0.00000 0.01910 0.01854 0.93511 D54 -1.10578 0.00175 0.00000 -0.00554 -0.00569 -1.11147 D55 -1.09868 0.00048 0.00000 -0.00171 -0.00306 -1.10174 D56 3.10987 -0.00254 0.00000 -0.00951 -0.00905 3.10082 D57 1.00348 0.00288 0.00000 0.01852 0.01942 1.02290 D58 -1.03331 0.00206 0.00000 0.00532 0.00572 -1.02759 D59 1.17501 -0.00993 0.00000 -0.04295 -0.04303 1.13198 D60 -3.05172 -0.00485 0.00000 -0.02369 -0.02385 -3.07557 D61 -2.87860 -0.00518 0.00000 -0.02158 -0.02152 -2.90012 D62 1.16248 0.00451 0.00000 0.01869 0.01876 1.18123 D63 -0.89740 0.00238 0.00000 0.01845 0.01833 -0.87907 D64 1.10677 -0.00747 0.00000 -0.03076 -0.02988 1.07690 D65 -3.11170 0.00912 0.00000 0.02380 0.02399 -3.08771 D66 -1.05410 0.00622 0.00000 0.02344 0.02345 -1.03065 D67 -1.15263 -0.00721 0.00000 -0.04345 -0.04344 -1.19607 D68 0.93585 0.00110 0.00000 0.00543 0.00521 0.94106 D69 3.06009 -0.00517 0.00000 -0.03028 -0.03011 3.02998 D70 3.06498 -0.00362 0.00000 -0.02833 -0.02859 3.03639 D71 -1.12972 0.00469 0.00000 0.02054 0.02005 -1.10967 D72 0.99452 -0.00158 0.00000 -0.01516 -0.01527 0.97925 D73 0.94923 -0.00214 0.00000 -0.01779 -0.01747 0.93177 D74 3.03771 0.00617 0.00000 0.03108 0.03118 3.06889 D75 -1.12123 -0.00010 0.00000 -0.00462 -0.00414 -1.12537 D76 0.93715 0.00112 0.00000 0.01240 0.01283 0.94998 D77 -1.18251 0.00044 0.00000 -0.00149 -0.00200 -1.18451 D78 3.05291 -0.00066 0.00000 -0.00297 -0.00289 3.05002 D79 -1.11188 0.00080 0.00000 0.00383 0.00378 -1.10810 D80 1.03545 -0.00004 0.00000 0.00007 0.00011 1.03555 D81 3.10473 -0.00059 0.00000 -0.00229 -0.00228 3.10245 D82 3.13473 0.00070 0.00000 0.00561 0.00561 3.14034 D83 -0.00247 0.00038 0.00000 0.00319 0.00319 0.00072 D84 -0.00167 0.00031 0.00000 0.00232 0.00234 0.00067 D85 -3.13887 -0.00001 0.00000 -0.00010 -0.00008 -3.13895 D86 -3.13614 -0.00059 0.00000 -0.00478 -0.00479 -3.14093 D87 -0.00005 -0.00084 0.00000 -0.00679 -0.00682 -0.00687 D88 0.00024 -0.00022 0.00000 -0.00152 -0.00151 -0.00127 D89 3.13633 -0.00046 0.00000 -0.00353 -0.00354 3.13279 D90 0.00637 -0.00041 0.00000 -0.00302 -0.00300 0.00337 D91 -3.13687 -0.00031 0.00000 -0.00229 -0.00228 -3.13915 D92 -3.13958 -0.00010 0.00000 -0.00061 -0.00059 -3.14018 D93 0.00036 0.00001 0.00000 0.00012 0.00013 0.00049 D94 -0.00901 0.00027 0.00000 0.00235 0.00238 -0.00663 D95 -3.13231 -0.00026 0.00000 -0.00246 -0.00251 -3.13482 D96 3.13430 0.00015 0.00000 0.00158 0.00162 3.13592 D97 0.01099 -0.00038 0.00000 -0.00324 -0.00327 0.00772 D98 0.00760 -0.00016 0.00000 -0.00152 -0.00155 0.00606 D99 -3.13269 -0.00005 0.00000 -0.00068 -0.00071 -3.13340 D100 3.13218 0.00041 0.00000 0.00314 0.00313 3.13531 D101 -0.00811 0.00052 0.00000 0.00398 0.00397 -0.00414 D102 0.07793 -0.00025 0.00000 -0.00272 -0.00277 0.07515 D103 -3.04488 -0.00106 0.00000 -0.00833 -0.00828 -3.05316 D104 -0.00345 0.00020 0.00000 0.00132 0.00129 -0.00216 D105 -3.13960 0.00044 0.00000 0.00330 0.00328 -3.13632 D106 3.13684 0.00009 0.00000 0.00046 0.00043 3.13728 D107 0.00069 0.00033 0.00000 0.00245 0.00243 0.00311 D108 -1.13090 0.00035 0.00000 0.00160 0.00146 -1.12944 D109 1.03557 -0.00035 0.00000 -0.00156 -0.00143 1.03414 D110 3.09463 0.00000 0.00000 0.00002 0.00003 3.09466 Item Value Threshold Converged? Maximum Force 0.065576 0.000450 NO RMS Force 0.011667 0.000300 NO Maximum Displacement 0.395901 0.001800 NO RMS Displacement 0.060836 0.001200 NO Predicted change in Energy=-3.878634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017106 -0.012277 0.011987 2 8 0 0.004389 -0.000328 1.431422 3 6 0 1.401978 -0.009032 1.768034 4 8 0 2.100141 -0.523529 0.614221 5 6 0 1.099799 -0.997994 -0.271278 6 6 0 1.382397 -0.901135 -1.764302 7 6 0 0.061787 -1.210305 -2.505116 8 8 0 -1.035513 -0.356860 -2.108620 9 6 0 -1.292666 -0.477546 -0.688220 10 6 0 -2.516683 0.384794 -0.310898 11 8 0 -2.884050 0.186376 1.042386 12 1 0 -2.113613 0.349362 1.594228 13 1 0 -2.298409 1.454937 -0.496588 14 1 0 -3.391904 0.097723 -0.915841 15 1 0 -1.537469 -1.517328 -0.413202 16 8 0 -0.258488 -2.572424 -2.332680 17 6 0 -1.269496 -3.024125 -3.218399 18 1 0 -2.226046 -2.505085 -3.038473 19 1 0 -0.960352 -2.889304 -4.271125 20 1 0 -1.407511 -4.098599 -3.024379 21 1 0 0.253625 -1.022359 -3.581315 22 1 0 1.712889 0.125094 -2.013083 23 8 0 2.376636 -1.812491 -2.200067 24 1 0 3.191095 -1.573196 -1.752305 25 1 0 0.822803 -2.030077 0.005817 26 6 0 1.655159 -0.812601 3.021914 27 6 0 2.386860 -0.273952 4.062329 28 6 0 2.626567 -0.992848 5.215297 29 6 0 2.140086 -2.282008 5.358060 30 6 0 1.403057 -2.818472 4.314771 31 6 0 1.164815 -2.099956 3.166989 32 1 0 0.574862 -2.557677 2.370095 33 1 0 1.004334 -3.832520 4.413217 34 8 0 2.318950 -3.069106 6.463802 35 6 0 2.973914 -2.504945 7.585227 36 1 0 4.022794 -2.249556 7.352265 37 1 0 2.432097 -1.619685 7.962099 38 1 0 2.970006 -3.277026 8.368864 39 1 0 3.209397 -0.516246 6.006764 40 1 0 2.785533 0.741744 3.978792 41 1 0 1.738633 1.037681 1.902638 42 1 0 0.250132 1.000450 -0.349852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419649 0.000000 3 C 2.257767 1.437581 0.000000 4 O 2.259822 2.309487 1.443406 0.000000 5 C 1.516362 2.257088 2.286515 1.417712 0.000000 6 C 2.429790 3.594859 3.643299 2.512989 1.522618 7 C 2.788782 4.118698 4.636699 3.789038 2.472363 8 O 2.377575 3.706806 4.592471 4.156196 2.889020 9 C 1.527684 2.530409 3.676111 3.634502 2.483666 10 C 2.551432 3.088657 4.453421 4.795410 3.872030 11 O 3.052959 2.920495 4.351413 5.052668 4.358842 12 H 2.651341 2.152840 3.538084 4.413397 3.952404 13 H 2.759657 3.337349 4.578710 4.949289 4.197077 14 H 3.501746 4.129657 5.495079 5.734945 4.668132 15 H 2.181162 2.842755 3.958926 3.908381 2.691660 16 O 3.479955 4.566536 5.113119 4.294802 2.927995 17 C 4.590763 5.690956 6.410310 5.682993 4.290023 18 H 4.516505 5.588257 6.518846 5.998718 4.581478 19 H 5.245193 6.464980 7.095634 6.231381 4.880580 20 H 5.277383 6.216385 6.898188 6.190650 4.845608 21 H 3.742376 5.121933 5.564268 4.610962 3.416570 22 H 2.666957 3.846989 3.796248 2.733752 2.161271 23 O 3.723433 4.700979 4.466346 3.107746 2.452335 24 H 3.980169 4.771281 4.247391 2.809346 2.626369 25 H 2.185635 2.611902 2.743260 2.066744 1.103949 26 C 3.535060 2.431973 1.510642 2.465473 3.344833 27 C 4.717287 3.559875 2.510770 3.468998 4.578308 28 C 5.918189 4.709418 3.788289 4.654813 5.695046 29 C 6.195616 5.018540 4.312715 5.059432 5.866884 30 C 5.329685 4.267541 3.791942 4.409848 4.943475 31 C 3.963506 2.960949 2.526913 3.142703 3.611125 32 H 3.519967 2.783268 2.746306 3.089875 3.112077 33 H 5.916791 4.957488 4.666281 5.155830 5.476143 34 O 7.511809 6.332411 5.679360 6.383215 7.151023 35 C 8.515490 7.277397 6.522293 7.299618 8.216318 36 H 8.672133 7.500865 6.562946 7.216440 8.260067 37 H 8.472700 7.153029 6.482422 7.436603 8.363612 38 H 9.456152 8.225553 7.530568 8.274835 9.129278 39 H 6.826541 5.609991 4.635824 5.505454 6.640504 40 H 4.915168 3.843764 2.713916 3.659374 4.891981 41 H 2.785605 2.075357 1.107729 2.056231 3.045980 42 H 1.108133 2.057883 2.613664 2.583501 2.172990 6 7 8 9 10 6 C 0.000000 7 C 1.545445 0.000000 8 O 2.502214 1.445561 0.000000 9 C 2.914334 2.381721 1.448527 0.000000 10 C 4.355321 3.742652 2.444529 1.544092 0.000000 11 O 5.221374 4.818034 3.693378 2.443009 1.416229 12 H 5.006551 4.895871 3.920732 2.562674 1.947621 13 H 4.550440 4.087570 2.734257 2.186946 1.107849 14 H 4.950914 4.020537 2.679916 2.188503 1.101989 15 H 3.275788 2.651036 2.114968 1.103046 2.141820 16 O 2.410138 1.409850 2.358537 2.856972 4.234642 17 C 3.695135 2.360303 2.898390 3.589904 4.650782 18 H 4.149340 2.682369 2.626188 3.241266 3.984412 19 H 3.965533 2.642460 3.330969 4.331770 5.368919 20 H 4.426641 3.281876 3.870091 4.310783 5.356683 21 H 2.142512 1.109202 2.067267 3.325333 4.511132 22 H 1.106464 2.179800 2.791974 3.339431 4.566636 23 O 1.417383 2.411267 3.710793 4.187068 5.686967 24 H 1.929559 3.238978 4.412555 4.736754 6.204040 25 H 2.172781 2.748809 3.274727 2.714268 4.133289 26 C 4.794799 5.765853 5.811178 4.750476 5.472262 27 C 5.945749 7.029513 7.056920 6.012327 6.603317 28 C 7.090217 8.138191 8.213104 7.104747 7.673965 29 C 7.294446 8.203499 8.339181 7.183131 7.806050 30 C 6.374303 7.134148 7.298364 6.146281 6.857265 31 C 5.079581 5.846446 5.975942 4.851192 5.641198 32 H 4.526531 5.083929 5.243643 4.143416 5.040190 33 H 6.848189 7.458400 7.666521 6.523551 7.245727 34 O 8.560311 9.433526 9.596620 8.420888 9.011622 35 C 9.618671 10.581664 10.707962 9.527013 10.042213 36 H 9.586539 10.674155 10.893903 9.800180 10.412907 37 H 9.809234 10.740044 10.725597 9.487168 9.846362 38 H 10.528362 11.444322 11.590911 10.394144 10.901878 39 H 7.992218 9.101718 9.159920 8.068016 8.573956 40 H 6.136038 7.298654 7.270757 6.316595 6.829520 41 H 4.163215 5.224323 5.072556 4.265821 4.840839 42 H 2.626541 3.093231 2.566795 2.163143 2.834751 11 12 13 14 15 11 O 0.000000 12 H 0.961597 0.000000 13 H 2.078621 2.372332 0.000000 14 H 2.024952 2.828038 1.792634 0.000000 15 H 2.614311 2.801115 3.069258 2.509973 0.000000 16 O 5.088775 5.234399 4.873618 4.353781 2.536419 17 C 5.573903 5.937536 5.341247 4.421801 3.195525 18 H 4.932580 5.442649 4.706186 3.555193 2.888226 19 H 6.433804 6.798628 5.908465 5.108102 4.135089 20 H 6.089315 6.450927 6.166456 5.098319 3.673975 21 H 5.717050 5.854202 4.708016 4.652871 3.672867 22 H 5.520100 5.263564 4.489850 5.221456 3.977688 23 O 6.494905 6.263595 5.952645 6.210814 4.312799 24 H 6.914751 6.560140 6.393830 6.843063 4.914839 25 H 4.441610 4.099673 4.705284 4.810483 2.451403 26 C 5.051822 4.194292 5.757802 6.465868 4.742313 27 C 6.092163 5.170522 6.761991 7.636389 6.080848 28 C 7.012179 6.114161 7.929229 8.660381 7.020988 29 C 7.068232 6.259751 8.242687 8.696428 6.885972 30 C 6.173889 5.459257 7.423749 7.671711 5.717814 31 C 5.112198 4.384156 6.168710 6.500999 4.523225 32 H 4.610500 4.034940 5.707419 5.795150 3.645684 33 H 6.529437 5.929285 7.935458 7.948118 5.925807 34 O 8.189085 7.419318 9.499158 9.854024 8.035743 35 C 9.185191 8.361942 10.430427 10.934610 9.235954 36 H 9.667101 8.807091 10.737103 11.351170 9.578891 37 H 8.910988 8.067863 10.167614 10.755757 9.268959 38 H 9.997120 9.213553 11.346537 11.750259 10.026891 39 H 7.891060 6.968083 8.747290 9.585228 8.046792 40 H 6.408985 5.462759 6.810590 7.907776 6.563639 41 H 4.778489 3.925391 4.714668 5.928723 4.756473 42 H 3.524790 3.129002 2.592904 3.794692 3.088485 16 17 18 19 20 16 O 0.000000 17 C 1.417980 0.000000 18 H 2.091401 1.103070 0.000000 19 H 2.085808 1.105432 1.808048 0.000000 20 H 2.031725 1.100538 1.791503 1.793522 0.000000 21 H 2.055249 2.541392 2.939714 2.331322 3.540169 22 H 3.356349 4.501666 4.846078 4.618611 5.347822 23 O 2.745718 3.974838 4.729407 4.072383 4.497282 24 H 3.637983 4.914418 5.645180 5.031015 5.398426 25 H 2.632851 3.970065 4.334607 4.712764 4.293620 26 C 5.952370 7.237814 7.393006 8.021348 7.532289 27 C 7.292255 8.598918 8.756611 9.353628 8.902056 28 C 8.233503 9.509607 9.693267 10.317691 9.685645 29 C 8.061327 9.259138 9.466501 10.134235 9.281741 30 C 6.856375 7.995842 8.206022 8.905523 7.962483 31 C 5.700472 6.895879 7.083067 7.775921 6.996033 32 H 4.776064 5.903431 6.091015 6.824417 5.950175 33 H 6.977800 8.004084 8.229527 8.953627 7.823402 34 O 9.179759 10.325889 10.548381 11.226077 10.245581 35 C 10.431581 11.618710 11.828043 12.497971 11.588803 36 H 10.593951 11.846824 12.127685 12.662710 11.856724 37 H 10.683139 11.860767 11.978932 12.758230 11.899172 38 H 11.200120 12.341070 12.558749 13.242635 12.232891 39 H 9.262853 10.557158 10.738521 11.342541 10.756888 40 H 7.751416 9.078799 9.214110 9.761009 9.489727 41 H 5.912637 7.195286 7.258405 7.798788 7.781715 42 H 4.117734 5.170594 5.064476 5.654365 5.991758 21 22 23 24 25 21 H 0.000000 22 H 2.430114 0.000000 23 O 2.653174 2.056638 0.000000 24 H 3.503916 2.266558 0.959737 0.000000 25 H 3.769213 3.084310 2.706966 2.984717 0.000000 26 C 6.753586 5.121894 5.365575 5.072551 3.357366 27 C 7.970953 6.125692 6.448628 6.012054 4.688874 28 C 9.111098 7.371166 7.464710 7.014483 5.609643 29 C 9.222682 7.765976 7.576389 7.222487 5.517718 30 C 8.178960 6.985866 6.663555 6.446488 4.418750 31 C 6.894279 5.664308 5.509667 5.346283 3.180388 32 H 6.154646 5.263518 4.968709 4.980769 2.435087 33 H 8.507238 7.580375 7.049769 6.920992 4.765179 34 O 10.457490 9.078976 8.754714 8.396594 6.709963 35 C 11.588343 10.031693 9.827930 9.386418 7.893050 36 H 11.629953 9.934001 9.702984 9.167463 8.016135 37 H 11.762353 10.152132 10.164146 9.744121 8.127772 38 H 12.460699 10.997254 10.686405 10.265962 8.723871 39 H 10.046094 8.183447 8.350199 7.830749 6.633165 40 H 8.165649 6.118283 6.698478 6.194263 5.226837 41 H 6.043406 4.020740 5.036141 4.720692 3.721265 42 H 3.812364 2.381647 3.982204 4.152082 3.104600 26 27 28 29 30 26 C 0.000000 27 C 1.381301 0.000000 28 C 2.405629 1.379712 0.000000 29 C 2.802122 2.402520 1.385272 0.000000 30 C 2.399699 2.739740 2.375043 1.385445 0.000000 31 C 1.385196 2.372618 2.749176 2.405220 1.374928 32 H 2.153417 3.370815 3.841010 3.384354 2.129715 33 H 3.388098 3.833785 3.367300 2.141670 1.094059 34 O 4.168816 3.685725 2.442179 1.369007 2.349470 35 C 5.042517 4.211030 2.832606 2.388566 3.641672 36 H 5.140280 4.171686 2.845241 2.742717 4.051303 37 H 5.065614 4.125682 2.824122 2.702770 3.974797 38 H 6.032586 5.282495 3.909016 3.277769 4.370500 39 H 3.378286 2.125112 1.092365 2.163830 3.380230 40 H 2.146939 1.094329 2.136123 3.385566 3.833961 41 H 2.164091 2.608610 3.985622 4.808476 4.560802 42 H 4.077997 5.065278 6.371150 6.850307 6.137761 31 32 33 34 35 31 C 0.000000 32 H 1.092060 0.000000 33 H 2.140237 2.446225 0.000000 34 O 3.624948 4.479044 2.552629 0.000000 35 C 4.791418 5.740718 3.962746 1.415928 0.000000 36 H 5.070203 6.066729 4.500543 2.089046 1.104375 37 H 4.982945 5.966545 4.419243 2.087706 1.104212 38 H 5.630605 6.499185 4.451919 2.023948 1.100095 39 H 3.840934 4.932908 4.289449 2.742057 2.549887 40 H 3.370609 4.284991 4.928010 4.573352 4.856218 41 H 3.431125 3.807819 5.528206 6.164956 6.809401 42 H 4.776749 4.490415 6.827389 8.201656 9.092429 36 37 38 39 40 36 H 0.000000 37 H 1.816302 0.000000 38 H 1.788164 1.789296 0.000000 39 H 2.340160 2.375944 3.641254 0.000000 40 H 4.675362 4.644136 5.954601 2.423813 0.000000 41 H 6.761786 6.652786 7.870518 4.628357 2.343927 42 H 9.171593 8.984131 10.085163 7.173854 5.023180 41 42 41 H 0.000000 42 H 2.700136 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 -1.481029 0.679506 -0.814801 2 8 0 -0.156234 1.178501 -0.708377 3 6 0 0.656410 0.172370 -1.336031 4 8 0 -0.114754 -1.047680 -1.321671 5 6 0 -1.247319 -0.787327 -0.509624 6 6 0 -2.542657 -1.505565 -0.862607 7 6 0 -3.671645 -0.857423 -0.029720 8 8 0 -3.780054 0.571667 -0.218379 9 6 0 -2.540711 1.232037 0.136830 10 6 0 -2.713068 2.760276 -0.000995 11 8 0 -1.567704 3.448210 0.468679 12 1 0 -0.796202 3.104887 0.008699 13 1 0 -2.913844 3.025511 -1.057721 14 1 0 -3.558990 3.109863 0.612670 15 1 0 -2.269462 1.034650 1.187626 16 8 0 -3.490615 -1.183906 1.329807 17 6 0 -4.629454 -0.904267 2.126999 18 1 0 -4.855525 0.175247 2.144475 19 1 0 -5.510153 -1.467453 1.767596 20 1 0 -4.391847 -1.233055 3.150047 21 1 0 -4.621316 -1.309595 -0.381848 22 1 0 -2.757589 -1.374026 -1.939995 23 8 0 -2.501777 -2.893424 -0.577735 24 1 0 -1.818795 -3.273378 -1.134751 25 1 0 -0.986403 -0.954446 0.549950 26 6 0 1.991178 0.038933 -0.641316 27 6 0 3.165302 0.080617 -1.367735 28 6 0 4.393127 -0.038143 -0.749716 29 6 0 4.479993 -0.207144 0.622462 30 6 0 3.301079 -0.244545 1.349250 31 6 0 2.078633 -0.125277 0.731329 32 1 0 1.173267 -0.154896 1.341272 33 1 0 3.350808 -0.369558 2.435005 34 8 0 5.648999 -0.326340 1.324885 35 6 0 6.868422 -0.181751 0.619937 36 1 0 7.001305 -0.987324 -0.123729 37 1 0 6.937020 0.808986 0.137217 38 1 0 7.671503 -0.262820 1.367398 39 1 0 5.289033 0.004201 -1.373270 40 1 0 3.129238 0.211814 -2.453573 41 1 0 0.797715 0.446582 -2.399940 42 1 0 -1.822213 0.814804 -1.860385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5386541 0.1314568 0.1221456 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 1926.6511987693 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= 3.75D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513769/Gau-27685.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999976 0.006743 -0.000565 -0.001609 Ang= 0.80 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) = -1110.11618761 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.002295379 -0.008750671 -0.003027255 2 8 -0.002622341 -0.000884953 0.007224539 3 6 0.002140765 0.006779369 0.004776266 4 8 0.007249867 -0.000833376 0.001796533 5 6 -0.005793725 0.009841064 -0.008325367 6 6 0.014081967 -0.004477715 0.010714271 7 6 -0.002800309 -0.004543493 -0.016083607 8 8 0.016132395 -0.009656206 0.007444598 9 6 -0.016249088 0.009094493 0.008365018 10 6 0.001229329 0.003740974 -0.002771972 11 8 -0.009165835 -0.005426473 -0.004973077 12 1 0.009096638 0.001936393 0.004913836 13 1 -0.000253780 -0.003908425 -0.003541339 14 1 0.005341922 0.001480301 0.001332264 15 1 0.003718826 0.003404825 -0.002480232 16 8 0.005052103 0.008434077 0.003797281 17 6 -0.004753533 -0.004972744 -0.001469057 18 1 0.003838058 -0.001162468 -0.002543697 19 1 -0.002129136 0.000475542 0.003196941 20 1 0.001643151 0.004913586 -0.000489994 21 1 -0.008012386 0.003384896 0.005943006 22 1 -0.007589818 -0.001461007 0.001309231 23 8 -0.010182647 -0.005772757 -0.010082223 24 1 0.008027946 0.002756753 0.005362659 25 1 -0.001949208 0.004162829 -0.005043542 26 6 -0.004123107 0.011707611 -0.013786837 27 6 0.004464444 0.016043928 -0.005134497 28 6 0.014793023 0.010287695 0.020081761 29 6 0.003001283 -0.002421723 0.011931746 30 6 -0.010260115 -0.025027845 -0.001170824 31 6 -0.008980636 -0.009891095 -0.011398204 32 1 0.001668696 0.002595438 0.003159027 33 1 0.002472823 0.004541789 0.001044837 34 8 -0.002612422 0.000083545 -0.005109739 35 6 0.002395238 -0.000878170 0.005598491 36 1 -0.004383152 0.001399962 0.001443892 37 1 0.003999546 -0.001944763 -0.001888446 38 1 -0.000658255 0.002649054 -0.004664337 39 1 -0.002765353 -0.003421679 -0.002703556 40 1 -0.001719348 -0.003781231 0.000261602 41 1 0.000411205 -0.005385317 -0.000219206 42 1 -0.001459651 -0.005112013 -0.002790792 ------------------------------------------------------------------- Cartesian Forces: Max 0.025027845 RMS 0.006872801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017287686 RMS 0.003751501 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= -3.63D-02 DEPred=-3.88D-02 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 5.0454D-01 1.1076D+00 Trust test= 9.36D-01 RLast= 3.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00564 0.00621 0.01107 0.01279 Eigenvalues --- 0.01349 0.01467 0.01467 0.01491 0.01550 Eigenvalues --- 0.01579 0.01902 0.02015 0.02644 0.02792 Eigenvalues --- 0.02812 0.02825 0.02838 0.02845 0.02847 Eigenvalues --- 0.02854 0.02945 0.03325 0.04447 0.04516 Eigenvalues --- 0.04712 0.04921 0.04959 0.05197 0.05414 Eigenvalues --- 0.05688 0.05805 0.06464 0.06562 0.06624 Eigenvalues --- 0.06825 0.07306 0.07533 0.07842 0.08981 Eigenvalues --- 0.09744 0.10025 0.10070 0.10367 0.10608 Eigenvalues --- 0.10675 0.11597 0.13475 0.13900 0.14880 Eigenvalues --- 0.15908 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16436 0.17323 0.18002 Eigenvalues --- 0.19379 0.19794 0.20262 0.21999 0.22234 Eigenvalues --- 0.22931 0.23499 0.23995 0.24960 0.24999 Eigenvalues --- 0.25000 0.25071 0.26448 0.27820 0.28864 Eigenvalues --- 0.29312 0.30738 0.30991 0.31503 0.31537 Eigenvalues --- 0.31610 0.31726 0.31767 0.31873 0.31940 Eigenvalues --- 0.31959 0.31969 0.32002 0.32033 0.32051 Eigenvalues --- 0.32054 0.33167 0.33286 0.33397 0.33480 Eigenvalues --- 0.35815 0.36614 0.36760 0.38547 0.41435 Eigenvalues --- 0.42754 0.42903 0.43179 0.43530 0.43926 Eigenvalues --- 0.44303 0.49828 0.50077 0.50388 0.55660 Eigenvalues --- 0.56438 0.56553 0.58009 0.59149 0.59369 RFO step: Lambda=-6.75408834D-03 EMin= 2.30690380D-03 Quartic linear search produced a step of 0.55855. Iteration 1 RMS(Cart)= 0.06537250 RMS(Int)= 0.00154497 Iteration 2 RMS(Cart)= 0.00291993 RMS(Int)= 0.00045676 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00045675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68275 0.00626 0.01583 0.00046 0.01661 2.69936 R2 2.86551 -0.00124 0.00593 -0.01366 -0.00762 2.85789 R3 2.88690 -0.00512 0.00020 -0.02631 -0.02634 2.86056 R4 2.09407 -0.00411 -0.01298 -0.00205 -0.01503 2.07904 R5 2.71663 0.00250 0.00605 -0.00075 0.00507 2.72171 R6 2.72764 0.00416 0.00858 0.00424 0.01249 2.74013 R7 2.85470 -0.00343 -0.00489 -0.01016 -0.01505 2.83965 R8 2.09330 -0.00499 -0.01292 -0.00633 -0.01924 2.07406 R9 2.67909 0.00601 0.01341 0.00499 0.01848 2.69757 R10 2.87733 -0.00158 0.00279 -0.01414 -0.01203 2.86530 R11 2.08616 -0.00467 -0.01548 -0.00119 -0.01667 2.06949 R12 2.92047 0.00066 -0.00807 0.01434 0.00646 2.92693 R13 2.09091 -0.00392 -0.01231 -0.00190 -0.01421 2.07671 R14 2.67847 0.00188 0.00934 -0.00589 0.00345 2.68192 R15 2.73171 -0.00873 -0.01070 -0.02164 -0.03221 2.69951 R16 2.66423 -0.00795 -0.01700 -0.00653 -0.02353 2.64070 R17 2.09609 -0.00658 -0.01688 -0.00903 -0.02590 2.07018 R18 2.73732 -0.00384 -0.00307 -0.00915 -0.01154 2.72578 R19 2.91791 -0.00740 -0.00240 -0.03674 -0.03913 2.87878 R20 2.08446 -0.00465 -0.01794 0.00217 -0.01578 2.06868 R21 2.67629 0.00045 0.00580 -0.00613 -0.00033 2.67596 R22 2.09353 -0.00323 -0.00870 -0.00347 -0.01216 2.08137 R23 2.08246 -0.00536 -0.01552 -0.00431 -0.01982 2.06263 R24 1.81715 0.01044 0.01850 0.00308 0.02158 1.83873 R25 2.67959 0.00205 0.00108 0.00587 0.00695 2.68655 R26 2.08450 -0.00429 -0.01301 -0.00257 -0.01557 2.06893 R27 2.08896 -0.00358 -0.01084 -0.00218 -0.01303 2.07593 R28 2.07972 -0.00509 -0.01548 -0.00297 -0.01845 2.06127 R29 1.81364 0.01000 0.01803 0.00243 0.02046 1.83410 R30 2.61028 0.01398 0.04024 -0.01460 0.02560 2.63588 R31 2.61764 0.01729 0.04461 -0.01140 0.03317 2.65081 R32 2.60728 0.01633 0.03934 -0.00701 0.03233 2.63960 R33 2.06798 -0.00416 -0.00973 -0.00573 -0.01546 2.05252 R34 2.61778 0.01418 0.03942 -0.01204 0.02741 2.64520 R35 2.06427 -0.00493 -0.00978 -0.00905 -0.01884 2.04544 R36 2.61811 0.01671 0.04025 -0.00629 0.03400 2.65211 R37 2.58705 -0.00465 -0.00695 -0.00513 -0.01208 2.57497 R38 2.59824 0.01292 0.03539 -0.01130 0.02409 2.62233 R39 2.06747 -0.00502 -0.01024 -0.00898 -0.01922 2.04825 R40 2.06369 -0.00429 -0.01088 -0.00473 -0.01561 2.04808 R41 2.67572 0.00150 0.00078 0.00428 0.00506 2.68077 R42 2.08697 -0.00414 -0.01246 -0.00267 -0.01513 2.07184 R43 2.08666 -0.00417 -0.01250 -0.00271 -0.01521 2.07145 R44 2.07888 -0.00518 -0.01597 -0.00272 -0.01870 2.06018 A1 1.75290 0.00229 0.00888 0.01501 0.02300 1.77589 A2 2.06404 -0.00104 0.00509 -0.00177 0.00236 2.06640 A3 1.89140 0.00099 0.00329 0.01649 0.02054 1.91194 A4 1.90859 0.00219 0.01317 0.01358 0.02676 1.93535 A5 1.93420 -0.00363 -0.02167 -0.01553 -0.03712 1.89708 A6 1.90714 -0.00092 -0.00926 -0.02586 -0.03554 1.87159 A7 1.82222 -0.00122 -0.00065 -0.00071 -0.00125 1.82097 A8 1.86003 0.00086 0.00299 0.00458 0.00708 1.86711 A9 1.93961 -0.00252 -0.00814 -0.00716 -0.01503 1.92458 A10 1.89462 0.00212 0.01004 0.01492 0.02497 1.91959 A11 1.97450 0.00176 0.00654 -0.00293 0.00384 1.97834 A12 1.86183 -0.00151 -0.00479 -0.00676 -0.01157 1.85026 A13 1.92927 -0.00056 -0.00592 -0.00161 -0.00754 1.92173 A14 1.85176 -0.00025 0.00497 0.00228 0.00679 1.85855 A15 1.75737 0.00025 0.00086 0.01050 0.01065 1.76802 A16 1.85306 0.00200 0.01904 0.02242 0.04073 1.89379 A17 1.95631 -0.00166 -0.01219 -0.01807 -0.02925 1.92706 A18 2.04903 -0.00058 -0.00294 0.00592 0.00256 2.05159 A19 1.91044 0.00087 0.00553 0.00948 0.01511 1.92555 A20 1.93068 -0.00088 -0.00980 -0.02776 -0.03743 1.89325 A21 1.87414 -0.00142 -0.00368 -0.02166 -0.02639 1.84775 A22 1.91231 -0.00287 -0.01372 -0.00193 -0.01818 1.89412 A23 1.97225 0.00642 0.03356 0.00984 0.04352 2.01577 A24 1.91028 -0.00082 -0.01027 -0.02361 -0.03393 1.87636 A25 1.90012 -0.00363 -0.02048 -0.00065 -0.02054 1.87958 A26 1.89411 0.00210 0.01393 0.03599 0.04902 1.94313 A27 1.98129 -0.00249 -0.01137 -0.01082 -0.02145 1.95984 A28 1.90580 -0.00454 -0.01932 -0.01090 -0.03108 1.87472 A29 1.85814 0.00582 0.02324 0.04271 0.06572 1.92386 A30 1.94380 0.00290 0.00939 -0.00237 0.00526 1.94906 A31 1.87273 -0.00325 -0.00864 -0.05168 -0.05956 1.81317 A32 1.89828 0.00196 0.00874 0.03711 0.04596 1.94424 A33 1.93321 0.00967 0.05270 0.03370 0.08723 2.02044 A34 1.85026 -0.00361 -0.02554 -0.00837 -0.03431 1.81595 A35 1.96037 0.00368 0.03673 -0.02205 0.01417 1.97454 A36 1.93705 -0.00142 -0.00672 -0.00157 -0.00984 1.92721 A37 1.91115 0.00121 0.00170 -0.00853 -0.00630 1.90484 A38 1.94166 -0.00113 -0.00716 -0.00138 -0.00925 1.93241 A39 1.86460 0.00129 0.00241 0.04066 0.04285 1.90745 A40 1.94002 -0.00350 0.01417 -0.04052 -0.02634 1.91368 A41 1.92019 -0.00099 -0.01121 0.00215 -0.00930 1.91089 A42 1.92832 -0.00075 -0.00975 -0.00589 -0.01577 1.91255 A43 1.92475 0.00423 0.02005 0.02335 0.04331 1.96806 A44 1.85672 0.00182 -0.00830 0.02788 0.01931 1.87603 A45 1.89242 -0.00063 -0.00456 -0.00545 -0.01080 1.88161 A46 1.89315 -0.00238 0.00260 -0.02605 -0.02345 1.86969 A47 1.97506 0.00171 -0.00357 0.01537 0.01179 1.98685 A48 1.94605 0.00117 0.00798 -0.00168 0.00630 1.95234 A49 1.93543 0.00052 0.00494 -0.00460 0.00033 1.93576 A50 1.86534 -0.00123 -0.00891 0.00443 -0.00447 1.86087 A51 1.91820 -0.00209 -0.00868 -0.01059 -0.01928 1.89892 A52 1.89852 0.00117 0.00354 0.00940 0.01295 1.91148 A53 1.89867 0.00051 0.00102 0.00401 0.00504 1.90371 A54 1.86662 -0.00134 -0.00697 -0.00190 -0.00888 1.85774 A55 2.10196 -0.00204 -0.00692 -0.00267 -0.00959 2.09237 A56 2.11996 0.00037 0.00013 0.00198 0.00211 2.12207 A57 2.06127 0.00167 0.00679 0.00072 0.00741 2.06868 A58 2.11563 0.00054 -0.00043 0.00505 0.00458 2.12020 A59 2.09142 -0.00041 0.00063 -0.00448 -0.00384 2.08758 A60 2.07614 -0.00013 -0.00019 -0.00056 -0.00074 2.07539 A61 2.10599 -0.00449 -0.01392 -0.00935 -0.02323 2.08275 A62 2.06103 0.00384 0.01194 0.01199 0.02390 2.08494 A63 2.11617 0.00065 0.00199 -0.00263 -0.00067 2.11549 A64 2.05959 0.00608 0.02143 0.00809 0.02957 2.08916 A65 2.18023 -0.00076 -0.00456 0.00113 -0.00351 2.17672 A66 2.04328 -0.00531 -0.01683 -0.00907 -0.02599 2.01730 A67 2.11584 -0.00372 -0.01344 -0.00506 -0.01844 2.09740 A68 2.07718 0.00017 0.00266 -0.00704 -0.00441 2.07277 A69 2.09017 0.00355 0.01078 0.01209 0.02284 2.11301 A70 2.10803 -0.00007 -0.00042 0.00058 0.00013 2.10816 A71 2.09941 -0.00057 0.00096 -0.00705 -0.00609 2.09332 A72 2.07572 0.00064 -0.00055 0.00643 0.00589 2.08160 A73 2.06129 0.00018 -0.00543 0.00873 0.00330 2.06458 A74 1.94378 0.00147 0.01062 -0.00401 0.00661 1.95039 A75 1.94204 0.00132 0.00964 -0.00389 0.00575 1.94779 A76 1.85761 -0.00206 -0.01304 0.00356 -0.00942 1.84819 A77 1.93117 -0.00297 -0.01251 -0.01398 -0.02653 1.90464 A78 1.89224 0.00109 0.00225 0.00964 0.01195 1.90419 A79 1.89420 0.00121 0.00270 0.01032 0.01307 1.90728 D1 0.71168 -0.00097 -0.01114 -0.01708 -0.02859 0.68309 D2 2.78492 0.00286 0.01359 0.00962 0.02336 2.80828 D3 -1.31692 0.00166 0.00773 -0.01275 -0.00562 -1.32254 D4 -0.80245 0.00179 0.01755 0.03194 0.04973 -0.75272 D5 -2.94651 0.00150 0.01287 0.01117 0.02350 -2.92301 D6 1.22673 0.00225 0.01939 0.04119 0.06071 1.28744 D7 -2.98580 0.00068 0.00119 0.01920 0.01966 -2.96614 D8 1.15332 0.00039 -0.00349 -0.00157 -0.00656 1.14676 D9 -0.95663 0.00114 0.00303 0.02845 0.03065 -0.92598 D10 1.19393 0.00270 0.01779 0.05234 0.06991 1.26384 D11 -0.95013 0.00241 0.01312 0.03157 0.04368 -0.90645 D12 -3.06008 0.00315 0.01964 0.06159 0.08090 -2.97918 D13 3.12036 0.00241 0.01792 0.01638 0.03338 -3.12945 D14 1.03376 0.00115 0.01045 0.04449 0.05489 1.08865 D15 -1.05229 -0.00199 -0.01200 0.00864 -0.00309 -1.05538 D16 -1.17314 0.00637 0.04173 0.04483 0.08586 -1.08728 D17 3.02344 0.00510 0.03425 0.07294 0.10738 3.13081 D18 0.93738 0.00196 0.01181 0.03709 0.04940 0.98678 D19 0.94675 0.00269 0.01754 0.01803 0.03466 0.98141 D20 -1.13985 0.00143 0.01007 0.04614 0.05617 -1.08368 D21 3.05728 -0.00171 -0.01238 0.01029 -0.00181 3.05547 D22 -0.36887 0.00113 0.00458 -0.00181 0.00273 -0.36615 D23 -2.52732 -0.00006 -0.00052 0.00317 0.00259 -2.52474 D24 1.63061 0.00084 0.00527 -0.00016 0.00520 1.63581 D25 -0.15886 0.00140 0.00815 0.02750 0.03545 -0.12341 D26 1.97778 -0.00007 0.00409 0.01988 0.02391 2.00169 D27 -2.18047 -0.00072 -0.00253 0.01141 0.00897 -2.17150 D28 -2.25188 -0.00043 -0.00274 -0.03363 -0.03653 -2.28841 D29 0.88773 -0.00012 -0.00083 -0.02094 -0.02202 0.86571 D30 1.93967 -0.00096 -0.00536 -0.03239 -0.03753 1.90213 D31 -1.20391 -0.00065 -0.00345 -0.01971 -0.02303 -1.22694 D32 -0.14695 0.00019 0.00048 -0.02064 -0.02008 -0.16704 D33 2.99266 0.00050 0.00239 -0.00796 -0.00558 2.98708 D34 0.58188 -0.00174 -0.01529 -0.03702 -0.05215 0.52974 D35 2.58295 0.00058 0.00699 -0.00033 0.00608 2.58903 D36 -1.48110 -0.00034 -0.00414 -0.02561 -0.03042 -1.51153 D37 -1.00286 0.00116 0.00888 -0.00350 0.00434 -0.99852 D38 1.07039 -0.00223 -0.01376 -0.04533 -0.05906 1.01133 D39 -3.09843 0.00273 0.01637 0.00588 0.02208 -3.07635 D40 -2.95038 -0.00019 -0.00336 -0.03464 -0.03882 -2.98920 D41 -0.87713 -0.00358 -0.02599 -0.07646 -0.10222 -0.97934 D42 1.23724 0.00138 0.00413 -0.02526 -0.02107 1.21616 D43 1.12353 -0.00011 0.00053 -0.02742 -0.02810 1.09542 D44 -3.08641 -0.00351 -0.02211 -0.06924 -0.09150 3.10528 D45 -0.97205 0.00146 0.00802 -0.01804 -0.01036 -0.98240 D46 0.97441 -0.00431 -0.02798 -0.00206 -0.02993 0.94447 D47 -1.20574 -0.00279 -0.01611 0.01737 0.00080 -1.20495 D48 3.03086 -0.00594 -0.02964 -0.04393 -0.07386 2.95700 D49 -1.10014 0.00039 -0.00322 0.02576 0.02265 -1.07749 D50 3.00289 0.00191 0.00866 0.04518 0.05338 3.05627 D51 0.95631 -0.00124 -0.00487 -0.01612 -0.02128 0.93504 D52 3.11526 0.00045 -0.00152 -0.00367 -0.00514 3.11011 D53 0.93511 0.00198 0.01035 0.01575 0.02558 0.96070 D54 -1.11147 -0.00117 -0.00318 -0.04555 -0.04907 -1.16054 D55 -1.10174 -0.00048 -0.00171 -0.00284 -0.00652 -1.10826 D56 3.10082 -0.00028 -0.00506 0.01861 0.01393 3.11474 D57 1.02290 0.00158 0.01085 0.02659 0.03903 1.06192 D58 -1.02759 0.00100 0.00319 -0.00684 -0.00308 -1.03067 D59 1.13198 -0.00466 -0.02403 -0.03143 -0.05557 1.07641 D60 -3.07557 -0.00262 -0.01332 -0.01964 -0.03375 -3.10932 D61 -2.90012 -0.00299 -0.01202 -0.01383 -0.02562 -2.92574 D62 1.18123 0.00149 0.01048 0.00990 0.02018 1.20141 D63 -0.87907 0.00254 0.01024 0.05155 0.06176 -0.81732 D64 1.07690 -0.00209 -0.01669 -0.01758 -0.03375 1.04315 D65 -3.08771 0.00086 0.01340 -0.05360 -0.03994 -3.12765 D66 -1.03065 0.00252 0.01310 -0.00967 0.00329 -1.02736 D67 -1.19607 -0.00188 -0.02426 0.01328 -0.01126 -1.20733 D68 0.94106 0.00042 0.00291 0.01691 0.01931 0.96037 D69 3.02998 -0.00147 -0.01682 0.00780 -0.00930 3.02068 D70 3.03639 -0.00044 -0.01597 0.04271 0.02679 3.06318 D71 -1.10967 0.00186 0.01120 0.04635 0.05736 -1.05231 D72 0.97925 -0.00003 -0.00853 0.03723 0.02876 1.00801 D73 0.93177 -0.00053 -0.00976 0.02515 0.01585 0.94762 D74 3.06889 0.00178 0.01742 0.02879 0.04643 3.11532 D75 -1.12537 -0.00011 -0.00231 0.01967 0.01782 -1.10755 D76 0.94998 0.00029 0.00716 -0.00782 -0.00046 0.94952 D77 -1.18451 0.00101 -0.00112 0.00094 0.00004 -1.18446 D78 3.05002 -0.00148 -0.00162 -0.02064 -0.02268 3.02734 D79 -1.10810 0.00100 0.00211 0.01433 0.01641 -1.09168 D80 1.03555 -0.00048 0.00006 -0.00379 -0.00370 1.03185 D81 3.10245 -0.00032 -0.00127 0.00115 -0.00013 3.10233 D82 3.14034 0.00049 0.00314 0.01552 0.01867 -3.12417 D83 0.00072 0.00029 0.00178 0.01053 0.01232 0.01305 D84 0.00067 0.00019 0.00131 0.00326 0.00461 0.00528 D85 -3.13895 -0.00001 -0.00005 -0.00174 -0.00173 -3.14068 D86 -3.14093 -0.00043 -0.00267 -0.01413 -0.01685 3.12541 D87 -0.00687 -0.00063 -0.00381 -0.02035 -0.02423 -0.03109 D88 -0.00127 -0.00013 -0.00085 -0.00174 -0.00256 -0.00383 D89 3.13279 -0.00033 -0.00198 -0.00796 -0.00993 3.12286 D90 0.00337 -0.00024 -0.00167 -0.00544 -0.00706 -0.00369 D91 -3.13915 -0.00018 -0.00127 -0.00442 -0.00569 3.13835 D92 -3.14018 -0.00004 -0.00033 -0.00049 -0.00077 -3.14095 D93 0.00049 0.00001 0.00007 0.00052 0.00061 0.00110 D94 -0.00663 0.00019 0.00133 0.00582 0.00721 0.00059 D95 -3.13482 -0.00024 -0.00140 -0.00827 -0.00984 3.13852 D96 3.13592 0.00013 0.00091 0.00476 0.00580 -3.14146 D97 0.00772 -0.00030 -0.00183 -0.00932 -0.01126 -0.00353 D98 0.00606 -0.00012 -0.00086 -0.00433 -0.00526 0.00080 D99 -3.13340 -0.00005 -0.00040 -0.00224 -0.00273 -3.13613 D100 3.13531 0.00029 0.00175 0.00871 0.01041 -3.13746 D101 -0.00414 0.00037 0.00222 0.01080 0.01294 0.00880 D102 0.07515 -0.00037 -0.00155 -0.01955 -0.02127 0.05388 D103 -3.05316 -0.00087 -0.00462 -0.03363 -0.03808 -3.09124 D104 -0.00216 0.00012 0.00072 0.00240 0.00302 0.00085 D105 -3.13632 0.00032 0.00183 0.00859 0.01039 -3.12593 D106 3.13728 0.00004 0.00024 0.00028 0.00040 3.13767 D107 0.00311 0.00024 0.00136 0.00646 0.00778 0.01089 D108 -1.12944 0.00092 0.00082 0.01382 0.01456 -1.11488 D109 1.03414 -0.00089 -0.00080 -0.01015 -0.01088 1.02326 D110 3.09466 0.00005 0.00002 0.00227 0.00229 3.09694 Item Value Threshold Converged? Maximum Force 0.017288 0.000450 NO RMS Force 0.003752 0.000300 NO Maximum Displacement 0.252266 0.001800 NO RMS Displacement 0.066166 0.001200 NO Predicted change in Energy=-7.252222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056160 -0.029861 0.023878 2 8 0 -0.030685 -0.009907 1.451951 3 6 0 1.370876 -0.008773 1.783593 4 8 0 2.079808 -0.523307 0.628078 5 6 0 1.084234 -0.971798 -0.291388 6 6 0 1.398772 -0.868455 -1.771050 7 6 0 0.079540 -1.206061 -2.509035 8 8 0 -1.009613 -0.391663 -2.071813 9 6 0 -1.328214 -0.472070 -0.667317 10 6 0 -2.516145 0.434714 -0.371919 11 8 0 -2.903714 0.285764 0.981898 12 1 0 -2.113600 0.449144 1.525761 13 1 0 -2.257981 1.474026 -0.629388 14 1 0 -3.365167 0.138565 -0.990647 15 1 0 -1.578769 -1.499697 -0.385242 16 8 0 -0.177632 -2.564439 -2.305579 17 6 0 -1.199447 -3.087667 -3.144174 18 1 0 -2.165045 -2.605903 -2.959311 19 1 0 -0.938852 -2.963189 -4.204069 20 1 0 -1.274017 -4.152141 -2.918060 21 1 0 0.171382 -0.972002 -3.575285 22 1 0 1.649127 0.176227 -2.002662 23 8 0 2.398426 -1.756560 -2.246561 24 1 0 3.220666 -1.513513 -1.791764 25 1 0 0.798674 -2.005313 -0.068652 26 6 0 1.610693 -0.807361 3.033710 27 6 0 2.380236 -0.269321 4.065176 28 6 0 2.641349 -0.990204 5.232758 29 6 0 2.116068 -2.279945 5.374287 30 6 0 1.337258 -2.830408 4.344689 31 6 0 1.089554 -2.100183 3.190971 32 1 0 0.474072 -2.533799 2.411371 33 1 0 0.933849 -3.828278 4.472463 34 8 0 2.304035 -3.079437 6.461581 35 6 0 3.030134 -2.557181 7.562700 36 1 0 4.069270 -2.332923 7.294496 37 1 0 2.559356 -1.652146 7.963762 38 1 0 3.018635 -3.336793 8.324680 39 1 0 3.245188 -0.541998 6.011266 40 1 0 2.791717 0.730588 3.962313 41 1 0 1.723049 1.021649 1.920739 42 1 0 0.194505 0.969189 -0.362730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428440 0.000000 3 C 2.265717 1.440264 0.000000 4 O 2.273962 2.323043 1.450015 0.000000 5 C 1.512328 2.281997 2.305456 1.427491 0.000000 6 C 2.458013 3.628799 3.657227 2.517688 1.516249 7 C 2.795981 4.139123 4.639795 3.782685 2.445863 8 O 2.330642 3.677084 4.547250 4.105029 2.809033 9 C 1.513744 2.527542 3.675144 3.646270 2.492179 10 C 2.534563 3.114755 4.466749 4.800060 3.866198 11 O 3.020925 2.926203 4.359081 5.061153 4.371092 12 H 2.591941 2.134176 3.523881 4.397290 3.943000 13 H 2.745259 3.390409 4.603235 4.938316 4.155322 14 H 3.465135 4.136073 5.490739 5.718925 4.638862 15 H 2.155489 2.826891 3.953113 3.919865 2.716444 16 O 3.444591 4.546015 5.064645 4.227127 2.861079 17 C 4.549048 5.653580 6.353663 5.617770 4.222616 18 H 4.470213 5.545621 6.460879 5.935094 4.510646 19 H 5.221025 6.444937 7.065091 6.197983 4.834004 20 H 5.208778 6.148249 6.802095 6.082078 4.751351 21 H 3.727382 5.122456 5.575317 4.638068 3.408412 22 H 2.656565 3.845877 3.800970 2.756017 2.136709 23 O 3.763161 4.757139 4.511403 3.144198 2.483074 24 H 4.029313 4.832577 4.297573 2.852666 2.666256 25 H 2.154463 2.642293 2.782875 2.079201 1.095129 26 C 3.527321 2.414956 1.502680 2.467350 3.370530 27 C 4.724982 3.564938 2.508449 3.459539 4.599212 28 C 5.944010 4.732362 3.804478 4.662231 5.739437 29 C 6.197446 5.014613 4.313539 5.060988 5.905574 30 C 5.334237 4.265492 3.810770 4.437036 5.001166 31 C 3.953400 2.940813 2.536504 3.167896 3.660615 32 H 3.500139 2.746870 2.752111 3.130591 3.180731 33 H 5.932790 4.963242 4.691443 5.197629 5.556651 34 O 7.504296 6.322129 5.673036 6.372898 7.178624 35 C 8.529150 7.293728 6.530360 7.288946 8.245402 36 H 8.670938 7.506089 6.561483 7.188449 8.264910 37 H 8.515544 7.197843 6.504433 7.437506 8.413463 38 H 9.449523 8.221978 7.521745 8.248320 9.141758 39 H 6.856384 5.639310 4.655169 5.507919 6.676668 40 H 4.919346 3.849183 2.704121 3.632656 4.889539 41 H 2.805235 2.087931 1.097545 2.045761 3.045558 42 H 1.100181 2.074225 2.635709 2.600694 2.136384 6 7 8 9 10 6 C 0.000000 7 C 1.548862 0.000000 8 O 2.473481 1.428517 0.000000 9 C 2.968467 2.431550 1.442422 0.000000 10 C 4.356878 3.741254 2.417059 1.523384 0.000000 11 O 5.236633 4.828246 3.656731 2.403419 1.416057 12 H 4.994174 4.881510 3.855941 2.505007 1.939959 13 H 4.490261 4.022430 2.668296 2.157127 1.101412 14 H 4.931352 3.997440 2.645505 2.150953 1.091498 15 H 3.344350 2.710480 2.096712 1.094697 2.149603 16 O 2.376370 1.397398 2.338332 2.895816 4.266451 17 C 3.682542 2.362128 2.907651 3.604546 4.671858 18 H 4.139020 2.683369 2.650573 3.241414 4.007894 19 H 3.971396 2.645329 3.341298 4.343489 5.359009 20 H 4.386574 3.267844 3.863579 4.314128 5.391192 21 H 2.184599 1.095494 1.997992 3.309833 4.411712 22 H 1.098946 2.151915 2.719592 3.326859 4.480583 23 O 1.419209 2.397744 3.675353 4.246384 5.698156 24 H 1.932829 3.236615 4.385457 4.800134 6.222744 25 H 2.133242 2.666725 3.144268 2.689402 4.127193 26 C 4.809818 5.764148 5.753709 4.737846 5.492890 27 C 5.948425 7.027869 7.012038 6.015829 6.645150 28 C 7.114221 8.157501 8.188073 7.129991 7.748712 29 C 7.318652 8.212639 8.293365 7.185574 7.864201 30 C 6.423029 7.154990 7.254432 6.147088 6.910580 31 C 5.121955 5.857444 5.917976 4.835570 5.667535 32 H 4.595768 5.111647 5.185461 4.120349 5.049769 33 H 6.925183 7.506475 7.642965 6.542048 7.317349 34 O 8.572289 9.430263 9.540608 8.415032 9.070838 35 C 9.624553 10.581652 10.669249 9.543377 10.132661 36 H 9.563491 10.644106 10.830111 9.797248 10.478618 37 H 9.835023 10.771627 10.725629 9.539460 9.979944 38 H 10.518574 11.425746 11.532027 10.390271 10.976743 39 H 8.005015 9.113607 9.135760 8.094712 8.654015 40 H 6.112993 7.279070 7.219435 6.312978 6.859046 41 H 4.160163 5.223669 5.040374 4.270765 4.855053 42 H 2.609704 3.058031 2.494550 2.118649 2.762856 11 12 13 14 15 11 O 0.000000 12 H 0.973016 0.000000 13 H 2.103612 2.390794 0.000000 14 H 2.031144 2.827577 1.771956 0.000000 15 H 2.610062 2.781359 3.060059 2.498326 0.000000 16 O 5.134461 5.244885 4.842176 4.381285 2.604718 17 C 5.595448 5.928997 5.315420 4.442589 3.205813 18 H 4.943733 5.426954 4.699255 3.584415 2.862384 19 H 6.427335 6.771633 5.848703 5.082712 4.139414 20 H 6.128669 6.451687 6.153045 5.147619 3.680149 21 H 5.639691 5.767276 4.534663 4.518948 3.676664 22 H 5.444994 5.165498 4.340006 5.115539 3.980462 23 O 6.535039 6.281236 5.893561 6.195791 4.398701 24 H 6.959786 6.581214 6.347604 6.836984 5.001307 25 H 4.478880 4.128904 4.665122 4.773244 2.451145 26 C 5.077865 4.209877 5.795657 6.469112 4.726650 27 C 6.142869 5.211466 6.825778 7.664031 6.082250 28 C 7.102508 6.198636 8.027492 8.722564 7.044920 29 C 7.146618 6.336337 8.322783 8.741025 6.887147 30 C 6.245376 5.532651 7.496355 7.706712 5.713690 31 C 5.149653 4.419523 6.210966 6.507109 4.502203 32 H 4.626312 4.047011 5.724769 5.784031 3.620023 33 H 6.620896 6.022154 8.020667 8.003934 5.944143 34 O 8.274789 7.505244 9.582685 9.901065 8.028121 35 C 9.305903 8.481781 10.551071 11.014838 9.248245 36 H 9.763653 8.902027 10.831201 11.402750 9.569378 37 H 9.074527 8.227988 10.335469 10.885222 9.319506 38 H 10.105126 9.321933 11.452597 11.815513 10.018672 39 H 7.986784 7.058238 8.857060 9.653328 8.068647 40 H 6.443499 5.484353 6.865557 7.923985 6.555651 41 H 4.778063 3.899185 4.749358 5.928403 4.751498 42 H 3.445875 3.027242 2.518065 3.708838 3.039803 16 17 18 19 20 16 O 0.000000 17 C 1.421659 0.000000 18 H 2.092581 1.094829 0.000000 19 H 2.083920 1.098537 1.783431 0.000000 20 H 2.024350 1.090776 1.785073 1.783189 0.000000 21 H 2.066354 2.557551 2.916839 2.364914 3.554491 22 H 3.307576 4.480003 4.816984 4.625989 5.302594 23 O 2.700413 3.939828 4.696240 4.052804 4.435827 24 H 3.594006 4.883070 5.618039 5.022188 5.332267 25 H 2.503924 3.823978 4.183330 4.586742 4.126020 26 C 5.898596 7.159813 7.308026 7.970773 7.411657 27 C 7.238562 8.528302 8.686922 9.308797 8.786094 28 C 8.200695 9.451140 9.634413 10.284174 9.579341 29 C 8.020121 9.176559 9.374596 10.076918 9.152094 30 C 6.825811 7.911012 8.103391 8.847575 7.830278 31 C 5.659802 6.807988 6.976685 7.716595 6.864201 32 H 4.761856 5.828508 5.984510 6.778258 5.837609 33 H 6.983876 7.944344 8.144238 8.918386 7.720064 34 O 9.126170 10.224723 10.437917 11.148360 10.096078 35 C 10.376548 11.524231 11.734776 12.424756 11.441850 36 H 10.500058 11.717288 12.003407 12.557689 11.668615 37 H 10.666900 11.814210 11.939143 12.728410 11.805031 38 H 11.127221 12.222474 12.439180 13.144232 12.061959 39 H 9.218236 10.490819 10.677152 11.301391 10.639042 40 H 7.678588 9.000590 9.143880 9.708293 9.365403 41 H 5.859555 7.147084 7.217430 7.776756 7.691845 42 H 4.049651 5.112496 5.009091 5.612841 5.908831 21 22 23 24 25 21 H 0.000000 22 H 2.444443 0.000000 23 O 2.709384 2.087248 0.000000 24 H 3.573837 2.317204 0.970562 0.000000 25 H 3.709137 3.036903 2.713738 3.012810 0.000000 26 C 6.765909 5.131663 5.422432 5.135743 3.423319 27 C 7.984325 6.127944 6.484616 6.046328 4.754318 28 C 9.147824 7.395700 7.522402 7.067770 5.703582 29 C 9.251344 7.789108 7.644017 7.291080 5.606830 30 C 8.218206 7.030361 6.761938 6.552670 4.521994 31 C 6.920841 5.698157 5.603390 5.451006 3.273951 32 H 6.194423 5.311185 5.099370 5.123583 2.556399 33 H 8.573559 7.646890 7.182081 7.058909 4.895222 34 O 10.475121 9.092396 8.808555 8.450445 6.787031 35 C 11.607754 10.043647 9.862132 9.414432 7.970038 36 H 11.627458 9.929254 9.703385 9.162515 8.063503 37 H 11.803161 10.173548 10.212125 9.778897 8.230699 38 H 12.462273 10.994128 10.706677 10.281420 8.783455 39 H 10.076465 8.202823 8.389510 7.863315 6.715067 40 H 8.159679 6.098669 6.700053 6.191073 5.263654 41 H 6.048851 4.014135 5.053808 4.738415 3.738267 42 H 3.753567 2.331113 3.979422 4.166965 3.049453 26 27 28 29 30 26 C 0.000000 27 C 1.394850 0.000000 28 C 2.435467 1.396818 0.000000 29 C 2.811088 2.413745 1.399779 0.000000 30 C 2.426140 2.779406 2.423979 1.403435 0.000000 31 C 1.402750 2.404610 2.794462 2.419280 1.387678 32 H 2.158657 3.390633 3.878144 3.396979 2.137940 33 H 3.413806 3.863172 3.398275 2.146687 1.083887 34 O 4.170534 3.693957 2.447178 1.362617 2.340492 35 C 5.058501 4.229579 2.834642 2.387787 3.646379 36 H 5.150364 4.188054 2.844753 2.739527 4.051265 37 H 5.091075 4.140442 2.811276 2.701113 3.997439 38 H 6.031144 5.287751 3.899847 3.261345 4.350148 39 H 3.407027 2.147035 1.082398 2.168205 3.413868 40 H 2.149979 1.086147 2.144240 3.393152 3.865534 41 H 2.143969 2.587877 3.982498 4.793952 4.567571 42 H 4.086260 5.090941 6.413716 6.867507 6.156510 31 32 33 34 35 31 C 0.000000 32 H 1.083798 0.000000 33 H 2.157030 2.476928 0.000000 34 O 3.623643 4.477799 2.528786 0.000000 35 C 4.804863 5.750669 3.944574 1.418603 0.000000 36 H 5.076593 6.067184 4.475581 2.089758 1.096371 37 H 5.014039 5.996230 4.423460 2.087798 1.096162 38 H 5.621879 6.487436 4.407660 2.011970 1.090202 39 H 3.876695 4.960403 4.302307 2.743566 2.552285 40 H 3.391990 4.293381 4.949261 4.582626 4.881500 41 H 3.429379 3.800246 5.536779 6.146193 6.807952 42 H 4.780267 4.477133 6.851380 8.210524 9.126254 36 37 38 39 40 36 H 0.000000 37 H 1.786397 0.000000 38 H 1.781255 1.783041 0.000000 39 H 2.352277 2.348411 3.635119 0.000000 40 H 4.703263 4.662939 5.968695 2.454245 0.000000 41 H 6.755380 6.660834 7.853980 4.636195 2.322669 42 H 9.195155 9.044025 10.098925 7.226215 5.050589 41 42 41 H 0.000000 42 H 2.748351 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 -1.488408 0.713131 -0.756918 2 8 0 -0.155079 1.215781 -0.656836 3 6 0 0.651135 0.222153 -1.317959 4 8 0 -0.116148 -1.008187 -1.326892 5 6 0 -1.277132 -0.767379 -0.531997 6 6 0 -2.550398 -1.498266 -0.910955 7 6 0 -3.669510 -0.880839 -0.036115 8 8 0 -3.735944 0.540319 -0.164793 9 6 0 -2.536336 1.258661 0.189478 10 6 0 -2.779285 2.752576 0.016589 11 8 0 -1.644090 3.473923 0.459544 12 1 0 -0.875153 3.121722 -0.021550 13 1 0 -3.035456 2.964035 -1.033540 14 1 0 -3.624797 3.059642 0.634802 15 1 0 -2.255829 1.055721 1.227982 16 8 0 -3.429743 -1.268769 1.284772 17 6 0 -4.517119 -1.014663 2.164635 18 1 0 -4.739178 0.054754 2.240054 19 1 0 -5.421908 -1.541526 1.832135 20 1 0 -4.222160 -1.395552 3.143264 21 1 0 -4.651674 -1.222264 -0.380923 22 1 0 -2.785893 -1.268683 -1.959533 23 8 0 -2.543630 -2.898190 -0.677885 24 1 0 -1.854335 -3.268891 -1.251857 25 1 0 -1.063567 -0.966716 0.523447 26 6 0 1.981101 0.089685 -0.631162 27 6 0 3.156368 0.112528 -1.382050 28 6 0 4.409112 -0.028454 -0.780505 29 6 0 4.488853 -0.192042 0.607394 30 6 0 3.313327 -0.212937 1.373769 31 6 0 2.077249 -0.073050 0.758795 32 1 0 1.179750 -0.076630 1.366331 33 1 0 3.393061 -0.335322 2.447768 34 8 0 5.649251 -0.342269 1.305702 35 6 0 6.875417 -0.267620 0.596208 36 1 0 6.972288 -1.079596 -0.134094 37 1 0 6.985767 0.693726 0.081226 38 1 0 7.660673 -0.366549 1.345960 39 1 0 5.299929 -0.008871 -1.395034 40 1 0 3.102428 0.238449 -2.459523 41 1 0 0.795829 0.496368 -2.370800 42 1 0 -1.862971 0.864428 -1.780251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5318895 0.1316967 0.1221219 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 1926.3004297180 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513769/Gau-27685.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999949 -0.009802 -0.001753 -0.001759 Ang= -1.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12328258 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.003042444 -0.000018787 0.000561946 2 8 0.002838520 -0.000532992 -0.002721169 3 6 0.000070706 -0.000297496 0.001323249 4 8 -0.000292441 -0.000914361 -0.000383083 5 6 -0.001609365 0.000036669 0.001877511 6 6 0.002922205 -0.001320810 -0.001229800 7 6 -0.003202557 -0.001489456 0.003085550 8 8 -0.001206376 0.001565316 -0.001107246 9 6 0.001106909 -0.000828353 -0.001228626 10 6 0.001103806 -0.001834084 -0.000331511 11 8 -0.000998751 0.001868168 0.000394854 12 1 -0.000891497 -0.000199732 0.001061900 13 1 -0.000224097 0.000826587 0.000243584 14 1 -0.001961705 -0.000022889 -0.000360246 15 1 -0.001312482 -0.000988211 0.000087704 16 8 0.000097582 -0.000106580 -0.001754493 17 6 0.000342477 -0.000485170 -0.000434702 18 1 -0.000830834 0.000712527 0.000448059 19 1 0.000352615 0.000130583 -0.000730669 20 1 0.000051851 -0.000851887 0.000334714 21 1 0.000494853 -0.000505240 -0.001523813 22 1 0.001183751 0.000927711 -0.001679075 23 8 -0.001026209 0.003798544 0.002415170 24 1 0.000295453 -0.000724718 0.000146524 25 1 0.000346895 -0.001926837 0.000770514 26 6 0.000655672 0.000780628 0.000938221 27 6 -0.000592302 -0.001363464 -0.000966321 28 6 -0.000683415 -0.000907730 -0.000253252 29 6 0.001282154 0.000470562 0.000403173 30 6 -0.000537909 0.001524018 -0.002703508 31 6 0.000479888 -0.001481660 0.002103704 32 1 -0.000797337 0.000047247 -0.001028838 33 1 -0.000155144 -0.000976770 0.000592179 34 8 -0.000523827 0.000221734 0.000338793 35 6 0.000061548 -0.000636301 0.000142516 36 1 0.000967230 0.000272161 -0.000707292 37 1 -0.000648410 0.000861086 0.000321990 38 1 -0.000063612 -0.000671638 0.000583482 39 1 0.000475919 0.000285396 0.000831733 40 1 0.000306082 0.001135690 -0.000139647 41 1 -0.000599707 0.001224238 -0.000353816 42 1 -0.000320581 0.002396305 0.000630039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003798544 RMS 0.001193943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004866569 RMS 0.000877664 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= -7.09D-03 DEPred=-7.25D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 8.4853D-01 1.3228D+00 Trust test= 9.78D-01 RLast= 4.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00563 0.00628 0.01098 0.01249 Eigenvalues --- 0.01347 0.01456 0.01467 0.01491 0.01551 Eigenvalues --- 0.01577 0.01908 0.02012 0.02650 0.02791 Eigenvalues --- 0.02812 0.02825 0.02838 0.02843 0.02847 Eigenvalues --- 0.02854 0.02991 0.03059 0.04223 0.04494 Eigenvalues --- 0.04793 0.05039 0.05082 0.05188 0.05226 Eigenvalues --- 0.05711 0.05858 0.06348 0.06551 0.06638 Eigenvalues --- 0.07107 0.07285 0.07559 0.08067 0.08992 Eigenvalues --- 0.09691 0.09961 0.10060 0.10124 0.10591 Eigenvalues --- 0.10660 0.11398 0.13407 0.13791 0.14830 Eigenvalues --- 0.15858 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16063 0.16122 0.16443 0.17389 0.18062 Eigenvalues --- 0.19188 0.19933 0.20346 0.21993 0.22658 Eigenvalues --- 0.22943 0.23689 0.23894 0.24967 0.24998 Eigenvalues --- 0.25001 0.25072 0.26484 0.28167 0.29230 Eigenvalues --- 0.29633 0.30836 0.31040 0.31522 0.31564 Eigenvalues --- 0.31608 0.31730 0.31799 0.31923 0.31957 Eigenvalues --- 0.31964 0.31992 0.32017 0.32040 0.32054 Eigenvalues --- 0.32355 0.33256 0.33312 0.33449 0.33488 Eigenvalues --- 0.35902 0.36741 0.36868 0.38616 0.41337 Eigenvalues --- 0.42759 0.42875 0.43164 0.43584 0.43967 Eigenvalues --- 0.44466 0.49805 0.50304 0.50372 0.54811 Eigenvalues --- 0.56072 0.56533 0.57311 0.59054 0.59338 RFO step: Lambda=-7.89375505D-04 EMin= 2.32754121D-03 Quartic linear search produced a step of -0.09763. Iteration 1 RMS(Cart)= 0.03763968 RMS(Int)= 0.00037916 Iteration 2 RMS(Cart)= 0.00063847 RMS(Int)= 0.00003186 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69936 -0.00116 -0.00162 -0.00058 -0.00222 2.69714 R2 2.85789 -0.00021 0.00074 -0.00229 -0.00159 2.85630 R3 2.86056 0.00391 0.00257 0.00985 0.01243 2.87299 R4 2.07904 0.00188 0.00147 0.00373 0.00519 2.08423 R5 2.72171 -0.00069 -0.00050 -0.00085 -0.00133 2.72037 R6 2.74013 -0.00036 -0.00122 0.00078 -0.00041 2.73972 R7 2.83965 0.00065 0.00147 0.00006 0.00153 2.84118 R8 2.07406 0.00091 0.00188 0.00041 0.00229 2.07635 R9 2.69757 -0.00017 -0.00180 0.00167 -0.00014 2.69743 R10 2.86530 0.00098 0.00117 -0.00002 0.00120 2.86649 R11 2.06949 0.00188 0.00163 0.00355 0.00518 2.07467 R12 2.92693 0.00347 -0.00063 0.01089 0.01026 2.93718 R13 2.07671 0.00151 0.00139 0.00271 0.00410 2.08081 R14 2.68192 -0.00330 -0.00034 -0.00648 -0.00682 2.67509 R15 2.69951 0.00132 0.00314 -0.00047 0.00269 2.70220 R16 2.64070 0.00027 0.00230 -0.00205 0.00025 2.64095 R17 2.07018 0.00142 0.00253 0.00114 0.00367 2.07385 R18 2.72578 0.00099 0.00113 0.00193 0.00302 2.72881 R19 2.87878 0.00289 0.00382 0.00428 0.00810 2.88688 R20 2.06868 0.00125 0.00154 0.00194 0.00348 2.07216 R21 2.67596 0.00173 0.00003 0.00338 0.00341 2.67937 R22 2.08137 0.00067 0.00119 0.00052 0.00170 2.08307 R23 2.06263 0.00174 0.00194 0.00269 0.00463 2.06726 R24 1.83873 -0.00016 -0.00211 0.00209 -0.00002 1.83871 R25 2.68655 0.00047 -0.00068 0.00186 0.00118 2.68772 R26 2.06893 0.00112 0.00152 0.00144 0.00296 2.07189 R27 2.07593 0.00080 0.00127 0.00082 0.00210 2.07803 R28 2.06127 0.00090 0.00180 0.00049 0.00229 2.06356 R29 1.83410 0.00014 -0.00200 0.00241 0.00041 1.83451 R30 2.63588 -0.00068 -0.00250 0.00123 -0.00126 2.63462 R31 2.65081 0.00084 -0.00324 0.00453 0.00129 2.65210 R32 2.63960 0.00057 -0.00316 0.00412 0.00097 2.64057 R33 2.05252 0.00117 0.00151 0.00140 0.00291 2.05543 R34 2.64520 -0.00052 -0.00268 0.00176 -0.00092 2.64428 R35 2.04544 0.00098 0.00184 0.00043 0.00227 2.04770 R36 2.65211 0.00128 -0.00332 0.00550 0.00218 2.65429 R37 2.57497 0.00049 0.00118 -0.00052 0.00066 2.57564 R38 2.62233 -0.00114 -0.00235 0.00045 -0.00191 2.62042 R39 2.04825 0.00103 0.00188 0.00053 0.00240 2.05065 R40 2.04808 0.00117 0.00152 0.00139 0.00292 2.05100 R41 2.68077 0.00036 -0.00049 0.00139 0.00090 2.68167 R42 2.07184 0.00115 0.00148 0.00156 0.00303 2.07488 R43 2.07145 0.00111 0.00149 0.00144 0.00292 2.07437 R44 2.06018 0.00089 0.00183 0.00045 0.00227 2.06246 A1 1.77589 -0.00125 -0.00225 -0.00648 -0.00866 1.76723 A2 2.06640 0.00093 -0.00023 0.00361 0.00346 2.06986 A3 1.91194 -0.00038 -0.00201 -0.00464 -0.00666 1.90528 A4 1.93535 0.00045 -0.00261 0.00320 0.00056 1.93591 A5 1.89708 0.00075 0.00362 0.00794 0.01155 1.90863 A6 1.87159 -0.00046 0.00347 -0.00286 0.00060 1.87219 A7 1.82097 0.00170 0.00012 0.00628 0.00637 1.82734 A8 1.86711 -0.00112 -0.00069 -0.00598 -0.00665 1.86046 A9 1.92458 0.00121 0.00147 0.00231 0.00376 1.92834 A10 1.91959 -0.00062 -0.00244 -0.00144 -0.00390 1.91569 A11 1.97834 -0.00037 -0.00037 -0.00193 -0.00231 1.97603 A12 1.85026 0.00041 0.00113 0.00150 0.00262 1.85288 A13 1.92173 0.00039 0.00074 0.00516 0.00590 1.92763 A14 1.85855 0.00008 -0.00066 0.00125 0.00061 1.85915 A15 1.76802 0.00042 -0.00104 0.00428 0.00330 1.77132 A16 1.89379 -0.00052 -0.00398 0.00363 -0.00032 1.89347 A17 1.92706 0.00072 0.00286 0.00314 0.00593 1.93299 A18 2.05159 -0.00063 -0.00025 -0.00516 -0.00534 2.04624 A19 1.92555 -0.00032 -0.00147 -0.00252 -0.00402 1.92152 A20 1.89325 0.00040 0.00365 -0.00227 0.00136 1.89461 A21 1.84775 0.00006 0.00258 -0.00525 -0.00261 1.84514 A22 1.89412 0.00095 0.00178 0.00795 0.00992 1.90404 A23 2.01577 -0.00135 -0.00425 -0.00338 -0.00761 2.00817 A24 1.87636 -0.00023 0.00331 -0.00447 -0.00112 1.87523 A25 1.87958 0.00132 0.00201 0.00865 0.01061 1.89019 A26 1.94313 -0.00065 -0.00479 -0.00384 -0.00856 1.93457 A27 1.95984 -0.00020 0.00209 -0.00456 -0.00256 1.95727 A28 1.87472 0.00108 0.00303 0.00586 0.00892 1.88363 A29 1.92386 -0.00054 -0.00642 0.00128 -0.00509 1.91877 A30 1.94906 0.00038 -0.00051 0.01156 0.01112 1.96018 A31 1.81317 0.00035 0.00582 -0.00789 -0.00215 1.81103 A32 1.94424 -0.00116 -0.00449 -0.00689 -0.01133 1.93292 A33 2.02044 -0.00059 -0.00852 0.01355 0.00499 2.02543 A34 1.81595 -0.00022 0.00335 -0.00207 0.00131 1.81726 A35 1.97454 0.00143 -0.00138 0.00894 0.00758 1.98212 A36 1.92721 0.00027 0.00096 0.00641 0.00746 1.93467 A37 1.90484 -0.00100 0.00062 -0.01179 -0.01118 1.89366 A38 1.93241 0.00024 0.00090 -0.00281 -0.00193 1.93048 A39 1.90745 -0.00070 -0.00418 0.00074 -0.00352 1.90393 A40 1.91368 0.00487 0.00257 0.01743 0.01997 1.93365 A41 1.91089 -0.00086 0.00091 -0.00160 -0.00070 1.91018 A42 1.91255 -0.00020 0.00154 0.00008 0.00165 1.91420 A43 1.96806 -0.00188 -0.00423 -0.00199 -0.00627 1.96179 A44 1.87603 -0.00221 -0.00189 -0.00863 -0.01054 1.86549 A45 1.88161 0.00018 0.00105 -0.00582 -0.00474 1.87687 A46 1.86969 0.00256 0.00229 0.01120 0.01349 1.88319 A47 1.98685 0.00060 -0.00115 0.00379 0.00263 1.98949 A48 1.95234 -0.00049 -0.00061 -0.00221 -0.00283 1.94952 A49 1.93576 -0.00009 -0.00003 -0.00054 -0.00058 1.93519 A50 1.86087 -0.00015 0.00044 -0.00120 -0.00076 1.86011 A51 1.89892 0.00030 0.00188 -0.00074 0.00114 1.90006 A52 1.91148 0.00025 -0.00126 0.00292 0.00166 1.91313 A53 1.90371 0.00020 -0.00049 0.00195 0.00146 1.90517 A54 1.85774 0.00110 0.00087 0.00515 0.00601 1.86375 A55 2.09237 0.00007 0.00094 -0.00080 0.00013 2.09251 A56 2.12207 -0.00018 -0.00021 -0.00035 -0.00057 2.12150 A57 2.06868 0.00010 -0.00072 0.00106 0.00034 2.06902 A58 2.12020 0.00007 -0.00045 0.00086 0.00042 2.12062 A59 2.08758 -0.00013 0.00037 -0.00115 -0.00078 2.08680 A60 2.07539 0.00005 0.00007 0.00029 0.00036 2.07575 A61 2.08275 -0.00005 0.00227 -0.00284 -0.00058 2.08218 A62 2.08494 0.00021 -0.00233 0.00393 0.00160 2.08654 A63 2.11549 -0.00016 0.00007 -0.00109 -0.00102 2.11447 A64 2.08916 -0.00016 -0.00289 0.00287 -0.00002 2.08914 A65 2.17672 -0.00009 0.00034 -0.00072 -0.00038 2.17635 A66 2.01730 0.00025 0.00254 -0.00214 0.00040 2.01770 A67 2.09740 0.00015 0.00180 -0.00142 0.00038 2.09778 A68 2.07277 -0.00061 0.00043 -0.00400 -0.00356 2.06920 A69 2.11301 0.00046 -0.00223 0.00541 0.00318 2.11619 A70 2.10816 -0.00012 -0.00001 -0.00053 -0.00054 2.10762 A71 2.09332 -0.00047 0.00059 -0.00352 -0.00293 2.09040 A72 2.08160 0.00059 -0.00057 0.00402 0.00344 2.08504 A73 2.06458 0.00025 -0.00032 0.00146 0.00113 2.06572 A74 1.95039 -0.00056 -0.00065 -0.00262 -0.00327 1.94712 A75 1.94779 -0.00019 -0.00056 -0.00068 -0.00125 1.94654 A76 1.84819 0.00007 0.00092 -0.00027 0.00065 1.84884 A77 1.90464 0.00025 0.00259 -0.00224 0.00034 1.90499 A78 1.90419 0.00032 -0.00117 0.00362 0.00246 1.90664 A79 1.90728 0.00012 -0.00128 0.00253 0.00126 1.90853 D1 0.68309 0.00015 0.00279 0.00642 0.00926 0.69235 D2 2.80828 0.00031 -0.00228 0.00764 0.00535 2.81363 D3 -1.32254 0.00006 0.00055 0.00242 0.00300 -1.31954 D4 -0.75272 0.00010 -0.00485 0.00283 -0.00204 -0.75476 D5 -2.92301 0.00085 -0.00229 0.00475 0.00250 -2.92051 D6 1.28744 0.00025 -0.00593 0.00347 -0.00245 1.28499 D7 -2.96614 -0.00047 -0.00192 0.00085 -0.00104 -2.96717 D8 1.14676 0.00027 0.00064 0.00277 0.00350 1.15026 D9 -0.92598 -0.00033 -0.00299 0.00149 -0.00145 -0.92743 D10 1.26384 -0.00062 -0.00683 -0.00236 -0.00920 1.25465 D11 -0.90645 0.00012 -0.00426 -0.00044 -0.00466 -0.91111 D12 -2.97918 -0.00048 -0.00790 -0.00172 -0.00961 -2.98880 D13 -3.12945 0.00011 -0.00326 0.02026 0.01706 -3.11239 D14 1.08865 0.00071 -0.00536 0.03113 0.02581 1.11446 D15 -1.05538 0.00040 0.00030 0.01894 0.01922 -1.03617 D16 -1.08728 -0.00054 -0.00838 0.01669 0.00835 -1.07893 D17 3.13081 0.00006 -0.01048 0.02756 0.01710 -3.13527 D18 0.98678 -0.00026 -0.00482 0.01537 0.01051 0.99729 D19 0.98141 0.00033 -0.00338 0.02636 0.02302 1.00443 D20 -1.08368 0.00094 -0.00548 0.03723 0.03177 -1.05191 D21 3.05547 0.00062 0.00018 0.02504 0.02518 3.08065 D22 -0.36615 -0.00013 -0.00027 -0.01220 -0.01247 -0.37861 D23 -2.52474 0.00030 -0.00025 -0.00737 -0.00763 -2.53236 D24 1.63581 -0.00057 -0.00051 -0.01439 -0.01490 1.62091 D25 -0.12341 -0.00036 -0.00346 0.01229 0.00881 -0.11460 D26 2.00169 0.00015 -0.00233 0.00982 0.00749 2.00918 D27 -2.17150 0.00069 -0.00088 0.01609 0.01520 -2.15630 D28 -2.28841 -0.00062 0.00357 -0.03832 -0.03475 -2.32316 D29 0.86571 -0.00048 0.00215 -0.02987 -0.02771 0.83800 D30 1.90213 0.00020 0.00366 -0.03100 -0.02735 1.87479 D31 -1.22694 0.00034 0.00225 -0.02255 -0.02031 -1.24725 D32 -0.16704 -0.00035 0.00196 -0.03521 -0.03325 -0.20028 D33 2.98708 -0.00021 0.00054 -0.02676 -0.02621 2.96087 D34 0.52974 0.00052 0.00509 -0.00677 -0.00170 0.52804 D35 2.58903 -0.00015 -0.00059 -0.00189 -0.00249 2.58654 D36 -1.51153 -0.00039 0.00297 -0.01153 -0.00852 -1.52004 D37 -0.99852 -0.00043 -0.00042 -0.01018 -0.01053 -1.00906 D38 1.01133 -0.00022 0.00577 -0.01424 -0.00847 1.00286 D39 -3.07635 -0.00132 -0.00216 -0.01535 -0.01752 -3.09387 D40 -2.98920 -0.00021 0.00379 -0.01518 -0.01132 -3.00052 D41 -0.97934 -0.00000 0.00998 -0.01923 -0.00926 -0.98860 D42 1.21616 -0.00111 0.00206 -0.02034 -0.01830 1.19786 D43 1.09542 0.00037 0.00274 -0.00562 -0.00279 1.09263 D44 3.10528 0.00058 0.00893 -0.00967 -0.00073 3.10455 D45 -0.98240 -0.00053 0.00101 -0.01079 -0.00977 -0.99218 D46 0.94447 0.00080 0.00292 0.00220 0.00511 0.94958 D47 -1.20495 -0.00029 -0.00008 -0.01348 -0.01354 -1.21848 D48 2.95700 0.00077 0.00721 -0.00950 -0.00224 2.95477 D49 -1.07749 -0.00020 -0.00221 -0.00227 -0.00448 -1.08198 D50 3.05627 -0.00130 -0.00521 -0.01795 -0.02313 3.03314 D51 0.93504 -0.00023 0.00208 -0.01396 -0.01183 0.92321 D52 3.11011 -0.00004 0.00050 -0.00001 0.00046 3.11058 D53 0.96070 -0.00113 -0.00250 -0.01569 -0.01818 0.94251 D54 -1.16054 -0.00006 0.00479 -0.01171 -0.00688 -1.16742 D55 -1.10826 0.00047 0.00064 0.01607 0.01679 -1.09148 D56 3.11474 0.00029 -0.00136 0.01866 0.01730 3.13204 D57 1.06192 0.00013 -0.00381 0.02099 0.01711 1.07903 D58 -1.03067 -0.00057 0.00030 0.00306 0.00335 -1.02732 D59 1.07641 0.00094 0.00543 0.01566 0.02112 1.09753 D60 -3.10932 -0.00003 0.00329 0.00865 0.01202 -3.09730 D61 -2.92574 0.00063 0.00250 0.01507 0.01762 -2.90812 D62 1.20141 -0.00009 -0.00197 0.00937 0.00734 1.20875 D63 -0.81732 -0.00004 -0.00603 0.01629 0.01027 -0.80705 D64 1.04315 0.00003 0.00329 -0.01336 -0.01006 1.03309 D65 -3.12765 0.00108 0.00390 -0.00995 -0.00606 -3.13371 D66 -1.02736 -0.00028 -0.00032 -0.01835 -0.01863 -1.04599 D67 -1.20733 -0.00046 0.00110 -0.02672 -0.02561 -1.23294 D68 0.96037 -0.00013 -0.00189 -0.01860 -0.02045 0.93992 D69 3.02068 -0.00054 0.00091 -0.02656 -0.02565 2.99503 D70 3.06318 -0.00039 -0.00262 -0.02189 -0.02449 3.03869 D71 -1.05231 -0.00006 -0.00560 -0.01377 -0.01932 -1.07163 D72 1.00801 -0.00046 -0.00281 -0.02173 -0.02453 0.98348 D73 0.94762 0.00037 -0.00155 -0.01160 -0.01319 0.93443 D74 3.11532 0.00070 -0.00453 -0.00348 -0.00803 3.10729 D75 -1.10755 0.00029 -0.00174 -0.01144 -0.01324 -1.12079 D76 0.94952 0.00001 0.00004 0.00203 0.00210 0.95162 D77 -1.18446 -0.00112 -0.00000 -0.00713 -0.00713 -1.19159 D78 3.02734 0.00120 0.00221 0.00683 0.00901 3.03635 D79 -1.09168 0.00004 -0.00160 0.00507 0.00346 -1.08822 D80 1.03185 0.00001 0.00036 0.00219 0.00256 1.03440 D81 3.10233 0.00011 0.00001 0.00353 0.00354 3.10587 D82 -3.12417 0.00015 -0.00182 0.00838 0.00656 -3.11762 D83 0.01305 0.00019 -0.00120 0.00868 0.00748 0.02053 D84 0.00528 0.00002 -0.00045 0.00018 -0.00028 0.00500 D85 -3.14068 0.00005 0.00017 0.00048 0.00064 -3.14004 D86 3.12541 -0.00017 0.00165 -0.00864 -0.00699 3.11841 D87 -0.03109 -0.00022 0.00237 -0.01161 -0.00923 -0.04033 D88 -0.00383 -0.00003 0.00025 -0.00029 -0.00005 -0.00387 D89 3.12286 -0.00008 0.00097 -0.00326 -0.00229 3.12057 D90 -0.00369 0.00003 0.00069 0.00027 0.00096 -0.00274 D91 3.13835 0.00005 0.00056 0.00119 0.00175 3.14010 D92 -3.14095 -0.00001 0.00008 -0.00003 0.00005 -3.14090 D93 0.00110 0.00002 -0.00006 0.00090 0.00084 0.00193 D94 0.00059 -0.00006 -0.00070 -0.00060 -0.00131 -0.00072 D95 3.13852 0.00007 0.00096 0.00093 0.00190 3.14042 D96 -3.14146 -0.00008 -0.00057 -0.00153 -0.00211 3.13961 D97 -0.00353 0.00004 0.00110 -0.00001 0.00110 -0.00244 D98 0.00080 0.00004 0.00051 0.00048 0.00100 0.00180 D99 -3.13613 0.00006 0.00027 0.00135 0.00162 -3.13451 D100 -3.13746 -0.00007 -0.00102 -0.00091 -0.00192 -3.13938 D101 0.00880 -0.00005 -0.00126 -0.00004 -0.00130 0.00750 D102 0.05388 -0.00033 0.00208 -0.01663 -0.01454 0.03934 D103 -3.09124 -0.00021 0.00372 -0.01516 -0.01145 -3.10269 D104 0.00085 -0.00000 -0.00029 -0.00003 -0.00032 0.00054 D105 -3.12593 0.00006 -0.00101 0.00298 0.00197 -3.12396 D106 3.13767 -0.00002 -0.00004 -0.00095 -0.00098 3.13670 D107 0.01089 0.00004 -0.00076 0.00206 0.00131 0.01220 D108 -1.11488 0.00027 -0.00142 0.01157 0.01015 -1.10473 D109 1.02326 0.00005 0.00106 0.00627 0.00733 1.03060 D110 3.09694 0.00013 -0.00022 0.00879 0.00856 3.10551 Item Value Threshold Converged? Maximum Force 0.004867 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.203965 0.001800 NO RMS Displacement 0.037724 0.001200 NO Predicted change in Energy=-4.885129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066174 -0.028903 0.031713 2 8 0 -0.039712 -0.016501 1.458676 3 6 0 1.359266 -0.010895 1.798029 4 8 0 2.067046 -0.533107 0.645533 5 6 0 1.071056 -0.975733 -0.276210 6 6 0 1.397153 -0.871348 -1.753943 7 6 0 0.079211 -1.217800 -2.501484 8 8 0 -1.013931 -0.401483 -2.073226 9 6 0 -1.342366 -0.467404 -0.668595 10 6 0 -2.531473 0.454738 -0.405054 11 8 0 -2.981486 0.325683 0.933289 12 1 0 -2.221533 0.481360 1.520637 13 1 0 -2.254740 1.491558 -0.657081 14 1 0 -3.367942 0.170702 -1.050314 15 1 0 -1.612264 -1.491107 -0.382965 16 8 0 -0.173014 -2.580295 -2.319615 17 6 0 -1.172878 -3.103843 -3.185094 18 1 0 -2.145626 -2.627204 -3.015800 19 1 0 -0.889137 -2.968406 -4.238834 20 1 0 -1.245066 -4.171553 -2.967782 21 1 0 0.180391 -0.980129 -3.568087 22 1 0 1.648193 0.173438 -1.994474 23 8 0 2.409883 -1.750054 -2.208005 24 1 0 3.222712 -1.509330 -1.734954 25 1 0 0.785332 -2.012197 -0.053902 26 6 0 1.599845 -0.805559 3.051467 27 6 0 2.398111 -0.278577 4.065767 28 6 0 2.667046 -0.999382 5.232234 29 6 0 2.120606 -2.278067 5.388388 30 6 0 1.311498 -2.817599 4.374919 31 6 0 1.056540 -2.088067 3.223559 32 1 0 0.416309 -2.509664 2.455232 33 1 0 0.891890 -3.808029 4.518256 34 8 0 2.311598 -3.075750 6.476922 35 6 0 3.080087 -2.569369 7.557101 36 1 0 4.116881 -2.369594 7.255937 37 1 0 2.641185 -1.650961 7.968019 38 1 0 3.071339 -3.347967 8.321871 39 1 0 3.292884 -0.559697 5.999818 40 1 0 2.826461 0.714528 3.950353 41 1 0 1.706098 1.023677 1.926998 42 1 0 0.184153 0.977459 -0.343821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427263 0.000000 3 C 2.269819 1.439560 0.000000 4 O 2.276318 2.316573 1.449795 0.000000 5 C 1.511488 2.272391 2.305742 1.427418 0.000000 6 C 2.457561 3.621639 3.654904 2.514090 1.516882 7 C 2.802088 4.140064 4.645533 3.784707 2.448305 8 O 2.338338 3.683971 4.557547 4.111130 2.811796 9 C 1.520323 2.534858 3.686659 3.654496 2.497393 10 C 2.549975 3.147131 4.495358 4.819330 3.878281 11 O 3.072070 3.007849 4.438827 5.129132 4.424892 12 H 2.668864 2.238760 3.625105 4.492979 4.024043 13 H 2.752464 3.414238 4.620170 4.947110 4.158546 14 H 3.480273 4.172193 5.522005 5.736753 4.649544 15 H 2.168039 2.835317 3.972122 3.938641 2.734449 16 O 3.471276 4.567963 5.089665 4.242752 2.880595 17 C 4.585618 5.690373 6.388239 5.637330 4.245668 18 H 4.512496 5.592100 6.504021 5.961309 4.536491 19 H 5.249335 6.472780 7.088435 6.206991 4.849277 20 H 5.248648 6.189578 6.841534 6.104459 4.777264 21 H 3.731512 5.123024 5.578922 4.638307 3.410243 22 H 2.661847 3.848292 3.807957 2.764829 2.146186 23 O 3.756269 4.738172 4.491857 3.121086 2.474644 24 H 4.016161 4.803251 4.266112 2.820513 2.653730 25 H 2.160058 2.636550 2.786442 2.078390 1.097869 26 C 3.535213 2.418210 1.503487 2.465973 3.373723 27 C 4.733775 3.578908 2.508682 3.445633 4.593459 28 C 5.954640 4.746823 3.805411 4.649219 5.735041 29 C 6.207634 5.022379 4.313976 5.053952 5.906378 30 C 5.342120 4.263377 3.810542 4.438252 5.008321 31 C 3.960874 2.933933 2.537404 3.175727 3.672313 32 H 3.501487 2.723406 2.750442 3.147494 3.200377 33 H 5.943800 4.960302 4.694284 5.206159 5.571437 34 O 7.515172 6.330123 5.673827 6.366313 7.180098 35 C 8.543090 7.310339 6.532528 7.276152 8.242368 36 H 8.669845 7.511494 6.554133 7.160444 8.243369 37 H 8.540833 7.227047 6.511674 7.429538 8.419534 38 H 9.465035 8.238977 7.525141 8.237609 9.140876 39 H 6.869010 5.658907 4.657799 5.492883 6.670692 40 H 4.927045 3.867532 2.703959 3.613189 4.878756 41 H 2.800175 2.085461 1.098756 2.048417 3.042211 42 H 1.102929 2.070524 2.635385 2.608815 2.146189 6 7 8 9 10 6 C 0.000000 7 C 1.554290 0.000000 8 O 2.477103 1.429943 0.000000 9 C 2.974242 2.437921 1.444023 0.000000 10 C 4.360287 3.742736 2.412228 1.527670 0.000000 11 O 5.275090 4.852615 3.665948 2.425229 1.417861 12 H 5.064344 4.935385 3.892758 2.542799 1.950656 13 H 4.485838 4.023651 2.669958 2.161039 1.102313 14 H 4.928194 3.989574 2.629661 2.157741 1.093946 15 H 3.364561 2.724685 2.098158 1.096539 2.152149 16 O 2.388704 1.397528 2.348418 2.925330 4.294100 17 C 3.692870 2.364785 2.926477 3.648603 4.715707 18 H 4.150493 2.683438 2.668898 3.289275 4.057491 19 H 3.974853 2.649661 3.360733 4.382582 5.395650 20 H 4.398418 3.270443 3.881634 4.360785 5.442884 21 H 2.187113 1.097437 1.998961 3.314925 4.406566 22 H 1.101115 2.157385 2.724635 3.333478 4.480512 23 O 1.415599 2.408622 3.682297 4.253745 5.703397 24 H 1.933920 3.248716 4.392140 4.802361 6.223893 25 H 2.136820 2.668395 3.147922 2.700247 4.148527 26 C 4.810133 5.772134 5.766938 4.754978 5.532059 27 C 5.934839 7.027675 7.024554 6.036639 6.695281 28 C 7.101809 8.158124 8.202244 7.153892 7.805004 29 C 7.315405 8.218366 8.307982 7.208171 7.916694 30 C 6.431033 7.166785 7.267998 6.164693 6.951601 31 C 5.135363 5.872704 5.931892 4.850790 5.701450 32 H 4.622044 5.133379 5.195858 4.125780 5.065406 33 H 6.944053 7.526386 7.660571 6.561639 7.357281 34 O 8.569874 9.436488 9.555934 8.438800 9.125858 35 C 9.613068 10.583342 10.686622 9.572796 10.199546 36 H 9.529932 10.622461 10.827371 9.809176 10.529400 37 H 9.832190 10.787114 10.758608 9.584393 10.064726 38 H 10.509927 11.429587 11.551157 10.421464 11.045872 39 H 7.988225 9.112241 9.151378 8.121687 8.716341 40 H 6.090724 7.273752 7.230324 6.333306 6.909741 41 H 4.151614 5.223259 5.042958 4.272419 4.870233 42 H 2.622575 3.079884 2.515497 2.126821 2.766155 11 12 13 14 15 11 O 0.000000 12 H 0.973006 0.000000 13 H 2.101595 2.400845 0.000000 14 H 2.026832 2.832058 1.771584 0.000000 15 H 2.628311 2.808119 3.063365 2.507862 0.000000 16 O 5.187832 5.321437 4.865961 4.403030 2.647335 17 C 5.656305 6.008099 5.355276 4.483106 3.262806 18 H 5.001350 5.499835 4.747595 3.631180 2.916678 19 H 6.479182 6.844535 5.880909 5.115186 4.192022 20 H 6.201504 6.538272 6.199162 5.199853 3.741779 21 H 5.653759 5.813803 4.529134 4.500473 3.690490 22 H 5.479863 5.236946 4.331159 5.104219 3.999781 23 O 6.575962 6.350748 5.888304 6.197808 4.424420 24 H 6.998490 6.648423 6.337950 6.835785 5.020478 25 H 4.541932 4.211679 4.677837 4.796621 2.475538 26 C 5.172522 4.313066 5.821331 6.515873 4.752151 27 C 6.254407 5.328818 6.862047 7.721626 6.111018 28 C 7.220986 6.314013 8.069250 8.789801 7.077058 29 C 7.256636 6.436468 8.360707 8.807810 6.918247 30 C 6.336777 5.613587 7.523822 7.762748 5.739810 31 C 5.232321 4.499740 6.231986 6.553173 4.526134 32 H 4.679798 4.096084 5.729814 5.813241 3.634271 33 H 6.703925 6.089170 8.048045 8.061356 5.971673 34 O 8.385604 7.600466 9.623188 9.972759 8.060139 35 C 9.433921 8.593778 10.603032 11.098318 9.285765 36 H 9.880649 9.010944 10.868390 11.466015 9.588934 37 H 9.220031 8.352338 10.403742 10.989013 9.373170 38 H 10.233452 9.430537 11.506941 11.903076 10.057744 39 H 8.113035 7.180227 8.904947 9.726482 8.103574 40 H 6.556380 5.607150 6.902958 7.979540 6.583673 41 H 4.842323 3.985665 4.752327 5.944564 4.761470 42 H 3.475211 3.083771 2.512096 3.710441 3.053271 16 17 18 19 20 16 O 0.000000 17 C 1.422282 0.000000 18 H 2.092384 1.096396 0.000000 19 H 2.084914 1.099646 1.786336 0.000000 20 H 2.025221 1.091989 1.788387 1.786007 0.000000 21 H 2.060123 2.547191 2.903141 2.355214 3.546475 22 H 3.317462 4.485152 4.824911 4.620214 5.310106 23 O 2.715348 3.952673 4.708990 4.061057 4.449671 24 H 3.608288 4.895568 5.631097 5.030469 5.344936 25 H 2.524800 3.851057 4.212076 4.607802 4.156445 26 C 5.928004 7.201721 7.359257 8.001339 7.460214 27 C 7.258214 8.562071 8.735569 9.327785 8.826030 28 C 8.221657 9.488160 9.687191 10.306533 9.623282 29 C 8.047692 9.221363 9.431490 10.110318 9.205359 30 C 6.861258 7.962904 8.161536 8.891697 7.892051 31 C 5.699198 6.860972 7.033785 7.761956 6.926111 32 H 4.811595 5.889978 6.042310 6.835580 5.910256 33 H 7.028359 8.006294 8.208706 8.975726 7.793555 34 O 9.154115 10.271169 10.496657 11.184080 10.151506 35 C 10.398667 11.565816 11.793966 12.452230 11.491175 36 H 10.494702 11.727566 12.033035 12.551835 11.684262 37 H 10.706016 11.876442 12.021268 12.775214 11.876367 38 H 11.151518 12.267159 12.501160 13.175763 12.114698 39 H 9.236245 10.525128 10.730021 11.319063 10.679717 40 H 7.691892 9.027141 9.187824 9.717636 9.397431 41 H 5.878213 7.173452 7.252307 7.790344 7.723902 42 H 4.085210 5.154745 5.055782 5.647382 5.953165 21 22 23 24 25 21 H 0.000000 22 H 2.441602 0.000000 23 O 2.722728 2.079806 0.000000 24 H 3.591121 2.319088 0.970781 0.000000 25 H 3.712225 3.047515 2.710727 3.003270 0.000000 26 C 6.772283 5.140262 5.404653 5.102824 3.429683 27 C 7.980362 6.123170 6.444035 5.986909 4.751649 28 C 9.144915 7.391811 7.482432 7.007890 5.701743 29 C 9.255676 7.793569 7.620214 7.248973 5.610006 30 C 8.230859 7.044773 6.758771 6.534130 4.532105 31 C 6.936975 5.717720 5.607823 5.441883 3.289538 32 H 6.218964 5.340080 5.128072 5.141422 2.584455 33 H 8.596057 7.670706 7.195981 7.058285 4.913349 34 O 10.480262 9.097356 8.786073 8.409442 6.790604 35 C 11.606193 10.040214 9.822308 9.353411 7.968921 36 H 11.601124 9.906136 9.636590 9.076107 8.041188 37 H 11.814706 10.176725 10.179135 9.721416 8.241717 38 H 12.463360 10.993298 10.670948 10.224638 8.784286 39 H 10.070213 8.194584 8.340564 7.793166 6.711565 40 H 8.148650 6.084576 6.646282 6.117620 5.256928 41 H 6.044749 4.013004 5.028633 4.703843 3.740095 42 H 3.772010 2.348301 3.983514 4.165599 3.063252 26 27 28 29 30 26 C 0.000000 27 C 1.394181 0.000000 28 C 2.435617 1.397330 0.000000 29 C 2.810814 2.413358 1.399292 0.000000 30 C 2.425484 2.779017 2.424544 1.404589 0.000000 31 C 1.403433 2.404866 2.795307 2.419674 1.386669 32 H 2.158756 3.391034 3.880530 3.400246 2.140417 33 H 3.415773 3.863998 3.398447 2.146545 1.085158 34 O 4.170624 3.693959 2.446814 1.362968 2.342063 35 C 5.059929 4.231103 2.835572 2.389304 3.649083 36 H 5.143855 4.183744 2.841633 2.735184 4.046128 37 H 5.096232 4.143681 2.812427 2.705321 4.004932 38 H 6.033763 5.290445 3.901943 3.264031 4.353936 39 H 3.408754 2.149466 1.083597 2.168151 3.415305 40 H 2.150174 1.087687 2.146187 3.394378 3.866690 41 H 2.149842 2.597899 3.992589 4.801516 4.572026 42 H 4.087947 5.091532 6.415999 6.870700 6.159535 31 32 33 34 35 31 C 0.000000 32 H 1.085342 0.000000 33 H 2.159079 2.483546 0.000000 34 O 3.624232 4.481804 2.527484 0.000000 35 C 4.806868 5.755722 3.944244 1.419078 0.000000 36 H 5.070012 6.063054 4.468172 2.089155 1.097977 37 H 5.021161 6.006519 4.428752 2.088546 1.097708 38 H 5.624904 6.493796 4.407850 2.013739 1.091405 39 H 3.878758 4.963985 4.302495 2.742458 2.551312 40 H 3.393433 4.294139 4.951626 4.584195 4.884356 41 H 3.433066 3.798300 5.542828 6.154164 6.818789 42 H 4.783796 4.477568 6.858687 8.214442 9.131866 36 37 38 39 40 36 H 0.000000 37 H 1.789183 0.000000 38 H 1.785101 1.786078 0.000000 39 H 2.352134 2.342943 3.635307 0.000000 40 H 4.701476 4.665995 5.972771 2.457948 0.000000 41 H 6.761934 6.672481 7.865720 4.648959 2.333399 42 H 9.188332 9.057167 10.106402 7.229717 5.048847 41 42 41 H 0.000000 42 H 2.734058 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 -1.487844 0.717587 -0.753596 2 8 0 -0.156615 1.220314 -0.643247 3 6 0 0.660461 0.239860 -1.309151 4 8 0 -0.098597 -0.995321 -1.317123 5 6 0 -1.264718 -0.760250 -0.528183 6 6 0 -2.528545 -1.502605 -0.918799 7 6 0 -3.659046 -0.902337 -0.037060 8 8 0 -3.741005 0.519927 -0.160286 9 6 0 -2.549848 1.256584 0.191397 10 6 0 -2.830175 2.747175 0.008829 11 8 0 -1.737544 3.524804 0.469023 12 1 0 -0.936115 3.213623 0.013370 13 1 0 -3.073516 2.948151 -1.047338 14 1 0 -3.699294 3.034571 0.607789 15 1 0 -2.274274 1.068858 1.236009 16 8 0 -3.437646 -1.308719 1.281622 17 6 0 -4.544475 -1.090077 2.147655 18 1 0 -4.787476 -0.024425 2.233789 19 1 0 -5.433694 -1.629852 1.791068 20 1 0 -4.256519 -1.480627 3.125915 21 1 0 -4.636600 -1.252002 -0.392714 22 1 0 -2.771305 -1.273214 -1.968037 23 8 0 -2.492854 -2.901402 -0.704288 24 1 0 -1.787340 -3.253916 -1.270326 25 1 0 -1.052202 -0.964720 0.529335 26 6 0 1.992778 0.112394 -0.624200 27 6 0 3.164736 0.108842 -1.379346 28 6 0 4.418837 -0.036173 -0.780402 29 6 0 4.501778 -0.177895 0.609221 30 6 0 3.328013 -0.171656 1.380653 31 6 0 2.092026 -0.027912 0.768670 32 1 0 1.193851 -0.008160 1.377652 33 1 0 3.414323 -0.276196 2.457311 34 8 0 5.663691 -0.327445 1.305837 35 6 0 6.888191 -0.293714 0.589426 36 1 0 6.960731 -1.124325 -0.124980 37 1 0 7.014651 0.655234 0.052333 38 1 0 7.676094 -0.393326 1.338058 39 1 0 5.309242 -0.035894 -1.397945 40 1 0 3.107177 0.217914 -2.460018 41 1 0 0.795806 0.522476 -2.362277 42 1 0 -1.851982 0.879633 -1.781991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5270612 0.1310729 0.1212606 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 1921.7981444140 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= 4.22D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513769/Gau-27685.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.002276 0.000729 -0.002535 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12373625 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 0.000881895 0.000136861 0.001192344 2 8 -0.000107966 0.000082885 0.000552381 3 6 -0.001663707 -0.000192529 -0.000602519 4 8 0.000459467 -0.000687969 -0.000645178 5 6 -0.000547609 0.000347519 -0.000197992 6 6 0.001552378 -0.001004512 -0.000418006 7 6 -0.000606894 -0.000575491 -0.000389668 8 8 -0.000293023 0.000213996 0.000054685 9 6 0.000705727 -0.000557687 0.000209956 10 6 0.000247939 -0.000479469 0.000043200 11 8 0.000446481 0.000310475 0.000061433 12 1 -0.000016147 -0.000023843 -0.000636563 13 1 0.000120819 0.000125478 0.000187564 14 1 0.000005352 -0.000235961 0.000019631 15 1 -0.000109447 -0.000072417 0.000280536 16 8 0.000088752 0.000962244 0.000482017 17 6 0.000005418 0.000183782 -0.000126222 18 1 -0.000103182 0.000037339 0.000087359 19 1 0.000104671 0.000001438 -0.000062698 20 1 0.000012491 0.000007756 0.000089431 21 1 0.000303756 0.000052296 -0.000306066 22 1 -0.000317708 0.000080485 -0.000361272 23 8 -0.000401410 0.001092516 0.000275368 24 1 -0.000423091 -0.000308926 0.000315737 25 1 -0.000040531 -0.000118715 0.000008868 26 6 0.000319171 0.000784323 0.000336781 27 6 -0.000015930 -0.000136245 -0.000592990 28 6 -0.000224091 -0.000428730 0.000038543 29 6 0.000848976 0.000231370 0.000322368 30 6 -0.000324422 0.000443434 -0.001138595 31 6 -0.000178930 -0.001013236 0.000664856 32 1 -0.000131426 0.000251360 -0.000133377 33 1 0.000026970 -0.000181345 0.000191527 34 8 -0.000574349 0.000005181 0.000241974 35 6 0.000311914 -0.000012820 -0.000161625 36 1 0.000059163 0.000052391 -0.000057242 37 1 -0.000114129 0.000010607 0.000150002 38 1 -0.000020179 -0.000035086 -0.000042347 39 1 0.000051055 0.000082961 0.000093878 40 1 -0.000030646 0.000174008 0.000021375 41 1 -0.000157310 0.000292126 0.000022493 42 1 -0.000150267 0.000102149 -0.000071947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663707 RMS 0.000434310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265864 RMS 0.000289385 Search for a local minimum. Step number 4 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.54D-04 DEPred=-4.89D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.4270D+00 4.5255D-01 Trust test= 9.29D-01 RLast= 1.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00526 0.00629 0.01107 0.01208 Eigenvalues --- 0.01346 0.01446 0.01467 0.01484 0.01546 Eigenvalues --- 0.01551 0.01900 0.01996 0.02646 0.02789 Eigenvalues --- 0.02810 0.02820 0.02832 0.02839 0.02846 Eigenvalues --- 0.02853 0.03003 0.03034 0.04257 0.04499 Eigenvalues --- 0.04783 0.04987 0.05044 0.05202 0.05235 Eigenvalues --- 0.05701 0.05844 0.06311 0.06517 0.06700 Eigenvalues --- 0.07182 0.07373 0.07586 0.08106 0.09050 Eigenvalues --- 0.09729 0.09865 0.10068 0.10105 0.10599 Eigenvalues --- 0.10663 0.11552 0.13441 0.13891 0.14910 Eigenvalues --- 0.15697 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16051 0.16397 0.16425 0.17287 0.17963 Eigenvalues --- 0.19275 0.19893 0.20825 0.21996 0.22850 Eigenvalues --- 0.23382 0.23823 0.23897 0.24966 0.24996 Eigenvalues --- 0.25014 0.25146 0.26366 0.28256 0.29290 Eigenvalues --- 0.30589 0.30958 0.31218 0.31522 0.31581 Eigenvalues --- 0.31608 0.31724 0.31789 0.31932 0.31956 Eigenvalues --- 0.31965 0.31991 0.32009 0.32033 0.32054 Eigenvalues --- 0.32379 0.33222 0.33291 0.33435 0.33483 Eigenvalues --- 0.36046 0.36756 0.36869 0.38597 0.41317 Eigenvalues --- 0.42769 0.43015 0.43193 0.43576 0.43752 Eigenvalues --- 0.44787 0.49808 0.50296 0.50362 0.54574 Eigenvalues --- 0.56079 0.56533 0.57542 0.59049 0.59344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.05782331D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.10127 -0.10127 Iteration 1 RMS(Cart)= 0.03064866 RMS(Int)= 0.00035745 Iteration 2 RMS(Cart)= 0.00055366 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69714 -0.00027 -0.00023 -0.00074 -0.00096 2.69617 R2 2.85630 -0.00039 -0.00016 -0.00167 -0.00183 2.85447 R3 2.87299 -0.00080 0.00126 -0.00095 0.00031 2.87330 R4 2.08423 0.00008 0.00053 0.00068 0.00121 2.08544 R5 2.72037 -0.00107 -0.00013 -0.00267 -0.00281 2.71757 R6 2.73972 0.00071 -0.00004 0.00202 0.00197 2.74169 R7 2.84118 -0.00017 0.00015 -0.00039 -0.00023 2.84095 R8 2.07635 0.00023 0.00023 0.00074 0.00097 2.07732 R9 2.69743 -0.00072 -0.00001 -0.00111 -0.00112 2.69631 R10 2.86649 0.00016 0.00012 0.00094 0.00106 2.86755 R11 2.07467 0.00012 0.00052 0.00073 0.00126 2.07593 R12 2.93718 0.00006 0.00104 0.00173 0.00277 2.93995 R13 2.08081 0.00008 0.00042 0.00054 0.00095 2.08176 R14 2.67509 -0.00127 -0.00069 -0.00348 -0.00417 2.67093 R15 2.70220 -0.00023 0.00027 -0.00002 0.00026 2.70246 R16 2.64095 -0.00112 0.00002 -0.00295 -0.00292 2.63802 R17 2.07385 0.00034 0.00037 0.00120 0.00157 2.07543 R18 2.72881 0.00021 0.00031 0.00086 0.00117 2.72998 R19 2.88688 -0.00087 0.00082 -0.00165 -0.00083 2.88604 R20 2.07216 0.00017 0.00035 0.00054 0.00089 2.07305 R21 2.67937 -0.00071 0.00035 -0.00089 -0.00054 2.67883 R22 2.08307 0.00011 0.00017 0.00036 0.00054 2.08361 R23 2.06726 0.00005 0.00047 0.00043 0.00090 2.06816 R24 1.83871 -0.00040 -0.00000 -0.00024 -0.00024 1.83847 R25 2.68772 -0.00009 0.00012 -0.00005 0.00007 2.68779 R26 2.07189 0.00012 0.00030 0.00048 0.00078 2.07266 R27 2.07803 0.00009 0.00021 0.00030 0.00051 2.07854 R28 2.06356 0.00001 0.00023 -0.00002 0.00021 2.06377 R29 1.83451 -0.00028 0.00004 0.00002 0.00006 1.83457 R30 2.63462 -0.00038 -0.00013 0.00021 0.00008 2.63471 R31 2.65210 0.00047 0.00013 0.00212 0.00225 2.65435 R32 2.64057 0.00024 0.00010 0.00152 0.00162 2.64219 R33 2.05543 0.00014 0.00029 0.00063 0.00092 2.05635 R34 2.64428 -0.00020 -0.00009 0.00054 0.00044 2.64472 R35 2.04770 0.00013 0.00023 0.00051 0.00074 2.04844 R36 2.65429 0.00054 0.00022 0.00225 0.00247 2.65676 R37 2.57564 0.00005 0.00007 0.00005 0.00012 2.57575 R38 2.62042 -0.00062 -0.00019 -0.00041 -0.00061 2.61982 R39 2.05065 0.00018 0.00024 0.00067 0.00091 2.05156 R40 2.05100 0.00007 0.00030 0.00039 0.00068 2.05168 R41 2.68167 0.00005 0.00009 0.00023 0.00032 2.68199 R42 2.07488 0.00008 0.00031 0.00038 0.00069 2.07556 R43 2.07437 0.00011 0.00030 0.00045 0.00075 2.07512 R44 2.06246 -0.00000 0.00023 -0.00008 0.00015 2.06261 A1 1.76723 0.00078 -0.00088 0.00299 0.00211 1.76934 A2 2.06986 -0.00042 0.00035 -0.00156 -0.00121 2.06865 A3 1.90528 -0.00002 -0.00067 0.00028 -0.00040 1.90488 A4 1.93591 -0.00065 0.00006 -0.00460 -0.00455 1.93136 A5 1.90863 0.00015 0.00117 0.00323 0.00439 1.91302 A6 1.87219 0.00019 0.00006 0.00019 0.00025 1.87245 A7 1.82734 -0.00084 0.00064 -0.00412 -0.00349 1.82385 A8 1.86046 0.00055 -0.00067 0.00218 0.00150 1.86197 A9 1.92834 -0.00009 0.00038 0.00078 0.00116 1.92950 A10 1.91569 -0.00011 -0.00039 -0.00134 -0.00174 1.91395 A11 1.97603 -0.00045 -0.00023 -0.00205 -0.00228 1.97375 A12 1.85288 -0.00000 0.00027 0.00006 0.00032 1.85321 A13 1.92763 0.00011 0.00060 0.00036 0.00096 1.92858 A14 1.85915 -0.00028 0.00006 -0.00069 -0.00064 1.85851 A15 1.77132 -0.00038 0.00033 -0.00063 -0.00030 1.77103 A16 1.89347 0.00054 -0.00003 0.00265 0.00261 1.89608 A17 1.93299 -0.00006 0.00060 0.00011 0.00071 1.93370 A18 2.04624 -0.00010 -0.00054 -0.00106 -0.00159 2.04465 A19 1.92152 0.00017 -0.00041 -0.00073 -0.00114 1.92038 A20 1.89461 -0.00017 0.00014 -0.00022 -0.00009 1.89452 A21 1.84514 -0.00032 -0.00026 -0.00184 -0.00210 1.84304 A22 1.90404 0.00026 0.00100 0.00297 0.00397 1.90801 A23 2.00817 -0.00023 -0.00077 -0.00206 -0.00283 2.00534 A24 1.87523 -0.00013 -0.00011 -0.00279 -0.00290 1.87233 A25 1.89019 0.00039 0.00107 0.00296 0.00403 1.89422 A26 1.93457 0.00001 -0.00087 0.00052 -0.00034 1.93423 A27 1.95727 0.00011 -0.00026 -0.00136 -0.00163 1.95565 A28 1.88363 -0.00007 0.00090 -0.00128 -0.00039 1.88325 A29 1.91877 -0.00011 -0.00052 0.00022 -0.00030 1.91847 A30 1.96018 -0.00048 0.00113 -0.00279 -0.00167 1.95851 A31 1.81103 0.00031 -0.00022 0.00394 0.00373 1.81475 A32 1.93292 0.00025 -0.00115 0.00152 0.00037 1.93329 A33 2.02543 -0.00043 0.00051 0.00052 0.00102 2.02645 A34 1.81726 0.00055 0.00013 0.00160 0.00173 1.81899 A35 1.98212 -0.00058 0.00077 -0.00168 -0.00091 1.98121 A36 1.93467 -0.00002 0.00076 -0.00002 0.00073 1.93539 A37 1.89366 -0.00033 -0.00113 -0.00352 -0.00466 1.88901 A38 1.93048 0.00016 -0.00020 0.00428 0.00408 1.93456 A39 1.90393 0.00023 -0.00036 -0.00045 -0.00081 1.90312 A40 1.93365 -0.00039 0.00202 0.00124 0.00326 1.93691 A41 1.91018 0.00009 -0.00007 -0.00132 -0.00138 1.90880 A42 1.91420 -0.00000 0.00017 0.00099 0.00115 1.91535 A43 1.96179 -0.00014 -0.00064 -0.00401 -0.00465 1.95714 A44 1.86549 0.00035 -0.00107 0.00163 0.00055 1.86604 A45 1.87687 0.00012 -0.00048 0.00166 0.00117 1.87804 A46 1.88319 -0.00091 0.00137 -0.00331 -0.00194 1.88125 A47 1.98949 -0.00047 0.00027 -0.00162 -0.00136 1.98813 A48 1.94952 -0.00002 -0.00029 -0.00029 -0.00058 1.94894 A49 1.93519 -0.00005 -0.00006 -0.00015 -0.00021 1.93497 A50 1.86011 -0.00011 -0.00008 -0.00116 -0.00124 1.85887 A51 1.90006 0.00011 0.00012 0.00084 0.00095 1.90101 A52 1.91313 0.00000 0.00017 0.00014 0.00031 1.91344 A53 1.90517 0.00007 0.00015 0.00061 0.00076 1.90594 A54 1.86375 -0.00025 0.00061 -0.00086 -0.00025 1.86350 A55 2.09251 0.00005 0.00001 0.00005 0.00006 2.09256 A56 2.12150 -0.00021 -0.00006 -0.00091 -0.00098 2.12052 A57 2.06902 0.00015 0.00003 0.00078 0.00081 2.06983 A58 2.12062 -0.00010 0.00004 -0.00039 -0.00035 2.12027 A59 2.08680 0.00004 -0.00008 0.00009 0.00001 2.08681 A60 2.07575 0.00006 0.00004 0.00031 0.00034 2.07610 A61 2.08218 0.00004 -0.00006 -0.00017 -0.00023 2.08195 A62 2.08654 -0.00004 0.00016 0.00024 0.00040 2.08694 A63 2.11447 0.00000 -0.00010 -0.00007 -0.00017 2.11430 A64 2.08914 -0.00007 -0.00000 0.00029 0.00029 2.08944 A65 2.17635 0.00013 -0.00004 0.00032 0.00028 2.17663 A66 2.01770 -0.00007 0.00004 -0.00061 -0.00057 2.01712 A67 2.09778 0.00005 0.00004 -0.00002 0.00002 2.09779 A68 2.06920 -0.00023 -0.00036 -0.00172 -0.00209 2.06712 A69 2.11619 0.00017 0.00032 0.00175 0.00207 2.11826 A70 2.10762 -0.00009 -0.00005 -0.00049 -0.00055 2.10707 A71 2.09040 -0.00023 -0.00030 -0.00181 -0.00210 2.08829 A72 2.08504 0.00032 0.00035 0.00227 0.00262 2.08767 A73 2.06572 -0.00009 0.00011 -0.00039 -0.00027 2.06545 A74 1.94712 0.00000 -0.00033 0.00001 -0.00033 1.94680 A75 1.94654 0.00005 -0.00013 0.00044 0.00031 1.94685 A76 1.84884 -0.00012 0.00007 -0.00114 -0.00107 1.84776 A77 1.90499 0.00006 0.00003 0.00036 0.00040 1.90538 A78 1.90664 0.00005 0.00025 0.00061 0.00086 1.90751 A79 1.90853 -0.00005 0.00013 -0.00032 -0.00019 1.90834 D1 0.69235 0.00029 0.00094 0.00369 0.00463 0.69698 D2 2.81363 -0.00018 0.00054 -0.00078 -0.00024 2.81339 D3 -1.31954 -0.00025 0.00030 -0.00148 -0.00118 -1.32072 D4 -0.75476 -0.00034 -0.00021 0.00021 0.00000 -0.75475 D5 -2.92051 -0.00027 0.00025 0.00052 0.00077 -2.91974 D6 1.28499 -0.00036 -0.00025 -0.00092 -0.00116 1.28382 D7 -2.96717 0.00002 -0.00010 0.00267 0.00256 -2.96461 D8 1.15026 0.00009 0.00035 0.00298 0.00333 1.15359 D9 -0.92743 -0.00000 -0.00015 0.00154 0.00139 -0.92604 D10 1.25465 0.00008 -0.00093 0.00320 0.00228 1.25692 D11 -0.91111 0.00015 -0.00047 0.00352 0.00305 -0.90806 D12 -2.98880 0.00006 -0.00097 0.00208 0.00111 -2.98769 D13 -3.11239 -0.00045 0.00173 0.00001 0.00174 -3.11065 D14 1.11446 -0.00010 0.00261 0.00413 0.00674 1.12120 D15 -1.03617 0.00005 0.00195 0.00598 0.00792 -1.02824 D16 -1.07893 -0.00022 0.00085 -0.00077 0.00008 -1.07885 D17 -3.13527 0.00013 0.00173 0.00335 0.00508 -3.13019 D18 0.99729 0.00028 0.00106 0.00520 0.00626 1.00356 D19 1.00443 -0.00029 0.00233 0.00063 0.00296 1.00739 D20 -1.05191 0.00007 0.00322 0.00474 0.00796 -1.04394 D21 3.08065 0.00021 0.00255 0.00660 0.00915 3.08980 D22 -0.37861 -0.00015 -0.00126 -0.00636 -0.00762 -0.38623 D23 -2.53236 0.00009 -0.00077 -0.00572 -0.00649 -2.53885 D24 1.62091 0.00009 -0.00151 -0.00579 -0.00730 1.61361 D25 -0.11460 0.00025 0.00089 0.00793 0.00882 -0.10578 D26 2.00918 0.00025 0.00076 0.00914 0.00991 2.01908 D27 -2.15630 0.00011 0.00154 0.00840 0.00994 -2.14636 D28 -2.32316 -0.00004 -0.00352 -0.03218 -0.03570 -2.35886 D29 0.83800 0.00004 -0.00281 -0.02696 -0.02978 0.80822 D30 1.87479 -0.00039 -0.00277 -0.03415 -0.03691 1.83788 D31 -1.24725 -0.00031 -0.00206 -0.02893 -0.03098 -1.27823 D32 -0.20028 -0.00017 -0.00337 -0.03311 -0.03647 -0.23676 D33 2.96087 -0.00008 -0.00265 -0.02789 -0.03055 2.93033 D34 0.52804 -0.00027 -0.00017 -0.00614 -0.00630 0.52174 D35 2.58654 0.00008 -0.00025 -0.00384 -0.00410 2.58244 D36 -1.52004 -0.00008 -0.00086 -0.00563 -0.00649 -1.52653 D37 -1.00906 -0.00006 -0.00107 -0.00354 -0.00461 -1.01367 D38 1.00286 -0.00025 -0.00086 -0.00632 -0.00718 0.99568 D39 -3.09387 -0.00019 -0.00177 -0.00475 -0.00653 -3.10040 D40 -3.00052 0.00010 -0.00115 -0.00400 -0.00514 -3.00566 D41 -0.98860 -0.00009 -0.00094 -0.00677 -0.00771 -0.99631 D42 1.19786 -0.00003 -0.00185 -0.00521 -0.00706 1.19079 D43 1.09263 0.00009 -0.00028 -0.00199 -0.00227 1.09036 D44 3.10455 -0.00010 -0.00007 -0.00477 -0.00484 3.09971 D45 -0.99218 -0.00004 -0.00099 -0.00320 -0.00419 -0.99637 D46 0.94958 -0.00023 0.00052 -0.00132 -0.00080 0.94878 D47 -1.21848 0.00035 -0.00137 0.00405 0.00268 -1.21581 D48 2.95477 0.00015 -0.00023 0.00286 0.00264 2.95740 D49 -1.08198 -0.00031 -0.00045 -0.00251 -0.00297 -1.08495 D50 3.03314 0.00026 -0.00234 0.00285 0.00051 3.03365 D51 0.92321 0.00007 -0.00120 0.00167 0.00047 0.92368 D52 3.11058 -0.00047 0.00005 -0.00320 -0.00315 3.10742 D53 0.94251 0.00011 -0.00184 0.00217 0.00033 0.94284 D54 -1.16742 -0.00009 -0.00070 0.00098 0.00029 -1.16713 D55 -1.09148 0.00016 0.00170 0.01965 0.02135 -1.07013 D56 3.13204 0.00043 0.00175 0.02118 0.02293 -3.12821 D57 1.07903 0.00034 0.00173 0.02248 0.02422 1.10325 D58 -1.02732 0.00016 0.00034 0.00124 0.00157 -1.02574 D59 1.09753 -0.00019 0.00214 -0.00348 -0.00134 1.09619 D60 -3.09730 0.00005 0.00122 -0.00069 0.00052 -3.09678 D61 -2.90812 -0.00007 0.00178 -0.00020 0.00160 -2.90653 D62 1.20875 0.00015 0.00074 0.00432 0.00505 1.21380 D63 -0.80705 -0.00010 0.00104 0.00017 0.00121 -0.80584 D64 1.03309 0.00036 -0.00102 0.00173 0.00071 1.03380 D65 -3.13371 -0.00018 -0.00061 -0.00111 -0.00172 -3.13544 D66 -1.04599 -0.00001 -0.00189 -0.00129 -0.00318 -1.04917 D67 -1.23294 0.00047 -0.00259 0.05296 0.05037 -1.18257 D68 0.93992 0.00008 -0.00207 0.04780 0.04573 0.98565 D69 2.99503 0.00028 -0.00260 0.04961 0.04701 3.04204 D70 3.03869 0.00034 -0.00248 0.05421 0.05173 3.09043 D71 -1.07163 -0.00005 -0.00196 0.04904 0.04709 -1.02454 D72 0.98348 0.00014 -0.00248 0.05086 0.04837 1.03184 D73 0.93443 0.00021 -0.00134 0.05139 0.05005 0.98448 D74 3.10729 -0.00018 -0.00081 0.04622 0.04541 -3.13049 D75 -1.12079 0.00001 -0.00134 0.04804 0.04669 -1.07410 D76 0.95162 -0.00011 0.00021 -0.00295 -0.00274 0.94888 D77 -1.19159 0.00017 -0.00072 0.00072 0.00000 -1.19159 D78 3.03635 -0.00012 0.00091 -0.00007 0.00083 3.03719 D79 -1.08822 -0.00003 0.00035 0.00188 0.00223 -1.08599 D80 1.03440 0.00006 0.00026 0.00264 0.00290 1.03730 D81 3.10587 0.00005 0.00036 0.00260 0.00296 3.10882 D82 -3.11762 0.00012 0.00066 0.00561 0.00628 -3.11134 D83 0.02053 0.00013 0.00076 0.00619 0.00695 0.02748 D84 0.00500 0.00003 -0.00003 0.00053 0.00050 0.00550 D85 -3.14004 0.00004 0.00007 0.00111 0.00117 -3.13887 D86 3.11841 -0.00011 -0.00071 -0.00553 -0.00623 3.11218 D87 -0.04033 -0.00014 -0.00094 -0.00708 -0.00801 -0.04834 D88 -0.00387 -0.00003 -0.00000 -0.00037 -0.00037 -0.00425 D89 3.12057 -0.00006 -0.00023 -0.00192 -0.00215 3.11842 D90 -0.00274 -0.00001 0.00010 0.00014 0.00024 -0.00249 D91 3.14010 0.00002 0.00018 0.00097 0.00115 3.14125 D92 -3.14090 -0.00002 0.00000 -0.00043 -0.00043 -3.14133 D93 0.00193 0.00001 0.00008 0.00040 0.00048 0.00242 D94 -0.00072 -0.00003 -0.00013 -0.00098 -0.00111 -0.00183 D95 3.14042 0.00004 0.00019 0.00161 0.00180 -3.14097 D96 3.13961 -0.00005 -0.00021 -0.00182 -0.00204 3.13758 D97 -0.00244 0.00002 0.00011 0.00076 0.00088 -0.00156 D98 0.00180 0.00003 0.00010 0.00115 0.00125 0.00304 D99 -3.13451 0.00003 0.00016 0.00114 0.00130 -3.13321 D100 -3.13938 -0.00003 -0.00019 -0.00121 -0.00141 -3.14079 D101 0.00750 -0.00003 -0.00013 -0.00122 -0.00135 0.00614 D102 0.03934 -0.00021 -0.00147 -0.01181 -0.01328 0.02605 D103 -3.10269 -0.00015 -0.00116 -0.00932 -0.01048 -3.11317 D104 0.00054 -0.00000 -0.00003 -0.00047 -0.00050 0.00003 D105 -3.12396 0.00003 0.00020 0.00112 0.00132 -3.12264 D106 3.13670 -0.00001 -0.00010 -0.00047 -0.00057 3.13613 D107 0.01220 0.00003 0.00013 0.00112 0.00125 0.01345 D108 -1.10473 0.00010 0.00103 0.00984 0.01086 -1.09387 D109 1.03060 0.00021 0.00074 0.01062 0.01136 1.04196 D110 3.10551 0.00011 0.00087 0.00978 0.01065 3.11616 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.134069 0.001800 NO RMS Displacement 0.030660 0.001200 NO Predicted change in Energy=-1.061663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077696 -0.032551 0.036054 2 8 0 -0.061302 -0.025640 1.462697 3 6 0 1.334967 -0.012170 1.806655 4 8 0 2.051754 -0.535092 0.658744 5 6 0 1.062318 -0.974945 -0.270434 6 6 0 1.399904 -0.864064 -1.745687 7 6 0 0.087329 -1.216559 -2.502833 8 8 0 -1.012062 -0.407199 -2.076916 9 6 0 -1.346866 -0.477321 -0.673356 10 6 0 -2.540287 0.441454 -0.420322 11 8 0 -2.961358 0.365860 0.931160 12 1 0 -2.189821 0.552306 1.493707 13 1 0 -2.278740 1.470662 -0.717044 14 1 0 -3.387778 0.124699 -1.036102 15 1 0 -1.616592 -1.501408 -0.387126 16 8 0 -0.159264 -2.578756 -2.322891 17 6 0 -1.149634 -3.105766 -3.197202 18 1 0 -2.125328 -2.631120 -3.036840 19 1 0 -0.855899 -2.970885 -4.248557 20 1 0 -1.220505 -4.173330 -2.978179 21 1 0 0.194950 -0.977819 -3.569424 22 1 0 1.645079 0.182737 -1.985810 23 8 0 2.421804 -1.733913 -2.189272 24 1 0 3.223126 -1.500561 -1.693382 25 1 0 0.778377 -2.013856 -0.054058 26 6 0 1.576768 -0.802210 3.062630 27 6 0 2.403923 -0.286556 4.059516 28 6 0 2.680227 -1.008199 5.224771 29 6 0 2.111652 -2.275476 5.396248 30 6 0 1.271880 -2.803160 4.399817 31 6 0 1.010286 -2.073770 3.250244 32 1 0 0.346326 -2.482741 2.494829 33 1 0 0.835648 -3.784664 4.557829 34 8 0 2.304945 -3.072006 6.485297 35 6 0 3.114486 -2.582190 7.543119 36 1 0 4.146779 -2.405289 7.212317 37 1 0 2.707336 -1.654202 7.966084 38 1 0 3.109346 -3.360810 8.308015 39 1 0 3.327982 -0.577592 5.979769 40 1 0 2.849095 0.698135 3.931724 41 1 0 1.674710 1.025590 1.933231 42 1 0 0.167564 0.977946 -0.333550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426754 0.000000 3 C 2.265184 1.438074 0.000000 4 O 2.274829 2.317518 1.450838 0.000000 5 C 1.510521 2.273202 2.305552 1.426823 0.000000 6 C 2.459536 3.623784 3.653639 2.512851 1.517442 7 C 2.806253 4.143164 4.645303 3.784036 2.447976 8 O 2.340522 3.684887 4.554856 4.109399 2.808694 9 C 1.520486 2.533656 3.682261 3.650814 2.492818 10 C 2.548983 3.147904 4.492526 4.817143 3.873940 11 O 3.045563 2.974244 4.400887 5.100707 4.408123 12 H 2.632087 2.205805 3.583392 4.457640 4.002636 13 H 2.769729 3.450684 4.650454 4.966791 4.164507 14 H 3.482943 4.163177 5.514012 5.735533 4.647453 15 H 2.169060 2.831724 3.967644 3.935018 2.732643 16 O 3.471950 4.567130 5.086574 4.237370 2.876987 17 C 4.587772 5.690897 6.386092 5.632546 4.242535 18 H 4.515312 5.594154 6.503229 5.958077 4.533983 19 H 5.253314 6.474896 7.086571 6.202349 4.846524 20 H 5.247635 6.186152 6.836690 6.096857 4.772089 21 H 3.737291 5.127821 5.579815 4.639087 3.411110 22 H 2.665002 3.853227 3.810112 2.770258 2.149966 23 O 3.754226 4.735071 4.484758 3.112122 2.471068 24 H 4.005175 4.787870 4.246259 2.799418 2.640104 25 H 2.160220 2.637918 2.789048 2.077575 1.098535 26 C 3.534089 2.417876 1.503364 2.464880 3.376953 27 C 4.734046 3.590109 2.508653 3.427980 4.585003 28 C 5.956577 4.757584 3.805958 4.633294 5.728526 29 C 6.209319 5.025567 4.314044 5.047423 5.907942 30 C 5.342289 4.256603 3.810262 4.443869 5.019715 31 C 3.959961 2.922065 2.537629 3.188739 3.688536 32 H 3.496970 2.696072 2.748584 3.173804 3.229981 33 H 5.946343 4.951224 4.695741 5.219339 5.590888 34 O 7.517180 6.332928 5.673900 6.359934 7.182039 35 C 8.546736 7.320731 6.532894 7.260484 8.236883 36 H 8.658800 7.511911 6.546334 7.129943 8.218963 37 H 8.559879 7.253386 6.520601 7.421551 8.426607 38 H 9.468890 8.248318 7.525256 8.222805 9.136326 39 H 6.871932 5.674137 4.659043 5.472099 6.660041 40 H 4.927093 3.884631 2.704262 3.587339 4.863116 41 H 2.791033 2.083320 1.099269 2.049928 3.038635 42 H 1.103568 2.070282 2.631280 2.612298 2.149034 6 7 8 9 10 6 C 0.000000 7 C 1.555756 0.000000 8 O 2.477099 1.430080 0.000000 9 C 2.973921 2.439338 1.444642 0.000000 10 C 4.357302 3.740351 2.408316 1.527229 0.000000 11 O 5.262968 4.857041 3.666864 2.427347 1.417575 12 H 5.038442 4.928146 3.880349 2.543003 1.949005 13 H 4.476770 4.001060 2.641985 2.159846 1.102597 14 H 4.939946 4.003329 2.647685 2.158550 1.094423 15 H 3.369146 2.731428 2.101937 1.097011 2.151517 16 O 2.388375 1.395982 2.345938 2.923592 4.290770 17 C 3.692190 2.362484 2.925104 3.649305 4.714632 18 H 4.149316 2.679925 2.665828 3.291035 4.056978 19 H 3.973877 2.648564 3.363465 4.386453 5.397834 20 H 4.397365 3.267856 3.878075 4.357598 5.438814 21 H 2.188805 1.098269 2.002515 3.318870 4.405985 22 H 1.101619 2.156833 2.723367 3.333159 4.476045 23 O 1.413394 2.411587 3.682965 4.252046 5.699452 24 H 1.931839 3.251014 4.390827 4.792943 6.213617 25 H 2.137739 2.666408 3.143083 2.694648 4.144421 26 C 4.811967 5.776200 5.768276 4.755080 5.534239 27 C 5.919625 7.021107 7.024194 6.041927 6.711494 28 C 7.088532 8.153674 8.204196 7.161509 7.824470 29 C 7.314774 8.222814 8.312414 7.213515 7.928098 30 C 6.445441 7.181019 7.273588 6.164774 6.949380 31 C 5.155048 5.889359 5.936832 4.847623 5.692624 32 H 4.659627 5.162065 5.201340 4.114122 5.038011 33 H 6.970122 7.550370 7.670797 6.562559 7.351122 34 O 8.569901 9.441768 9.561130 8.444787 9.138284 35 C 9.600712 10.580632 10.691307 9.583558 10.224249 36 H 9.495606 10.596054 10.811839 9.802093 10.539353 37 H 9.831185 10.800657 10.781966 9.615692 10.112424 38 H 10.499183 11.428247 11.556669 10.432514 11.070656 39 H 7.967573 9.103001 9.152878 8.131932 8.742779 40 H 6.064126 7.259265 7.227313 6.339917 6.931928 41 H 4.144967 5.217823 5.035167 4.264148 4.862780 42 H 2.627888 3.086758 2.519815 2.127620 2.761849 11 12 13 14 15 11 O 0.000000 12 H 0.972877 0.000000 13 H 2.098365 2.395559 0.000000 14 H 2.027342 2.831587 1.772959 0.000000 15 H 2.651973 2.843213 3.062758 2.490481 0.000000 16 O 5.206855 5.337895 4.844451 4.403157 2.651729 17 C 5.690159 6.038883 5.326327 4.485036 3.269334 18 H 5.042406 5.537528 4.714828 3.631979 2.925072 19 H 6.511244 6.867737 5.850077 5.129612 4.201032 20 H 6.238409 6.577916 6.171486 5.190548 3.742942 21 H 5.658888 5.802043 4.500030 4.524291 3.699033 22 H 5.455411 5.191346 4.320286 5.122008 4.003827 23 O 6.566931 6.329156 5.876382 6.207696 4.428366 24 H 6.972775 6.608464 6.328659 6.839411 5.012901 25 H 4.540850 4.217933 4.682668 4.784838 2.471722 26 C 5.148023 4.299236 5.858057 6.504267 4.752603 27 C 6.244877 5.328184 6.915972 7.725170 6.116619 28 C 7.221538 6.330354 8.126578 8.792194 7.085146 29 C 7.255970 6.459787 8.407225 8.796574 6.924334 30 C 6.324126 5.629210 7.553458 7.735243 5.740440 31 C 5.206140 4.496930 6.254603 6.522959 4.523112 32 H 4.636848 4.079925 5.730314 5.762790 3.622392 33 H 6.693043 6.111596 8.071069 8.025740 5.973216 34 O 8.390548 7.632465 9.670559 9.959792 8.066934 35 C 9.451183 8.634588 10.665026 11.099987 9.297309 36 H 9.882196 9.033403 10.917191 11.454554 9.580447 37 H 9.257694 8.410855 10.489158 11.016091 9.407221 38 H 10.254730 9.477786 11.568331 11.902685 10.069624 39 H 8.119996 7.200525 8.970951 9.737406 8.114159 40 H 6.547912 5.599631 6.964376 7.994168 6.590357 41 H 4.788791 3.918135 4.780357 5.937789 4.754202 42 H 3.429912 3.012856 2.524726 3.723180 3.055041 16 17 18 19 20 16 O 0.000000 17 C 1.422320 0.000000 18 H 2.092336 1.096806 0.000000 19 H 2.085007 1.099918 1.787498 0.000000 20 H 2.024427 1.092102 1.789010 1.786805 0.000000 21 H 2.059687 2.544526 2.898403 2.353257 3.544626 22 H 3.315890 4.482427 4.820625 4.617386 5.307702 23 O 2.719104 3.956397 4.711662 4.063753 4.454161 24 H 3.605461 4.894813 5.629299 5.032814 5.342309 25 H 2.519104 3.845628 4.208266 4.602237 4.148415 26 C 5.930747 7.205910 7.365729 8.004653 7.461941 27 C 7.249775 8.557785 8.738957 9.319664 8.818880 28 C 8.215629 9.486689 9.694403 10.300498 9.618844 29 C 8.051966 9.228909 9.444335 10.114950 9.210655 30 C 6.877015 7.979349 8.177682 8.907859 7.907223 31 C 5.716877 6.877488 7.047704 7.779426 6.941026 32 H 4.845128 5.918216 6.060565 6.867087 5.938592 33 H 7.056087 8.033851 8.232680 9.004221 7.821140 34 O 9.159683 10.280372 10.511555 11.190030 10.158695 35 C 10.394979 11.567686 11.806505 12.448239 11.490064 36 H 10.463856 11.700460 12.018134 12.517920 11.652464 37 H 10.720784 11.899673 12.057087 12.791707 11.897514 38 H 11.149510 12.270859 12.515589 13.173561 12.115526 39 H 9.224950 10.519387 10.735678 11.307137 10.670656 40 H 7.675184 9.015603 9.186387 9.700809 9.382941 41 H 5.871060 7.167034 7.246615 7.783977 7.715763 42 H 4.088327 5.158703 5.058704 5.654027 5.954532 21 22 23 24 25 21 H 0.000000 22 H 2.440819 0.000000 23 O 2.726788 2.078039 0.000000 24 H 3.600367 2.325777 0.970813 0.000000 25 H 3.711005 3.050879 2.708941 2.987919 0.000000 26 C 6.776754 5.144078 5.400429 5.081126 3.437914 27 C 7.972335 6.110814 6.414244 5.936392 4.748416 28 C 9.138675 7.381215 7.453957 6.956867 5.700387 29 C 9.259640 7.794568 7.611150 7.217945 5.617108 30 C 8.246238 7.059115 6.773604 6.529258 4.550115 31 C 6.955124 5.736815 5.629940 5.446528 3.312971 32 H 6.250029 5.372863 5.177756 5.175111 2.627422 33 H 8.622129 7.695106 7.228060 7.070702 4.940500 34 O 10.484994 9.098815 8.777944 8.378740 6.798033 35 C 11.601133 10.030177 9.793815 9.300251 7.968532 36 H 11.571541 9.877344 9.582076 8.999064 8.018700 37 H 11.825292 10.175605 10.159683 9.674448 8.256689 38 H 12.459771 10.984700 10.644836 10.173564 8.784757 39 H 10.057989 8.176839 8.300088 7.729173 6.705997 40 H 8.131453 6.060734 6.600306 6.051115 5.246830 41 H 6.040078 4.008760 5.016776 4.683092 3.740449 42 H 3.781090 2.354861 3.984906 4.162763 3.066282 26 27 28 29 30 26 C 0.000000 27 C 1.394226 0.000000 28 C 2.436166 1.398189 0.000000 29 C 2.811118 2.414142 1.399526 0.000000 30 C 2.425866 2.780401 2.426083 1.405896 0.000000 31 C 1.404622 2.406508 2.796945 2.420543 1.386348 32 H 2.158835 3.391929 3.882518 3.402583 2.142031 33 H 3.417588 3.865820 3.399418 2.146808 1.085641 34 O 4.170954 3.694989 2.447256 1.363029 2.342803 35 C 5.060403 4.232059 2.835624 2.389310 3.650256 36 H 5.137579 4.179322 2.837777 2.730696 4.041473 37 H 5.103718 4.150155 2.816532 2.710143 4.012344 38 H 6.034011 5.291351 3.901963 3.263698 4.354453 39 H 3.409824 2.150803 1.083988 2.168586 3.417157 40 H 2.150622 1.088174 2.147571 3.395735 3.868564 41 H 2.150811 2.602799 3.997698 4.804211 4.572269 42 H 4.085199 5.089135 6.415074 6.869849 6.158006 31 32 33 34 35 31 C 0.000000 32 H 1.085703 0.000000 33 H 2.160425 2.488053 0.000000 34 O 3.624663 4.484111 2.526232 0.000000 35 C 4.807798 5.758283 3.943476 1.419247 0.000000 36 H 5.064140 6.058394 4.462351 2.089359 1.098340 37 H 5.029430 6.016268 4.433767 2.089214 1.098104 38 H 5.625262 6.496030 4.406047 2.013149 1.091486 39 H 3.880795 4.966353 4.303366 2.743039 2.551089 40 H 3.395451 4.294937 4.953934 4.585934 4.886014 41 H 3.432493 3.793202 5.543562 6.157011 6.823479 42 H 4.781917 4.473034 6.859619 8.213840 9.132405 36 37 38 39 40 36 H 0.000000 37 H 1.790054 0.000000 38 H 1.786012 1.786348 0.000000 39 H 2.351613 2.343020 3.635221 0.000000 40 H 4.698671 4.672220 5.974502 2.459938 0.000000 41 H 6.763934 6.681535 7.869977 4.655960 2.341021 42 H 9.177175 9.069872 10.107201 7.229518 5.045936 41 42 41 H 0.000000 42 H 2.722509 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 -1.489707 0.723451 -0.742463 2 8 0 -0.161865 1.231523 -0.622775 3 6 0 0.657424 0.259876 -1.295622 4 8 0 -0.093737 -0.981307 -1.308073 5 6 0 -1.264141 -0.754108 -0.524262 6 6 0 -2.522328 -1.501262 -0.925957 7 6 0 -3.658642 -0.913186 -0.040896 8 8 0 -3.744767 0.509867 -0.153283 9 6 0 -2.556374 1.248952 0.205137 10 6 0 -2.848188 2.737639 0.028828 11 8 0 -1.738502 3.523280 0.429933 12 1 0 -0.959438 3.209980 -0.061385 13 1 0 -3.138494 2.931969 -1.016963 14 1 0 -3.690078 3.027235 0.665316 15 1 0 -2.279278 1.059808 1.249587 16 8 0 -3.435899 -1.326257 1.273838 17 6 0 -4.546523 -1.121486 2.138464 18 1 0 -4.798878 -0.057914 2.228547 19 1 0 -5.430007 -1.668338 1.777593 20 1 0 -4.255654 -1.513601 3.115361 21 1 0 -4.634163 -1.267205 -0.400374 22 1 0 -2.767910 -1.264768 -1.973489 23 8 0 -2.474016 -2.899397 -0.724546 24 1 0 -1.751024 -3.237232 -1.277381 25 1 0 -1.055345 -0.964692 0.533489 26 6 0 1.992610 0.134109 -0.616236 27 6 0 3.159420 0.097144 -1.378504 28 6 0 4.415640 -0.054996 -0.783779 29 6 0 4.504741 -0.169854 0.608177 30 6 0 3.335094 -0.128700 1.387135 31 6 0 2.097878 0.021335 0.779889 32 1 0 1.202276 0.069703 1.391697 33 1 0 3.428953 -0.211775 2.465515 34 8 0 5.668419 -0.321068 1.301601 35 6 0 6.888136 -0.334779 0.576091 36 1 0 6.933680 -1.182921 -0.120280 37 1 0 7.035482 0.598935 0.017253 38 1 0 7.678065 -0.437982 1.322216 39 1 0 5.302735 -0.080019 -1.406246 40 1 0 3.096454 0.185695 -2.461240 41 1 0 0.786767 0.550233 -2.347932 42 1 0 -1.851453 0.894958 -1.770854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5279470 0.1310903 0.1211898 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 1922.2201012221 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-13362/513769/Gau-27685.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000721 -0.000074 -0.000594 Ang= -0.11 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) = -1110.12382829 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.000620976 0.000118316 -0.000059326 2 8 0.000365733 -0.000140326 0.000257836 3 6 -0.000888681 0.000310935 0.000112550 4 8 0.000633026 -0.000323459 -0.000093567 5 6 0.000016059 0.000501561 -0.000165130 6 6 0.000086018 -0.000214661 -0.000184770 7 6 0.000337817 -0.000183093 0.000064635 8 8 -0.000158695 0.000023101 0.000167279 9 6 -0.000088982 -0.000226573 0.000182862 10 6 -0.000156215 0.000812453 0.000027723 11 8 0.000277623 -0.000232495 -0.000123207 12 1 -0.000245448 -0.000424450 -0.000178722 13 1 0.000219500 -0.000131147 -0.000257854 14 1 0.000257911 0.000021438 0.000133259 15 1 0.000495872 0.000030597 -0.000016614 16 8 -0.000018907 0.000101070 0.000110631 17 6 -0.000117256 -0.000036716 0.000035556 18 1 0.000128734 -0.000095275 -0.000033693 19 1 -0.000007627 -0.000038442 0.000120242 20 1 -0.000094853 0.000057769 -0.000077750 21 1 -0.000049799 0.000211273 0.000231040 22 1 -0.000352088 -0.000035928 0.000169077 23 8 0.000233564 0.000216814 -0.000268035 24 1 -0.000387731 -0.000302186 0.000199881 25 1 -0.000056973 0.000307824 -0.000161030 26 6 0.000242156 -0.000018864 0.000477530 27 6 -0.000006598 -0.000278340 -0.000242644 28 6 -0.000326788 -0.000362501 -0.000275959 29 6 0.000258196 0.000237414 -0.000264498 30 6 0.000171891 0.000448331 -0.000206234 31 6 0.000011926 -0.000184624 0.000328408 32 1 0.000074245 0.000221031 0.000138039 33 1 0.000061278 0.000130668 -0.000016897 34 8 -0.000357973 0.000154116 0.000104549 35 6 0.000259449 0.000007553 -0.000153343 36 1 -0.000177540 -0.000000180 0.000071387 37 1 -0.000005007 -0.000166295 0.000012973 38 1 0.000066704 0.000065581 -0.000025814 39 1 -0.000102297 0.000006888 -0.000135500 40 1 -0.000121216 -0.000148638 0.000079599 41 1 0.000036403 -0.000036784 0.000010360 42 1 0.000107545 -0.000403755 -0.000094829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888681 RMS 0.000239524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716569 RMS 0.000173945 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 2 3 4 5 DE= -9.20D-05 DEPred=-1.06D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.4270D+00 5.3399D-01 Trust test= 8.67D-01 RLast= 1.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00321 0.00428 0.00639 0.01088 0.01130 Eigenvalues --- 0.01335 0.01389 0.01467 0.01476 0.01518 Eigenvalues --- 0.01602 0.01895 0.01981 0.02641 0.02780 Eigenvalues --- 0.02802 0.02815 0.02829 0.02839 0.02847 Eigenvalues --- 0.02853 0.03011 0.03020 0.04275 0.04511 Eigenvalues --- 0.04773 0.05018 0.05086 0.05204 0.05378 Eigenvalues --- 0.05761 0.05840 0.06400 0.06531 0.06797 Eigenvalues --- 0.07177 0.07376 0.07574 0.08165 0.09029 Eigenvalues --- 0.09739 0.09941 0.10064 0.10110 0.10608 Eigenvalues --- 0.10668 0.11709 0.13430 0.13988 0.14882 Eigenvalues --- 0.15731 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16107 0.16406 0.16554 0.17163 0.17928 Eigenvalues --- 0.19253 0.19892 0.21009 0.21998 0.22860 Eigenvalues --- 0.23606 0.23820 0.23903 0.24973 0.24985 Eigenvalues --- 0.25012 0.25173 0.26489 0.28242 0.29305 Eigenvalues --- 0.30604 0.31006 0.31180 0.31513 0.31595 Eigenvalues --- 0.31611 0.31738 0.31805 0.31930 0.31953 Eigenvalues --- 0.31965 0.31996 0.32021 0.32046 0.32054 Eigenvalues --- 0.32873 0.33262 0.33340 0.33481 0.33835 Eigenvalues --- 0.36025 0.36726 0.37038 0.38239 0.41385 Eigenvalues --- 0.42646 0.42983 0.43198 0.43638 0.43737 Eigenvalues --- 0.44646 0.49816 0.50305 0.50391 0.55190 Eigenvalues --- 0.56177 0.56540 0.58337 0.59135 0.59391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.41975057D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.01145 0.57178 -0.58323 Iteration 1 RMS(Cart)= 0.02206152 RMS(Int)= 0.00016779 Iteration 2 RMS(Cart)= 0.00029828 RMS(Int)= 0.00001388 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69617 0.00018 -0.00131 0.00106 -0.00025 2.69593 R2 2.85447 -0.00013 -0.00095 -0.00022 -0.00119 2.85328 R3 2.87330 -0.00039 0.00725 -0.00741 -0.00017 2.87313 R4 2.08544 -0.00031 0.00304 -0.00285 0.00020 2.08564 R5 2.71757 -0.00034 -0.00081 -0.00068 -0.00149 2.71608 R6 2.74169 0.00036 -0.00022 0.00149 0.00127 2.74296 R7 2.84095 -0.00014 0.00089 -0.00125 -0.00037 2.84058 R8 2.07732 -0.00002 0.00135 -0.00102 0.00033 2.07764 R9 2.69631 0.00006 -0.00009 -0.00011 -0.00020 2.69610 R10 2.86755 -0.00026 0.00071 -0.00069 0.00001 2.86756 R11 2.07593 -0.00031 0.00303 -0.00281 0.00023 2.07616 R12 2.93995 -0.00042 0.00601 -0.00487 0.00116 2.94111 R13 2.08176 -0.00015 0.00240 -0.00210 0.00030 2.08206 R14 2.67093 -0.00004 -0.00403 0.00200 -0.00203 2.66890 R15 2.70246 -0.00018 0.00157 -0.00192 -0.00033 2.70213 R16 2.63802 0.00005 0.00011 -0.00124 -0.00113 2.63690 R17 2.07543 -0.00018 0.00216 -0.00184 0.00032 2.07575 R18 2.72998 -0.00038 0.00178 -0.00190 -0.00012 2.72986 R19 2.88604 -0.00031 0.00471 -0.00554 -0.00083 2.88522 R20 2.07305 -0.00015 0.00204 -0.00178 0.00026 2.07331 R21 2.67883 -0.00026 0.00198 -0.00231 -0.00033 2.67850 R22 2.08361 -0.00000 0.00100 -0.00078 0.00022 2.08383 R23 2.06816 -0.00028 0.00271 -0.00264 0.00007 2.06823 R24 1.83847 -0.00038 -0.00001 -0.00028 -0.00030 1.83817 R25 2.68779 0.00008 0.00069 -0.00041 0.00027 2.68807 R26 2.07266 -0.00016 0.00173 -0.00160 0.00014 2.07280 R27 2.07854 -0.00012 0.00123 -0.00117 0.00006 2.07860 R28 2.06377 -0.00007 0.00134 -0.00132 0.00002 2.06380 R29 1.83457 -0.00029 0.00024 -0.00034 -0.00009 1.83448 R30 2.63471 -0.00066 -0.00074 0.00006 -0.00067 2.63404 R31 2.65435 -0.00040 0.00078 -0.00022 0.00056 2.65491 R32 2.64219 -0.00043 0.00058 -0.00026 0.00032 2.64251 R33 2.05635 -0.00019 0.00171 -0.00159 0.00012 2.05647 R34 2.64472 -0.00058 -0.00053 0.00010 -0.00043 2.64429 R35 2.04844 -0.00015 0.00133 -0.00130 0.00003 2.04847 R36 2.65676 -0.00042 0.00130 -0.00058 0.00072 2.65748 R37 2.57575 -0.00006 0.00039 -0.00046 -0.00007 2.57568 R38 2.61982 -0.00061 -0.00112 0.00023 -0.00089 2.61893 R39 2.05156 -0.00015 0.00141 -0.00130 0.00011 2.05167 R40 2.05168 -0.00022 0.00171 -0.00171 -0.00000 2.05168 R41 2.68199 -0.00002 0.00053 -0.00032 0.00021 2.68220 R42 2.07556 -0.00019 0.00178 -0.00171 0.00007 2.07563 R43 2.07512 -0.00013 0.00171 -0.00155 0.00016 2.07528 R44 2.06261 -0.00007 0.00133 -0.00133 -0.00000 2.06261 A1 1.76934 0.00005 -0.00503 0.00581 0.00078 1.77011 A2 2.06865 0.00016 0.00200 -0.00132 0.00069 2.06934 A3 1.90488 -0.00001 -0.00389 0.00404 0.00018 1.90506 A4 1.93136 -0.00017 0.00028 -0.00213 -0.00187 1.92949 A5 1.91302 -0.00006 0.00679 -0.00601 0.00078 1.91380 A6 1.87245 0.00000 0.00035 -0.00078 -0.00044 1.87200 A7 1.82385 -0.00006 0.00367 -0.00478 -0.00116 1.82270 A8 1.86197 0.00014 -0.00386 0.00447 0.00059 1.86255 A9 1.92950 0.00003 0.00221 -0.00145 0.00077 1.93027 A10 1.91395 0.00011 -0.00229 0.00253 0.00022 1.91418 A11 1.97375 -0.00024 -0.00137 -0.00047 -0.00182 1.97192 A12 1.85321 -0.00003 0.00153 -0.00182 -0.00029 1.85291 A13 1.92858 0.00000 0.00345 -0.00292 0.00053 1.92911 A14 1.85851 -0.00019 0.00035 -0.00070 -0.00039 1.85812 A15 1.77103 0.00008 0.00192 -0.00106 0.00086 1.77189 A16 1.89608 0.00012 -0.00016 0.00206 0.00188 1.89796 A17 1.93370 -0.00014 0.00347 -0.00408 -0.00061 1.93309 A18 2.04465 -0.00005 -0.00314 0.00237 -0.00075 2.04389 A19 1.92038 0.00006 -0.00236 0.00208 -0.00029 1.92009 A20 1.89452 -0.00007 0.00079 -0.00171 -0.00095 1.89357 A21 1.84304 -0.00000 -0.00155 0.00039 -0.00116 1.84188 A22 1.90801 -0.00015 0.00583 -0.00508 0.00074 1.90876 A23 2.00534 0.00004 -0.00447 0.00336 -0.00108 2.00426 A24 1.87233 0.00001 -0.00069 -0.00113 -0.00180 1.87053 A25 1.89422 -0.00007 0.00623 -0.00441 0.00182 1.89605 A26 1.93423 0.00017 -0.00500 0.00626 0.00128 1.93551 A27 1.95565 0.00006 -0.00151 0.00044 -0.00109 1.95456 A28 1.88325 0.00001 0.00520 -0.00493 0.00026 1.88351 A29 1.91847 -0.00005 -0.00297 0.00315 0.00017 1.91864 A30 1.95851 -0.00011 0.00647 -0.00689 -0.00043 1.95807 A31 1.81475 -0.00008 -0.00121 0.00108 -0.00013 1.81462 A32 1.93329 0.00018 -0.00660 0.00784 0.00125 1.93454 A33 2.02645 -0.00016 0.00292 -0.00245 0.00045 2.02690 A34 1.81899 0.00017 0.00078 -0.00077 0.00001 1.81900 A35 1.98121 -0.00026 0.00441 -0.00493 -0.00051 1.98070 A36 1.93539 -0.00006 0.00436 -0.00376 0.00060 1.93599 A37 1.88901 -0.00013 -0.00657 0.00358 -0.00299 1.88602 A38 1.93456 -0.00008 -0.00108 0.00173 0.00060 1.93516 A39 1.90312 0.00034 -0.00206 0.00419 0.00208 1.90521 A40 1.93691 -0.00069 0.01169 -0.01126 0.00042 1.93733 A41 1.90880 -0.00022 -0.00043 -0.00079 -0.00120 1.90760 A42 1.91535 0.00021 0.00097 -0.00074 0.00024 1.91559 A43 1.95714 0.00072 -0.00371 0.00522 0.00147 1.95861 A44 1.86604 0.00001 -0.00614 0.00501 -0.00119 1.86485 A45 1.87804 0.00001 -0.00275 0.00305 0.00026 1.87830 A46 1.88125 0.00008 0.00785 -0.00775 0.00010 1.88134 A47 1.98813 0.00010 0.00152 -0.00146 0.00007 1.98819 A48 1.94894 0.00002 -0.00166 0.00134 -0.00032 1.94862 A49 1.93497 -0.00005 -0.00034 0.00003 -0.00031 1.93466 A50 1.85887 0.00017 -0.00046 0.00051 0.00005 1.85893 A51 1.90101 -0.00000 0.00068 -0.00047 0.00021 1.90122 A52 1.91344 -0.00008 0.00097 -0.00085 0.00012 1.91356 A53 1.90594 -0.00005 0.00086 -0.00059 0.00027 1.90620 A54 1.86350 -0.00014 0.00350 -0.00370 -0.00020 1.86330 A55 2.09256 0.00003 0.00008 -0.00005 0.00001 2.09257 A56 2.12052 -0.00007 -0.00034 -0.00016 -0.00052 2.12000 A57 2.06983 0.00004 0.00021 0.00022 0.00042 2.07025 A58 2.12027 -0.00005 0.00024 -0.00040 -0.00015 2.12012 A59 2.08681 0.00006 -0.00045 0.00050 0.00005 2.08686 A60 2.07610 -0.00000 0.00021 -0.00011 0.00010 2.07620 A61 2.08195 0.00009 -0.00034 0.00022 -0.00012 2.08183 A62 2.08694 -0.00011 0.00094 -0.00079 0.00015 2.08708 A63 2.11430 0.00003 -0.00060 0.00057 -0.00003 2.11427 A64 2.08944 -0.00009 -0.00001 0.00012 0.00011 2.08955 A65 2.17663 0.00013 -0.00022 0.00055 0.00033 2.17695 A66 2.01712 -0.00004 0.00023 -0.00067 -0.00044 2.01668 A67 2.09779 0.00006 0.00022 -0.00019 0.00003 2.09783 A68 2.06712 -0.00003 -0.00210 0.00096 -0.00115 2.06597 A69 2.11826 -0.00002 0.00188 -0.00077 0.00111 2.11938 A70 2.10707 -0.00004 -0.00032 0.00002 -0.00030 2.10677 A71 2.08829 -0.00010 -0.00173 0.00037 -0.00137 2.08692 A72 2.08767 0.00014 0.00204 -0.00039 0.00165 2.08931 A73 2.06545 -0.00003 0.00066 -0.00065 0.00001 2.06546 A74 1.94680 0.00004 -0.00191 0.00172 -0.00020 1.94660 A75 1.94685 -0.00002 -0.00072 0.00068 -0.00004 1.94681 A76 1.84776 0.00007 0.00037 -0.00052 -0.00016 1.84761 A77 1.90538 0.00002 0.00020 -0.00020 0.00000 1.90538 A78 1.90751 -0.00004 0.00144 -0.00096 0.00048 1.90799 A79 1.90834 -0.00006 0.00073 -0.00080 -0.00007 1.90827 D1 0.69698 0.00004 0.00545 -0.00349 0.00196 0.69894 D2 2.81339 -0.00004 0.00312 -0.00254 0.00057 2.81395 D3 -1.32072 0.00008 0.00173 -0.00109 0.00064 -1.32008 D4 -0.75475 0.00002 -0.00119 0.00275 0.00158 -0.75317 D5 -2.91974 -0.00002 0.00147 -0.00038 0.00109 -2.91864 D6 1.28382 0.00007 -0.00144 0.00287 0.00144 1.28527 D7 -2.96461 -0.00011 -0.00058 0.00186 0.00127 -2.96334 D8 1.15359 -0.00016 0.00208 -0.00128 0.00078 1.15437 D9 -0.92604 -0.00006 -0.00083 0.00198 0.00113 -0.92490 D10 1.25692 0.00002 -0.00534 0.00782 0.00247 1.25939 D11 -0.90806 -0.00003 -0.00268 0.00468 0.00198 -0.90608 D12 -2.98769 0.00007 -0.00559 0.00794 0.00233 -2.98536 D13 -3.11065 -0.00009 0.00997 -0.01007 -0.00008 -3.11073 D14 1.12120 0.00010 0.01513 -0.01138 0.00377 1.12497 D15 -1.02824 -0.00011 0.01130 -0.01036 0.00095 -1.02730 D16 -1.07885 -0.00004 0.00487 -0.00493 -0.00005 -1.07890 D17 -3.13019 0.00015 0.01003 -0.00624 0.00380 -3.12639 D18 1.00356 -0.00007 0.00620 -0.00522 0.00097 1.00453 D19 1.00739 -0.00020 0.01346 -0.01391 -0.00045 1.00695 D20 -1.04394 -0.00002 0.01862 -0.01522 0.00341 -1.04054 D21 3.08980 -0.00023 0.01479 -0.01420 0.00058 3.09038 D22 -0.38623 -0.00008 -0.00736 0.00250 -0.00486 -0.39109 D23 -2.53885 0.00011 -0.00452 0.00106 -0.00347 -2.54232 D24 1.61361 0.00001 -0.00877 0.00398 -0.00478 1.60883 D25 -0.10578 0.00016 0.00524 0.00125 0.00646 -0.09932 D26 2.01908 0.00015 0.00448 0.00222 0.00670 2.02578 D27 -2.14636 -0.00001 0.00898 -0.00292 0.00606 -2.14029 D28 -2.35886 -0.00020 -0.02068 -0.00832 -0.02901 -2.38787 D29 0.80822 -0.00016 -0.01650 -0.00860 -0.02512 0.78310 D30 1.83788 -0.00024 -0.01637 -0.01271 -0.02907 1.80880 D31 -1.27823 -0.00020 -0.01220 -0.01298 -0.02518 -1.30340 D32 -0.23676 -0.00004 -0.01981 -0.00806 -0.02786 -0.26462 D33 2.93033 0.00000 -0.01563 -0.00833 -0.02397 2.90636 D34 0.52174 -0.00012 -0.00106 -0.00405 -0.00513 0.51660 D35 2.58244 0.00006 -0.00150 -0.00106 -0.00260 2.57984 D36 -1.52653 -0.00003 -0.00504 0.00028 -0.00476 -1.53129 D37 -1.01367 0.00010 -0.00620 0.00514 -0.00105 -1.01472 D38 0.99568 0.00004 -0.00502 0.00163 -0.00339 0.99229 D39 -3.10040 0.00017 -0.01029 0.00841 -0.00189 -3.10229 D40 -3.00566 -0.00006 -0.00666 0.00361 -0.00304 -3.00869 D41 -0.99631 -0.00012 -0.00549 0.00010 -0.00537 -1.00168 D42 1.19079 0.00001 -0.01076 0.00688 -0.00388 1.18692 D43 1.09036 -0.00004 -0.00165 0.00042 -0.00124 1.08912 D44 3.09971 -0.00010 -0.00048 -0.00309 -0.00357 3.09613 D45 -0.99637 0.00003 -0.00575 0.00369 -0.00208 -0.99845 D46 0.94878 -0.00005 0.00297 -0.00347 -0.00051 0.94827 D47 -1.21581 0.00005 -0.00786 0.00845 0.00058 -1.21523 D48 2.95740 -0.00014 -0.00127 0.00006 -0.00121 2.95620 D49 -1.08495 0.00013 -0.00265 0.00269 0.00004 -1.08491 D50 3.03365 0.00022 -0.01348 0.01461 0.00112 3.03478 D51 0.92368 0.00003 -0.00689 0.00622 -0.00066 0.92302 D52 3.10742 -0.00004 0.00023 -0.00169 -0.00147 3.10595 D53 0.94284 0.00006 -0.01060 0.01022 -0.00038 0.94246 D54 -1.16713 -0.00014 -0.00401 0.00184 -0.00217 -1.16930 D55 -1.07013 0.00026 0.01003 0.00691 0.01691 -1.05323 D56 -3.12821 0.00029 0.01035 0.00741 0.01777 -3.11044 D57 1.10325 0.00022 0.01025 0.00784 0.01812 1.12137 D58 -1.02574 -0.00003 0.00197 -0.00306 -0.00108 -1.02683 D59 1.09619 -0.00006 0.01230 -0.01415 -0.00185 1.09433 D60 -3.09678 0.00004 0.00701 -0.00767 -0.00066 -3.09744 D61 -2.90653 -0.00004 0.01029 -0.01024 0.00008 -2.90644 D62 1.21380 -0.00005 0.00434 -0.00273 0.00157 1.21537 D63 -0.80584 0.00001 0.00600 -0.00481 0.00120 -0.80463 D64 1.03380 0.00015 -0.00586 0.00786 0.00200 1.03580 D65 -3.13544 -0.00012 -0.00355 0.00348 -0.00007 -3.13550 D66 -1.04917 0.00016 -0.01090 0.01188 0.00098 -1.04819 D67 -1.18257 -0.00034 -0.01436 -0.00264 -0.01700 -1.19956 D68 0.98565 -0.00006 -0.01140 -0.00428 -0.01568 0.96997 D69 3.04204 -0.00006 -0.01442 -0.00149 -0.01593 3.02610 D70 3.09043 -0.00032 -0.01369 -0.00117 -0.01483 3.07560 D71 -1.02454 -0.00004 -0.01073 -0.00281 -0.01351 -1.03805 D72 1.03184 -0.00005 -0.01375 -0.00002 -0.01377 1.01808 D73 0.98448 -0.00035 -0.00712 -0.00787 -0.01500 0.96948 D74 -3.13049 -0.00007 -0.00416 -0.00951 -0.01368 3.13902 D75 -1.07410 -0.00007 -0.00719 -0.00672 -0.01394 -1.08804 D76 0.94888 -0.00026 0.00119 -0.00796 -0.00677 0.94211 D77 -1.19159 0.00002 -0.00416 -0.00247 -0.00657 -1.19816 D78 3.03719 -0.00039 0.00526 -0.01218 -0.00698 3.03021 D79 -1.08599 0.00004 0.00205 0.00018 0.00223 -1.08376 D80 1.03730 0.00002 0.00152 0.00053 0.00205 1.03935 D81 3.10882 0.00003 0.00210 0.00014 0.00223 3.11106 D82 -3.11134 0.00007 0.00390 0.00045 0.00435 -3.10699 D83 0.02748 0.00007 0.00444 0.00021 0.00465 0.03213 D84 0.00550 0.00003 -0.00016 0.00071 0.00055 0.00606 D85 -3.13887 0.00003 0.00039 0.00047 0.00085 -3.13801 D86 3.11218 -0.00006 -0.00415 0.00000 -0.00415 3.10803 D87 -0.04834 -0.00009 -0.00548 -0.00005 -0.00553 -0.05386 D88 -0.00425 -0.00002 -0.00003 -0.00026 -0.00030 -0.00454 D89 3.11842 -0.00004 -0.00136 -0.00032 -0.00167 3.11675 D90 -0.00249 -0.00002 0.00056 -0.00071 -0.00015 -0.00264 D91 3.14125 0.00000 0.00103 -0.00048 0.00056 -3.14138 D92 -3.14133 -0.00002 0.00002 -0.00047 -0.00045 3.14141 D93 0.00242 -0.00000 0.00049 -0.00024 0.00026 0.00267 D94 -0.00183 -0.00001 -0.00077 0.00026 -0.00052 -0.00235 D95 -3.14097 0.00001 0.00113 -0.00036 0.00077 -3.14020 D96 3.13758 -0.00003 -0.00125 0.00002 -0.00123 3.13634 D97 -0.00156 -0.00001 0.00065 -0.00059 0.00006 -0.00150 D98 0.00304 0.00002 0.00060 0.00018 0.00077 0.00382 D99 -3.13321 0.00002 0.00096 -0.00018 0.00078 -3.13243 D100 -3.14079 0.00001 -0.00114 0.00074 -0.00040 -3.14119 D101 0.00614 0.00000 -0.00077 0.00038 -0.00039 0.00575 D102 0.02605 -0.00013 -0.00863 -0.00061 -0.00925 0.01681 D103 -3.11317 -0.00012 -0.00680 -0.00120 -0.00800 -3.12118 D104 0.00003 -0.00001 -0.00019 -0.00017 -0.00036 -0.00033 D105 -3.12264 0.00002 0.00116 -0.00012 0.00105 -3.12159 D106 3.13613 -0.00000 -0.00058 0.00020 -0.00038 3.13575 D107 0.01345 0.00003 0.00078 0.00025 0.00103 0.01449 D108 -1.09387 0.00010 0.00604 0.00219 0.00823 -1.08564 D109 1.04196 0.00013 0.00441 0.00365 0.00806 1.05002 D110 3.11616 0.00009 0.00512 0.00274 0.00785 3.12401 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.102958 0.001800 NO RMS Displacement 0.022044 0.001200 NO Predicted change in Energy=-5.738733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082954 -0.033096 0.037945 2 8 0 -0.072215 -0.027534 1.464517 3 6 0 1.322276 -0.010206 1.812200 4 8 0 2.044361 -0.536250 0.668192 5 6 0 1.058592 -0.973465 -0.265952 6 6 0 1.404103 -0.860900 -1.739249 7 6 0 0.094852 -1.215082 -2.502598 8 8 0 -1.006667 -0.407367 -2.079651 9 6 0 -1.347680 -0.480091 -0.677786 10 6 0 -2.542360 0.438549 -0.432972 11 8 0 -2.985100 0.348978 0.910526 12 1 0 -2.220990 0.520882 1.487387 13 1 0 -2.272921 1.469874 -0.715371 14 1 0 -3.381384 0.130575 -1.064659 15 1 0 -1.617297 -1.504935 -0.393647 16 8 0 -0.151124 -2.576962 -2.324056 17 6 0 -1.137003 -3.104966 -3.203066 18 1 0 -2.113315 -2.629520 -3.048448 19 1 0 -0.837285 -2.971406 -4.252932 20 1 0 -1.209483 -4.172200 -2.982908 21 1 0 0.206187 -0.974523 -3.568575 22 1 0 1.646898 0.186819 -1.978515 23 8 0 2.429776 -1.728051 -2.175937 24 1 0 3.223284 -1.503256 -1.663889 25 1 0 0.773884 -2.013045 -0.053209 26 6 0 1.563329 -0.796359 3.070524 27 6 0 2.414194 -0.291926 4.052590 28 6 0 2.694004 -1.013684 5.217140 29 6 0 2.104375 -2.269076 5.402523 30 6 0 1.239629 -2.785036 4.420883 31 6 0 0.975235 -2.056237 3.272141 32 1 0 0.291843 -2.453808 2.528059 33 1 0 0.787440 -3.757283 4.591172 34 8 0 2.297593 -3.064413 6.492412 35 6 0 3.139912 -2.590249 7.531760 36 1 0 4.168039 -2.434530 7.178016 37 1 0 2.760964 -1.653761 7.962355 38 1 0 3.135419 -3.367980 8.297565 39 1 0 3.360179 -0.591912 5.961036 40 1 0 2.875461 0.683909 3.913891 41 1 0 1.660012 1.028726 1.935993 42 1 0 0.161370 0.978371 -0.329932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426623 0.000000 3 C 2.263444 1.437285 0.000000 4 O 2.275048 2.317935 1.451511 0.000000 5 C 1.509892 2.273331 2.305670 1.426717 0.000000 6 C 2.460694 3.624656 3.652830 2.512190 1.517449 7 C 2.807679 4.144416 4.644973 3.783557 2.447398 8 O 2.340415 3.684916 4.552826 4.108044 2.806291 9 C 1.520397 2.533986 3.680963 3.649760 2.490616 10 C 2.548115 3.149494 4.491948 4.816721 3.871503 11 O 3.054477 2.988907 4.415373 5.112517 4.414113 12 H 2.641774 2.217773 3.597540 4.470104 4.007858 13 H 2.760863 3.440530 4.637316 4.957591 4.155823 14 H 3.481691 4.168013 5.515484 5.734644 4.644376 15 H 2.169514 2.832449 3.967502 3.933649 2.731144 16 O 3.472024 4.567176 5.086035 4.235351 2.875831 17 C 4.588198 5.691283 6.385804 5.630809 4.241529 18 H 4.515486 5.594934 6.503076 5.956631 4.532747 19 H 5.254932 6.476183 7.086483 6.200913 4.845836 20 H 5.246599 6.184758 6.835573 6.094108 4.770526 21 H 3.738566 5.128968 5.579275 4.639090 3.410852 22 H 2.665870 3.854318 3.809688 2.772339 2.150637 23 O 3.753393 4.733352 4.481382 3.107732 2.469329 24 H 3.998602 4.777551 4.233938 2.786317 2.630741 25 H 2.159323 2.638490 2.791388 2.077366 1.098655 26 C 3.534028 2.417717 1.503171 2.463788 3.379083 27 C 4.734988 3.598646 2.508186 3.413301 4.577331 28 C 5.957945 4.765148 3.805551 4.619838 5.721930 29 C 6.209888 5.026922 4.313304 5.041843 5.907950 30 C 5.341586 4.250276 3.809427 4.448294 5.028020 31 C 3.958900 2.912094 2.537343 3.199054 3.701006 32 H 3.492991 2.674036 2.746896 3.194911 3.253585 33 H 5.946346 4.942268 4.695670 5.229214 5.604893 34 O 7.517714 6.333905 5.673077 6.354311 7.182107 35 C 8.548869 7.327804 6.532518 7.247601 8.231051 36 H 8.649765 7.511155 6.539701 7.105722 8.198538 37 H 8.573838 7.272786 6.526522 7.413985 8.430060 38 H 9.471044 8.254576 7.524764 8.210751 9.131305 39 H 6.873896 5.684939 4.658784 5.454235 6.649682 40 H 4.928415 3.897997 2.703939 3.565681 4.849639 41 H 2.787110 2.082927 1.099441 2.050413 3.036287 42 H 1.103673 2.070375 2.629395 2.614571 2.149132 6 7 8 9 10 6 C 0.000000 7 C 1.556369 0.000000 8 O 2.476566 1.429906 0.000000 9 C 2.973890 2.439476 1.444578 0.000000 10 C 4.355398 3.738012 2.405302 1.526792 0.000000 11 O 5.267846 4.856109 3.664343 2.427187 1.417401 12 H 5.045968 4.929165 3.880720 2.540196 1.948804 13 H 4.472286 4.001190 2.643614 2.158668 1.102714 14 H 4.933455 3.995332 2.637967 2.158365 1.094458 15 H 3.369612 2.731875 2.102411 1.097148 2.152770 16 O 2.388639 1.395385 2.344959 2.922125 4.288067 17 C 3.692670 2.362157 2.925079 3.648478 4.712213 18 H 4.149006 2.678542 2.664808 3.290332 4.054362 19 H 3.974501 2.649005 3.365433 4.387348 5.396960 20 H 4.397980 3.267497 3.876980 4.354808 5.434864 21 H 2.189600 1.098440 2.002392 3.318979 4.402646 22 H 1.101777 2.156116 2.721157 3.332291 4.472355 23 O 1.412322 2.412823 3.682746 4.251003 5.696861 24 H 1.930731 3.251702 4.389342 4.786750 6.207126 25 H 2.137134 2.664082 3.139273 2.690925 4.141498 26 C 4.812841 5.778533 5.768926 4.756451 5.536801 27 C 5.906726 7.014418 7.022820 6.046781 6.724677 28 C 7.076618 8.148036 8.204008 7.167292 7.839149 29 C 7.312882 8.224355 8.314294 7.217154 7.935766 30 C 6.455739 7.190956 7.277094 6.164687 6.946571 31 C 5.169796 5.901714 5.940404 4.845833 5.685534 32 H 4.688752 5.184666 5.206251 4.106219 5.016587 33 H 6.988815 7.567301 7.677281 6.562061 7.344018 34 O 8.568199 9.443638 9.563383 8.448578 9.146411 35 C 9.589332 10.576002 10.692910 9.591032 10.242011 36 H 9.467485 10.573182 10.797749 9.795744 10.545671 37 H 9.828063 10.808137 10.797705 9.639009 10.148129 38 H 10.489067 11.424689 11.558924 10.440067 11.088241 39 H 7.949401 9.093063 9.151834 8.139435 8.762714 40 H 6.042295 7.246329 7.223874 6.346126 6.950411 41 H 4.140480 5.213970 5.029805 4.260819 4.860065 42 H 2.629349 3.088064 2.519146 2.127286 2.759018 11 12 13 14 15 11 O 0.000000 12 H 0.972720 0.000000 13 H 2.099320 2.399047 0.000000 14 H 2.026351 2.830512 1.773250 0.000000 15 H 2.647403 2.829606 3.063142 2.497429 0.000000 16 O 5.201448 5.329923 4.844252 4.399025 2.650544 17 C 5.680390 6.026786 5.329925 4.480933 3.268580 18 H 5.030401 5.523625 4.719509 3.627884 2.925525 19 H 6.503796 6.860174 5.856652 5.124433 4.201552 20 H 6.225166 6.559855 6.172976 5.187553 3.739637 21 H 5.656705 5.804324 4.501314 4.512372 3.699540 22 H 5.461525 5.204290 4.313554 5.110961 4.003600 23 O 6.569717 6.333030 5.871571 6.201533 4.427769 24 H 6.971543 6.608161 6.320400 6.830090 5.004472 25 H 4.542895 4.214676 4.674634 4.783764 2.468162 26 C 5.163874 4.308424 5.846848 6.512230 4.755938 27 C 6.279785 5.359650 6.914220 7.742963 6.123181 28 C 7.256445 6.357918 8.126075 8.813664 7.092925 29 C 7.275645 6.466911 8.400542 8.813418 6.930393 30 C 6.324000 5.613410 7.538127 7.742462 5.742855 31 C 5.200629 4.476913 6.235722 6.524578 4.523623 32 H 4.605473 4.030646 5.700275 5.751457 3.616842 33 H 6.681362 6.081680 8.052849 8.030129 5.975304 34 O 8.409253 7.636898 9.664444 9.978380 8.073175 35 C 9.486600 8.657532 10.667639 11.127831 9.307042 36 H 9.909427 9.051928 10.910357 11.468010 9.574150 37 H 9.314317 8.454238 10.507141 11.063421 9.434728 38 H 10.288093 9.496993 11.570997 11.931464 10.079505 39 H 8.164281 7.238874 8.975366 9.763763 8.123477 40 H 6.593827 5.646974 6.968045 8.015002 6.597788 41 H 4.805279 3.939712 4.763644 5.935172 4.752622 42 H 3.440224 3.031102 2.513147 3.716139 3.055245 16 17 18 19 20 16 O 0.000000 17 C 1.422464 0.000000 18 H 2.092295 1.096877 0.000000 19 H 2.084938 1.099949 1.787714 0.000000 20 H 2.024597 1.092113 1.789153 1.787008 0.000000 21 H 2.060172 2.544905 2.896487 2.354723 3.545739 22 H 3.315233 4.481683 4.818270 4.617199 5.307426 23 O 2.720962 3.958889 4.713130 4.066144 4.457496 24 H 3.602123 4.893530 5.627145 5.034563 5.339709 25 H 2.516026 3.842575 4.205641 4.599130 4.144736 26 C 5.933919 7.209674 7.370211 8.007921 7.465174 27 C 7.243194 8.553873 8.739991 9.313079 8.813955 28 C 8.210251 9.484194 9.697484 10.294899 9.615311 29 C 8.054942 9.233710 9.451865 10.118026 9.215150 30 C 6.889970 7.992204 8.188854 8.920951 7.920763 31 C 5.732125 6.891277 7.058162 7.794196 6.955281 32 H 4.873849 5.942340 6.075615 6.893815 5.964697 33 H 7.077742 8.054759 8.249244 9.026379 7.843886 34 O 9.163183 10.285932 10.520136 11.193682 10.164077 35 C 10.390775 11.566911 11.812652 12.443567 11.488170 36 H 10.438621 11.677321 12.003083 12.490319 11.626763 37 H 10.730461 11.914981 12.080914 12.802219 11.912420 38 H 11.146564 12.271401 12.523040 13.170217 12.115032 39 H 9.214793 10.512890 10.736936 11.296275 10.662758 40 H 7.661950 9.005916 9.183729 9.687250 9.372001 41 H 5.867641 7.163842 7.243302 7.780767 7.712277 42 H 4.088346 5.158906 5.057806 5.655792 5.953646 21 22 23 24 25 21 H 0.000000 22 H 2.439806 0.000000 23 O 2.729761 2.078125 0.000000 24 H 3.606974 2.332453 0.970763 0.000000 25 H 3.709259 3.050960 2.707244 2.975522 0.000000 26 C 6.778733 5.144553 5.398531 5.066540 3.444018 27 C 7.963880 6.098539 6.391967 5.899160 4.744518 28 C 9.131240 7.369877 7.432208 6.918698 5.697557 29 C 9.260647 7.792332 7.604712 7.195319 5.621456 30 C 8.256960 7.067537 6.786140 6.527043 4.564032 31 C 6.968281 5.749072 5.648447 5.451964 3.331721 32 H 6.274119 5.396138 5.217764 5.202819 2.662627 33 H 8.640780 7.710733 7.253193 7.080944 4.961132 34 O 10.486423 9.096731 8.771750 8.355798 6.802368 35 C 11.594600 10.019308 9.771748 9.260047 7.966368 36 H 11.546302 9.852395 9.540288 8.940868 7.999284 37 H 11.830071 10.171026 10.143972 9.638515 8.266005 38 H 12.454489 10.974976 10.624572 10.134864 8.783400 39 H 10.045274 8.159548 8.268421 7.680415 6.699230 40 H 8.115585 6.039613 6.565226 6.001359 5.237182 41 H 6.035469 4.004042 5.010022 4.670536 3.740924 42 H 3.782144 2.356093 3.984736 4.160918 3.065994 26 27 28 29 30 26 C 0.000000 27 C 1.393872 0.000000 28 C 2.435901 1.398358 0.000000 29 C 2.810666 2.414007 1.399299 0.000000 30 C 2.425507 2.780439 2.426297 1.406278 0.000000 31 C 1.404919 2.406761 2.797160 2.420492 1.385878 32 H 2.158259 3.391505 3.882717 3.403225 2.142613 33 H 3.417813 3.865890 3.399141 2.146479 1.085697 34 O 4.170435 3.694998 2.447233 1.362993 2.342770 35 C 5.060265 4.232444 2.835817 2.389381 3.650558 36 H 5.132212 4.175525 2.834893 2.727353 4.037353 37 H 5.108764 4.154649 2.819643 2.713385 4.016997 38 H 6.033792 5.291699 3.902124 3.263726 4.354596 39 H 3.409623 2.151057 1.084003 2.168377 3.417396 40 H 2.150385 1.088237 2.147838 3.395692 3.868665 41 H 2.151150 2.606319 4.000813 4.805184 4.571234 42 H 4.083902 5.088749 6.415023 6.868932 6.155982 31 32 33 34 35 31 C 0.000000 32 H 1.085701 0.000000 33 H 2.160710 2.490200 0.000000 34 O 3.624250 4.484636 2.524945 0.000000 35 C 4.807842 5.759092 3.942481 1.419358 0.000000 36 H 5.058948 6.053707 4.457565 2.089347 1.098375 37 H 5.034771 6.022309 4.436719 2.089350 1.098191 38 H 5.625117 6.496832 4.404760 2.013127 1.091486 39 H 3.881025 4.966556 4.302916 2.743120 2.551283 40 H 3.395748 4.294286 4.954063 4.586133 4.886617 41 H 3.430920 3.788202 5.542314 6.158023 6.826397 42 H 4.779765 4.468220 6.858254 8.212912 9.133070 36 37 38 39 40 36 H 0.000000 37 H 1.790153 0.000000 38 H 1.786343 1.786372 0.000000 39 H 2.351365 2.343472 3.635441 0.000000 40 H 4.695735 4.676310 5.975113 2.460381 0.000000 41 H 6.764847 6.687666 7.872575 4.660259 2.346976 42 H 9.169001 9.080090 10.107889 7.230107 5.046091 41 42 41 H 0.000000 42 H 2.717145 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 -1.490195 0.716300 -0.748039 2 8 0 -0.164618 1.230243 -0.629873 3 6 0 0.657730 0.256306 -1.293936 4 8 0 -0.086867 -0.989670 -1.292260 5 6 0 -1.261083 -0.757914 -0.515712 6 6 0 -2.514296 -1.514965 -0.914438 7 6 0 -3.655455 -0.923486 -0.036831 8 8 0 -3.745717 0.497998 -0.162800 9 6 0 -2.561329 1.244749 0.192716 10 6 0 -2.862021 2.729164 -0.000134 11 8 0 -1.766559 3.527387 0.414389 12 1 0 -0.975101 3.213182 -0.055775 13 1 0 -3.136386 2.911692 -1.052458 14 1 0 -3.716803 3.017042 0.619796 15 1 0 -2.286104 1.066138 1.239656 16 8 0 -3.433787 -1.322677 1.281732 17 6 0 -4.547292 -1.114734 2.142121 18 1 0 -4.805899 -0.051588 2.219462 19 1 0 -5.426736 -1.670913 1.785568 20 1 0 -4.255912 -1.493977 3.123948 21 1 0 -4.629007 -1.283873 -0.395842 22 1 0 -2.760013 -1.287588 -1.964122 23 8 0 -2.457754 -2.909935 -0.701097 24 1 0 -1.721412 -3.245509 -1.237353 25 1 0 -1.055901 -0.957678 0.544966 26 6 0 1.994378 0.142175 -0.615800 27 6 0 3.157315 0.067735 -1.380597 28 6 0 4.414150 -0.080186 -0.785711 29 6 0 4.507153 -0.151988 0.608647 30 6 0 3.340839 -0.071938 1.390261 31 6 0 2.103457 0.072894 0.783163 32 1 0 1.210033 0.152636 1.394865 33 1 0 3.439234 -0.121351 2.470361 34 8 0 5.671436 -0.293898 1.302951 35 6 0 6.887610 -0.355336 0.573756 36 1 0 6.913228 -1.226429 -0.094801 37 1 0 7.050828 0.556680 -0.015828 38 1 0 7.678463 -0.449563 1.320089 39 1 0 5.298634 -0.134577 -1.410045 40 1 0 3.091088 0.123178 -2.465400 41 1 0 0.783641 0.536206 -2.349669 42 1 0 -1.850720 0.878035 -1.778552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5279451 0.1310516 0.1211106 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 1922.1576814655 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-13362/513769/Gau-27685.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.004811 0.000091 -0.000819 Ang= 0.56 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) = -1110.12388497 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 -0.000789647 0.000202237 -0.000446548 2 8 0.000317113 -0.000181450 0.000111628 3 6 -0.000664743 0.000380155 0.000270084 4 8 0.000545647 -0.000111467 -0.000015497 5 6 0.000331794 0.000193461 -0.000013871 6 6 -0.000747793 0.000142093 -0.000098507 7 6 0.000726918 0.000064931 0.000167051 8 8 -0.000105601 0.000012271 0.000088341 9 6 -0.000196124 0.000087353 -0.000084611 10 6 -0.000485833 0.000510855 0.000043639 11 8 0.000356019 -0.000187068 0.000109102 12 1 -0.000117087 -0.000155678 -0.000122657 13 1 0.000064995 -0.000135984 -0.000111084 14 1 0.000345113 0.000014914 0.000052370 15 1 0.000386508 0.000159232 -0.000075445 16 8 -0.000052448 -0.000264346 -0.000030731 17 6 -0.000105777 0.000028790 0.000066408 18 1 0.000164105 -0.000136876 -0.000055617 19 1 -0.000040706 -0.000060437 0.000145237 20 1 -0.000090508 0.000072671 -0.000092945 21 1 -0.000068353 0.000099187 0.000298708 22 1 -0.000197011 -0.000082102 0.000266732 23 8 0.000512071 -0.000090998 -0.000485537 24 1 -0.000287267 -0.000266338 0.000152503 25 1 0.000000833 0.000338588 -0.000096972 26 6 0.000066933 -0.000394575 0.000354726 27 6 0.000112226 -0.000175324 -0.000008754 28 6 -0.000289788 -0.000221908 -0.000336691 29 6 -0.000024670 0.000059961 -0.000419202 30 6 0.000380991 0.000305105 0.000335152 31 6 0.000004660 0.000213663 0.000025200 32 1 0.000137321 0.000122706 0.000168652 33 1 0.000024369 0.000161671 -0.000109793 34 8 -0.000201056 0.000139005 0.000138083 35 6 0.000167805 0.000051614 -0.000201095 36 1 -0.000204053 -0.000027348 0.000110763 37 1 0.000017488 -0.000194146 -0.000006615 38 1 0.000084187 0.000080509 -0.000022768 39 1 -0.000101516 0.000018287 -0.000150845 40 1 -0.000114316 -0.000189569 0.000092129 41 1 0.000019863 -0.000109529 -0.000005435 42 1 0.000117341 -0.000474118 -0.000005290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789647 RMS 0.000243645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683553 RMS 0.000155899 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 2 3 4 5 6 DE= -5.67D-05 DEPred=-5.74D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 1.4270D+00 2.7352D-01 Trust test= 9.88D-01 RLast= 9.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00495 0.00640 0.01101 0.01133 Eigenvalues --- 0.01322 0.01361 0.01468 0.01482 0.01512 Eigenvalues --- 0.01637 0.01900 0.01982 0.02646 0.02785 Eigenvalues --- 0.02806 0.02819 0.02830 0.02840 0.02847 Eigenvalues --- 0.02855 0.03013 0.03137 0.04327 0.04511 Eigenvalues --- 0.04786 0.05093 0.05157 0.05222 0.05447 Eigenvalues --- 0.05755 0.05841 0.06418 0.06520 0.06788 Eigenvalues --- 0.07198 0.07359 0.07591 0.08124 0.09060 Eigenvalues --- 0.09810 0.10057 0.10106 0.10395 0.10611 Eigenvalues --- 0.10669 0.11651 0.13464 0.14473 0.14994 Eigenvalues --- 0.15846 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16074 Eigenvalues --- 0.16088 0.16409 0.16626 0.17159 0.18029 Eigenvalues --- 0.19303 0.19931 0.21870 0.22026 0.22882 Eigenvalues --- 0.23464 0.23779 0.23913 0.24966 0.24993 Eigenvalues --- 0.25036 0.25239 0.26526 0.28374 0.29308 Eigenvalues --- 0.30505 0.31050 0.31119 0.31527 0.31581 Eigenvalues --- 0.31651 0.31743 0.31805 0.31935 0.31958 Eigenvalues --- 0.31967 0.31994 0.32022 0.32054 0.32059 Eigenvalues --- 0.32811 0.33265 0.33350 0.33482 0.33765 Eigenvalues --- 0.36136 0.36822 0.37012 0.38073 0.41905 Eigenvalues --- 0.42670 0.42984 0.43188 0.43703 0.44350 Eigenvalues --- 0.45845 0.49828 0.50311 0.50451 0.55784 Eigenvalues --- 0.56420 0.56702 0.57784 0.59197 0.59434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-7.94376432D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.41956 -1.04148 -0.42094 0.04286 Iteration 1 RMS(Cart)= 0.03883541 RMS(Int)= 0.00053697 Iteration 2 RMS(Cart)= 0.00097155 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69593 0.00019 -0.00062 0.00066 0.00004 2.69597 R2 2.85328 0.00008 -0.00231 0.00135 -0.00095 2.85233 R3 2.87313 -0.00035 -0.00065 0.00012 -0.00054 2.87260 R4 2.08564 -0.00041 0.00051 -0.00136 -0.00084 2.08480 R5 2.71608 -0.00020 -0.00312 0.00079 -0.00233 2.71374 R6 2.74296 0.00032 0.00257 -0.00011 0.00246 2.74541 R7 2.84058 0.00001 -0.00067 0.00063 -0.00004 2.84054 R8 2.07764 -0.00010 0.00073 -0.00060 0.00013 2.07778 R9 2.69610 0.00020 -0.00070 0.00096 0.00026 2.69636 R10 2.86756 -0.00023 0.00037 -0.00062 -0.00026 2.86731 R11 2.07616 -0.00034 0.00058 -0.00107 -0.00049 2.07567 R12 2.94111 -0.00053 0.00225 -0.00216 0.00009 2.94120 R13 2.08206 -0.00018 0.00061 -0.00059 0.00002 2.08208 R14 2.66890 0.00049 -0.00416 0.00275 -0.00141 2.66750 R15 2.70213 0.00008 -0.00048 0.00086 0.00037 2.70251 R16 2.63690 0.00038 -0.00272 0.00235 -0.00037 2.63653 R17 2.07575 -0.00028 0.00090 -0.00123 -0.00033 2.07542 R18 2.72986 -0.00028 0.00014 -0.00065 -0.00051 2.72935 R19 2.88522 -0.00010 -0.00183 0.00144 -0.00040 2.88482 R20 2.07331 -0.00026 0.00055 -0.00108 -0.00053 2.07278 R21 2.67850 -0.00007 -0.00082 0.00072 -0.00009 2.67841 R22 2.08383 -0.00008 0.00044 -0.00046 -0.00002 2.08381 R23 2.06823 -0.00030 0.00024 -0.00082 -0.00058 2.06764 R24 1.83817 -0.00019 -0.00051 0.00007 -0.00044 1.83773 R25 2.68807 0.00005 0.00036 0.00008 0.00044 2.68851 R26 2.07280 -0.00021 0.00036 -0.00076 -0.00040 2.07240 R27 2.07860 -0.00016 0.00019 -0.00054 -0.00035 2.07825 R28 2.06380 -0.00008 0.00001 -0.00020 -0.00019 2.06361 R29 1.83448 -0.00022 -0.00013 -0.00016 -0.00029 1.83419 R30 2.63404 -0.00043 -0.00087 -0.00023 -0.00109 2.63294 R31 2.65491 -0.00054 0.00159 -0.00139 0.00020 2.65511 R32 2.64251 -0.00051 0.00103 -0.00115 -0.00012 2.64239 R33 2.05647 -0.00023 0.00039 -0.00076 -0.00037 2.05610 R34 2.64429 -0.00044 -0.00040 -0.00050 -0.00091 2.64339 R35 2.04847 -0.00016 0.00022 -0.00047 -0.00025 2.04822 R36 2.65748 -0.00064 0.00187 -0.00175 0.00011 2.65760 R37 2.57568 -0.00003 -0.00008 0.00000 -0.00008 2.57560 R38 2.61893 -0.00027 -0.00141 0.00031 -0.00110 2.61783 R39 2.05167 -0.00017 0.00039 -0.00060 -0.00021 2.05146 R40 2.05168 -0.00025 0.00013 -0.00070 -0.00057 2.05111 R41 2.68220 -0.00008 0.00038 -0.00032 0.00006 2.68226 R42 2.07563 -0.00023 0.00022 -0.00074 -0.00052 2.07511 R43 2.07528 -0.00017 0.00039 -0.00062 -0.00023 2.07505 R44 2.06261 -0.00007 -0.00004 -0.00014 -0.00018 2.06243 A1 1.77011 -0.00011 0.00227 -0.00278 -0.00052 1.76960 A2 2.06934 0.00004 0.00037 0.00018 0.00055 2.06989 A3 1.90506 0.00006 0.00039 0.00040 0.00078 1.90584 A4 1.92949 0.00007 -0.00440 0.00335 -0.00104 1.92846 A5 1.91380 -0.00008 0.00227 -0.00242 -0.00016 1.91364 A6 1.87200 0.00000 -0.00056 0.00086 0.00030 1.87230 A7 1.82270 0.00013 -0.00323 0.00309 -0.00017 1.82253 A8 1.86255 0.00005 0.00169 -0.00132 0.00035 1.86290 A9 1.93027 0.00007 0.00137 0.00044 0.00181 1.93208 A10 1.91418 0.00007 -0.00017 0.00119 0.00102 1.91520 A11 1.97192 -0.00017 -0.00335 -0.00015 -0.00349 1.96843 A12 1.85291 -0.00003 -0.00040 -0.00056 -0.00097 1.85195 A13 1.92911 0.00001 0.00086 0.00036 0.00121 1.93032 A14 1.85812 -0.00016 -0.00083 -0.00043 -0.00129 1.85682 A15 1.77189 0.00012 0.00096 0.00082 0.00178 1.77366 A16 1.89796 -0.00007 0.00367 -0.00246 0.00121 1.89917 A17 1.93309 -0.00008 -0.00085 -0.00020 -0.00104 1.93205 A18 2.04389 0.00010 -0.00144 0.00164 0.00019 2.04409 A19 1.92009 -0.00003 -0.00068 0.00003 -0.00065 1.91944 A20 1.89357 -0.00004 -0.00143 0.00008 -0.00136 1.89222 A21 1.84188 0.00009 -0.00232 0.00167 -0.00065 1.84123 A22 1.90876 -0.00021 0.00213 -0.00361 -0.00149 1.90727 A23 2.00426 0.00011 -0.00228 0.00185 -0.00043 2.00383 A24 1.87053 0.00008 -0.00360 0.00241 -0.00120 1.86933 A25 1.89605 -0.00020 0.00366 -0.00222 0.00144 1.89749 A26 1.93551 0.00013 0.00205 0.00008 0.00214 1.93765 A27 1.95456 0.00002 -0.00206 0.00112 -0.00094 1.95362 A28 1.88351 0.00002 -0.00016 0.00149 0.00133 1.88484 A29 1.91864 -0.00002 0.00035 -0.00093 -0.00058 1.91806 A30 1.95807 0.00002 -0.00172 0.00212 0.00039 1.95846 A31 1.81462 -0.00013 0.00132 -0.00267 -0.00135 1.81328 A32 1.93454 0.00008 0.00240 -0.00136 0.00105 1.93559 A33 2.02690 -0.00004 0.00081 -0.00131 -0.00051 2.02639 A34 1.81900 0.00000 0.00062 -0.00033 0.00028 1.81928 A35 1.98070 -0.00018 -0.00140 0.00107 -0.00033 1.98036 A36 1.93599 -0.00008 0.00080 -0.00250 -0.00170 1.93428 A37 1.88602 0.00018 -0.00553 0.00520 -0.00033 1.88569 A38 1.93516 -0.00008 0.00248 -0.00290 -0.00042 1.93474 A39 1.90521 0.00016 0.00280 -0.00043 0.00239 1.90759 A40 1.93733 -0.00068 0.00097 -0.00183 -0.00087 1.93646 A41 1.90760 0.00003 -0.00220 0.00082 -0.00138 1.90623 A42 1.91559 0.00003 0.00070 -0.00124 -0.00054 1.91505 A43 1.95861 0.00039 0.00060 0.00098 0.00158 1.96019 A44 1.86485 0.00028 -0.00103 0.00189 0.00087 1.86572 A45 1.87830 -0.00002 0.00101 -0.00063 0.00039 1.87869 A46 1.88134 -0.00002 -0.00117 0.00146 0.00028 1.88162 A47 1.98819 0.00014 -0.00053 0.00114 0.00060 1.98880 A48 1.94862 0.00005 -0.00055 0.00049 -0.00007 1.94855 A49 1.93466 -0.00001 -0.00050 0.00018 -0.00032 1.93435 A50 1.85893 0.00016 -0.00036 0.00110 0.00074 1.85966 A51 1.90122 -0.00002 0.00060 -0.00040 0.00020 1.90142 A52 1.91356 -0.00010 0.00022 -0.00061 -0.00040 1.91316 A53 1.90620 -0.00008 0.00060 -0.00077 -0.00016 1.90604 A54 1.86330 -0.00006 -0.00063 0.00061 -0.00002 1.86328 A55 2.09257 -0.00001 0.00003 -0.00021 -0.00020 2.09237 A56 2.12000 0.00004 -0.00109 0.00070 -0.00040 2.11960 A57 2.07025 -0.00002 0.00089 -0.00045 0.00044 2.07069 A58 2.12012 -0.00004 -0.00037 -0.00001 -0.00038 2.11975 A59 2.08686 0.00007 0.00011 0.00037 0.00047 2.08733 A60 2.07620 -0.00003 0.00026 -0.00035 -0.00009 2.07611 A61 2.08183 0.00012 -0.00023 0.00053 0.00030 2.08213 A62 2.08708 -0.00015 0.00029 -0.00086 -0.00057 2.08651 A63 2.11427 0.00003 -0.00006 0.00032 0.00026 2.11453 A64 2.08955 -0.00010 0.00027 -0.00049 -0.00022 2.08933 A65 2.17695 0.00007 0.00059 -0.00005 0.00054 2.17749 A66 2.01668 0.00003 -0.00087 0.00054 -0.00033 2.01635 A67 2.09783 0.00005 0.00004 0.00018 0.00022 2.09805 A68 2.06597 0.00007 -0.00226 0.00139 -0.00088 2.06509 A69 2.11938 -0.00012 0.00223 -0.00157 0.00066 2.12004 A70 2.10677 -0.00001 -0.00061 0.00024 -0.00037 2.10640 A71 2.08692 -0.00002 -0.00261 0.00077 -0.00184 2.08508 A72 2.08931 0.00003 0.00318 -0.00100 0.00218 2.09149 A73 2.06546 -0.00006 -0.00014 -0.00019 -0.00033 2.06512 A74 1.94660 0.00005 -0.00026 0.00029 0.00003 1.94663 A75 1.94681 -0.00001 0.00011 -0.00014 -0.00002 1.94679 A76 1.84761 0.00010 -0.00066 0.00091 0.00025 1.84786 A77 1.90538 0.00001 0.00014 0.00006 0.00019 1.90557 A78 1.90799 -0.00008 0.00090 -0.00080 0.00010 1.90809 A79 1.90827 -0.00007 -0.00023 -0.00034 -0.00057 1.90770 D1 0.69894 -0.00001 0.00414 -0.00156 0.00257 0.70151 D2 2.81395 0.00002 0.00048 0.00069 0.00117 2.81512 D3 -1.32008 0.00011 0.00034 0.00236 0.00269 -1.31739 D4 -0.75317 0.00004 0.00234 -0.00103 0.00132 -0.75185 D5 -2.91864 -0.00010 0.00174 -0.00220 -0.00046 -2.91911 D6 1.28527 0.00004 0.00171 -0.00064 0.00107 1.28634 D7 -2.96334 0.00002 0.00282 -0.00130 0.00153 -2.96181 D8 1.15437 -0.00012 0.00222 -0.00247 -0.00025 1.15413 D9 -0.92490 0.00002 0.00220 -0.00092 0.00129 -0.92362 D10 1.25939 0.00002 0.00476 -0.00289 0.00188 1.26128 D11 -0.90608 -0.00012 0.00416 -0.00406 0.00011 -0.90598 D12 -2.98536 0.00002 0.00414 -0.00250 0.00164 -2.98372 D13 -3.11073 0.00008 -0.00019 0.00129 0.00110 -3.10963 D14 1.12497 -0.00005 0.00680 -0.00531 0.00149 1.12646 D15 -1.02730 -0.00006 0.00351 -0.00361 -0.00010 -1.02739 D16 -1.07890 0.00002 -0.00040 0.00037 -0.00003 -1.07894 D17 -3.12639 -0.00011 0.00658 -0.00623 0.00036 -3.12603 D18 1.00453 -0.00012 0.00330 -0.00453 -0.00123 1.00330 D19 1.00695 -0.00004 -0.00050 -0.00014 -0.00063 1.00631 D20 -1.04054 -0.00016 0.00649 -0.00673 -0.00024 -1.04078 D21 3.09038 -0.00018 0.00320 -0.00503 -0.00183 3.08855 D22 -0.39109 -0.00002 -0.00925 0.00347 -0.00577 -0.39687 D23 -2.54232 0.00011 -0.00705 0.00424 -0.00281 -2.54513 D24 1.60883 -0.00000 -0.00891 0.00270 -0.00621 1.60262 D25 -0.09932 0.00003 0.01213 -0.00517 0.00697 -0.09235 D26 2.02578 0.00005 0.01293 -0.00562 0.00732 2.03310 D27 -2.14029 -0.00005 0.01172 -0.00563 0.00609 -2.13420 D28 -2.38787 -0.00017 -0.05319 -0.00353 -0.05672 -2.44460 D29 0.78310 -0.00015 -0.04572 -0.00495 -0.05068 0.73242 D30 1.80880 -0.00017 -0.05405 -0.00205 -0.05609 1.75272 D31 -1.30340 -0.00014 -0.04658 -0.00347 -0.05004 -1.35345 D32 -0.26462 -0.00002 -0.05191 -0.00148 -0.05339 -0.31801 D33 2.90636 0.00000 -0.04445 -0.00290 -0.04735 2.85901 D34 0.51660 -0.00001 -0.00960 0.00460 -0.00498 0.51162 D35 2.57984 0.00004 -0.00513 0.00296 -0.00217 2.57768 D36 -1.53129 0.00003 -0.00884 0.00439 -0.00444 -1.53573 D37 -1.01472 0.00009 -0.00279 0.00221 -0.00058 -1.01530 D38 0.99229 0.00012 -0.00716 0.00416 -0.00300 0.98929 D39 -3.10229 0.00020 -0.00441 0.00273 -0.00168 -3.10397 D40 -3.00869 -0.00007 -0.00577 0.00193 -0.00383 -3.01253 D41 -1.00168 -0.00004 -0.01015 0.00389 -0.00625 -1.00794 D42 1.18692 0.00005 -0.00739 0.00246 -0.00493 1.18199 D43 1.08912 -0.00008 -0.00249 0.00056 -0.00193 1.08719 D44 3.09613 -0.00004 -0.00687 0.00252 -0.00435 3.09178 D45 -0.99845 0.00004 -0.00412 0.00109 -0.00303 -1.00148 D46 0.94827 0.00004 -0.00125 0.00178 0.00053 0.94880 D47 -1.21523 -0.00002 0.00241 -0.00269 -0.00028 -1.21551 D48 2.95620 -0.00012 -0.00062 -0.00141 -0.00203 2.95417 D49 -1.08491 0.00020 -0.00088 0.00398 0.00310 -1.08181 D50 3.03478 0.00014 0.00278 -0.00049 0.00229 3.03707 D51 0.92302 0.00004 -0.00025 0.00080 0.00054 0.92356 D52 3.10595 0.00011 -0.00330 0.00374 0.00044 3.10639 D53 0.94246 0.00005 0.00036 -0.00073 -0.00037 0.94209 D54 -1.16930 -0.00004 -0.00267 0.00055 -0.00212 -1.17142 D55 -1.05323 0.00026 0.03135 0.00456 0.03592 -1.01731 D56 -3.11044 0.00021 0.03315 0.00284 0.03600 -3.07444 D57 1.12137 0.00016 0.03414 0.00120 0.03534 1.15671 D58 -1.02683 -0.00002 -0.00108 -0.00062 -0.00171 -1.02853 D59 1.09433 0.00004 -0.00404 0.00367 -0.00037 1.09396 D60 -3.09744 0.00007 -0.00125 0.00151 0.00025 -3.09718 D61 -2.90644 -0.00003 -0.00004 -0.00077 -0.00081 -2.90725 D62 1.21537 -0.00009 0.00382 -0.00465 -0.00082 1.21455 D63 -0.80463 0.00001 0.00172 -0.00178 -0.00005 -0.80469 D64 1.03580 -0.00002 0.00354 -0.00170 0.00184 1.03764 D65 -3.13550 -0.00014 -0.00048 0.00192 0.00144 -3.13406 D66 -1.04819 0.00012 0.00098 0.00292 0.00391 -1.04429 D67 -1.19956 -0.00003 -0.00398 0.00223 -0.00175 -1.20131 D68 0.96997 0.00002 -0.00409 0.00279 -0.00130 0.96867 D69 3.02610 0.00003 -0.00375 0.00178 -0.00196 3.02414 D70 3.07560 -0.00005 -0.00044 -0.00125 -0.00170 3.07390 D71 -1.03805 0.00001 -0.00055 -0.00069 -0.00125 -1.03930 D72 1.01808 0.00001 -0.00020 -0.00170 -0.00191 1.01617 D73 0.96948 -0.00015 -0.00180 -0.00060 -0.00239 0.96709 D74 3.13902 -0.00009 -0.00191 -0.00004 -0.00194 3.13707 D75 -1.08804 -0.00009 -0.00156 -0.00104 -0.00260 -1.09064 D76 0.94211 -0.00007 -0.01073 0.00295 -0.00779 0.93433 D77 -1.19816 0.00011 -0.00903 0.00252 -0.00651 -1.20467 D78 3.03021 -0.00026 -0.00997 0.00157 -0.00840 3.02181 D79 -1.08376 0.00003 0.00386 0.00034 0.00420 -1.07956 D80 1.03935 0.00002 0.00390 0.00029 0.00419 1.04355 D81 3.11106 0.00002 0.00414 0.00013 0.00426 3.11532 D82 -3.10699 0.00004 0.00827 -0.00127 0.00700 -3.09999 D83 0.03213 0.00004 0.00891 -0.00128 0.00764 0.03977 D84 0.00606 0.00002 0.00099 0.00012 0.00111 0.00717 D85 -3.13801 0.00002 0.00163 0.00012 0.00175 -3.13627 D86 3.10803 -0.00003 -0.00794 0.00164 -0.00630 3.10173 D87 -0.05386 -0.00003 -0.01048 0.00236 -0.00811 -0.06197 D88 -0.00454 -0.00001 -0.00056 0.00024 -0.00032 -0.00486 D89 3.11675 -0.00001 -0.00309 0.00096 -0.00213 3.11462 D90 -0.00264 -0.00002 -0.00016 -0.00043 -0.00059 -0.00323 D91 -3.14138 0.00000 0.00115 -0.00023 0.00092 -3.14046 D92 3.14141 -0.00002 -0.00079 -0.00043 -0.00122 3.14019 D93 0.00267 -0.00000 0.00051 -0.00023 0.00029 0.00296 D94 -0.00235 -0.00000 -0.00110 0.00038 -0.00072 -0.00307 D95 -3.14020 0.00000 0.00169 -0.00052 0.00118 -3.13902 D96 3.13634 -0.00002 -0.00243 0.00017 -0.00226 3.13409 D97 -0.00150 -0.00002 0.00037 -0.00073 -0.00036 -0.00186 D98 0.00382 0.00001 0.00153 -0.00003 0.00150 0.00532 D99 -3.13243 0.00001 0.00153 -0.00041 0.00112 -3.13130 D100 -3.14119 0.00001 -0.00102 0.00079 -0.00023 -3.14141 D101 0.00575 0.00000 -0.00101 0.00040 -0.00060 0.00515 D102 0.01681 -0.00009 -0.01752 0.00149 -0.01604 0.00077 D103 -3.12118 -0.00008 -0.01483 0.00062 -0.01421 -3.13539 D104 -0.00033 -0.00001 -0.00069 -0.00029 -0.00098 -0.00131 D105 -3.12159 -0.00000 0.00190 -0.00103 0.00088 -3.12071 D106 3.13575 -0.00000 -0.00071 0.00012 -0.00059 3.13515 D107 0.01449 0.00001 0.00188 -0.00062 0.00127 0.01575 D108 -1.08564 0.00006 0.01535 0.00015 0.01551 -1.07014 D109 1.05002 0.00010 0.01542 0.00034 0.01576 1.06578 D110 3.12401 0.00007 0.01481 0.00040 0.01521 3.13922 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.187476 0.001800 NO RMS Displacement 0.038862 0.001200 NO Predicted change in Energy=-4.052611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093513 -0.031811 0.039070 2 8 0 -0.092935 -0.027662 1.465710 3 6 0 1.297758 -0.000714 1.822767 4 8 0 2.031980 -0.528194 0.685515 5 6 0 1.054228 -0.966380 -0.256772 6 6 0 1.411129 -0.852932 -1.727143 7 6 0 0.109412 -1.214266 -2.500060 8 8 0 -0.998501 -0.410555 -2.085602 9 6 0 -1.349803 -0.485439 -0.686672 10 6 0 -2.550826 0.427023 -0.451282 11 8 0 -3.004207 0.332591 0.888276 12 1 0 -2.244548 0.500039 1.471896 13 1 0 -2.282560 1.459472 -0.730633 14 1 0 -3.382063 0.115756 -1.091064 15 1 0 -1.613800 -1.512073 -0.404811 16 8 0 -0.132358 -2.576983 -2.323678 17 6 0 -1.110075 -3.109454 -3.209461 18 1 0 -2.088261 -2.635327 -3.064429 19 1 0 -0.801572 -2.978371 -4.256896 20 1 0 -1.183131 -4.176123 -2.987252 21 1 0 0.227382 -0.971850 -3.564722 22 1 0 1.647910 0.196706 -1.964064 23 8 0 2.445114 -1.713952 -2.153841 24 1 0 3.223497 -1.506306 -1.612467 25 1 0 0.771403 -2.006928 -0.047628 26 6 0 1.537760 -0.782568 3.083941 27 6 0 2.431392 -0.302362 4.038975 28 6 0 2.716513 -1.026455 5.200706 29 6 0 2.088099 -2.258351 5.410999 30 6 0 1.178665 -2.748729 4.456928 31 6 0 0.910156 -2.019063 3.310397 32 1 0 0.192634 -2.393976 2.587420 33 1 0 0.696606 -3.702557 4.647533 34 8 0 2.280885 -3.052943 6.501454 35 6 0 3.181329 -2.611232 7.505825 36 1 0 4.199265 -2.493626 7.111107 37 1 0 2.854961 -1.661853 7.950712 38 1 0 3.178596 -3.388484 8.271990 39 1 0 3.416023 -0.623151 5.923764 40 1 0 2.922366 0.655791 3.881728 41 1 0 1.629809 1.040430 1.943962 42 1 0 0.148710 0.980430 -0.326721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426646 0.000000 3 C 2.262339 1.436051 0.000000 4 O 2.276401 2.318296 1.452811 0.000000 5 C 1.509387 2.272470 2.305711 1.426853 0.000000 6 C 2.461239 3.624581 3.652532 2.512335 1.517313 7 C 2.808302 4.144431 4.644536 3.783497 2.446725 8 O 2.340232 3.684898 4.551497 4.108131 2.804863 9 C 1.520114 2.534172 3.679922 3.649819 2.489072 10 C 2.547423 3.150052 4.490641 4.817349 3.869860 11 O 3.053863 2.989768 4.414891 5.113241 4.412409 12 H 2.638714 2.215389 3.594691 4.468149 4.002575 13 H 2.758315 3.439469 4.633646 4.956969 4.152524 14 H 3.480452 4.168456 5.514047 5.734350 4.641954 15 H 2.167828 2.831140 3.965285 3.930463 2.727282 16 O 3.473037 4.567280 5.086787 4.235225 2.876478 17 C 4.588926 5.691154 6.386333 5.630830 4.242092 18 H 4.515420 5.594944 6.503153 5.956380 4.532500 19 H 5.257270 6.477427 7.087731 6.201597 4.846967 20 H 5.246066 6.182808 6.835579 6.093729 4.771136 21 H 3.738176 5.128288 5.577979 4.638740 3.409726 22 H 2.664079 3.852821 3.808106 2.773672 2.149435 23 O 3.752743 4.731428 4.479400 3.104616 2.468258 24 H 3.988015 4.760281 4.216172 2.767153 2.614413 25 H 2.157934 2.637188 2.792906 2.076826 1.098395 26 C 3.534957 2.418206 1.503149 2.461993 3.380526 27 C 4.737887 3.615160 2.507527 3.384705 4.559709 28 C 5.960541 4.779203 3.804666 4.593888 5.705338 29 C 6.210839 5.029730 4.312421 5.032573 5.904381 30 C 5.340182 4.238934 3.808487 4.458978 5.040955 31 C 3.957031 2.893914 2.537127 3.220432 3.722042 32 H 3.486515 2.634241 2.744758 3.237527 3.296939 33 H 5.944459 4.924655 4.695139 5.249514 5.627324 34 O 7.518471 6.336092 5.672103 6.345193 7.178584 35 C 8.551632 7.340206 6.531446 7.223343 8.215109 36 H 8.631464 7.508293 6.526859 7.060332 8.155329 37 H 8.599105 7.308619 6.537275 7.399025 8.431436 38 H 9.473906 8.265802 7.523763 8.188443 9.116979 39 H 6.877219 5.704528 4.657537 5.418842 6.625324 40 H 4.932985 3.923811 2.703640 3.522838 4.821676 41 H 2.783551 2.082642 1.099512 2.050857 3.033450 42 H 1.103226 2.070616 2.627404 2.616729 2.148238 6 7 8 9 10 6 C 0.000000 7 C 1.556416 0.000000 8 O 2.475986 1.430105 0.000000 9 C 2.973277 2.439031 1.444308 0.000000 10 C 4.354675 3.737404 2.404631 1.526582 0.000000 11 O 5.266979 4.854710 3.663205 2.426250 1.417353 12 H 5.042654 4.925080 3.877836 2.535972 1.948782 13 H 4.470300 4.000160 2.642300 2.157463 1.102703 14 H 4.931293 3.993073 2.635807 2.157557 1.094150 15 H 3.366486 2.729143 2.101665 1.096867 2.154129 16 O 2.389677 1.395192 2.345271 2.921731 4.287062 17 C 3.693999 2.362655 2.925673 3.647929 4.710624 18 H 4.148614 2.677255 2.663699 3.289539 4.052221 19 H 3.976580 2.651119 3.368527 4.388822 5.398082 20 H 4.400189 3.268122 3.876411 4.352194 5.430532 21 H 2.189085 1.098265 2.001408 3.317721 4.400999 22 H 1.101787 2.155251 2.717908 3.329163 4.468885 23 O 1.411578 2.413515 3.682660 4.250085 5.695779 24 H 1.929955 3.251251 4.387459 4.776435 6.199106 25 H 2.135820 2.661009 3.135969 2.687530 4.138146 26 C 4.813264 5.779931 5.770198 4.758553 5.538722 27 C 5.881512 6.998724 7.020421 6.054973 6.746622 28 C 7.051896 8.132285 8.201887 7.175573 7.861452 29 C 7.306611 8.221324 8.315075 7.221079 7.943374 30 C 6.472312 7.203997 7.280922 6.162164 6.934337 31 C 5.194963 5.920329 5.945341 4.841072 5.666742 32 H 4.740781 5.223131 5.214394 4.091614 4.971752 33 H 7.019074 7.591079 7.684125 6.556781 7.321008 34 O 8.561912 9.440513 9.564211 8.452404 9.154023 35 C 9.564148 10.559636 10.691559 9.600373 10.266652 36 H 9.411708 10.523221 10.767331 9.779076 10.549106 37 H 9.818344 10.814666 10.823240 9.678243 10.206833 38 H 10.465927 11.409828 11.558370 10.449483 11.112148 39 H 7.912571 9.068843 9.147851 8.150456 8.794735 40 H 6.001626 7.220598 7.219371 6.357996 6.984493 41 H 4.136382 5.210048 5.025014 4.257535 4.857075 42 H 2.629848 3.088955 2.518848 2.126941 2.758490 11 12 13 14 15 11 O 0.000000 12 H 0.972487 0.000000 13 H 2.100358 2.402726 0.000000 14 H 2.026717 2.830261 1.773243 0.000000 15 H 2.647279 2.822847 3.063247 2.499505 0.000000 16 O 5.199017 5.323138 4.842946 4.396677 2.647783 17 C 5.676870 6.019184 5.328639 4.477892 3.266715 18 H 5.027064 5.516629 4.717174 3.624438 2.925813 19 H 6.502835 6.855696 5.858524 5.123968 4.200989 20 H 6.218081 6.548060 6.169360 5.181800 3.735189 21 H 5.654549 5.800380 4.499243 4.508876 3.696868 22 H 5.458617 5.200871 4.308657 5.105811 3.998743 23 O 6.567946 6.327769 5.869160 6.199462 4.424325 24 H 6.958416 6.590769 6.315864 6.821757 4.985771 25 H 4.539217 4.205924 4.670022 4.779731 2.462042 26 C 5.166622 4.306928 5.845730 6.514777 4.757719 27 C 6.314729 5.394271 6.933582 7.764560 6.129781 28 C 7.291823 6.391114 8.145634 8.836496 7.099948 29 C 7.286945 6.472795 8.405029 8.822465 6.934308 30 C 6.302874 5.584202 7.523286 7.732124 5.741401 31 C 5.169060 4.436003 6.214786 6.507954 4.519973 32 H 4.532223 3.944563 5.655540 5.710382 3.604775 33 H 6.641569 6.032982 8.027867 8.009154 5.971798 34 O 8.420321 7.641969 9.669023 9.987791 8.077088 35 C 9.524646 8.690711 10.689432 11.154420 9.315555 36 H 9.929810 9.071134 10.914849 11.470006 9.552182 37 H 9.390721 8.523721 10.559476 11.127177 9.476656 38 H 10.324372 9.527454 11.591985 11.957789 10.088351 39 H 8.215164 7.288536 9.005119 9.796315 8.132660 40 H 6.647516 5.703381 7.000788 8.047741 6.606879 41 H 4.805165 3.940244 4.757698 5.931718 4.749001 42 H 3.440464 3.032075 2.510717 3.714598 3.053705 16 17 18 19 20 16 O 0.000000 17 C 1.422698 0.000000 18 H 2.092289 1.096667 0.000000 19 H 2.084776 1.099762 1.787519 0.000000 20 H 2.025267 1.092015 1.788649 1.786671 0.000000 21 H 2.060595 2.546439 2.894763 2.358809 3.548293 22 H 3.315421 4.481984 4.815618 4.619323 5.308798 23 O 2.723422 3.962465 4.714827 4.069713 4.463298 24 H 3.593595 4.888795 5.621179 5.035986 5.332572 25 H 2.514388 3.840925 4.204004 4.597378 4.143308 26 C 5.937302 7.213344 7.374496 8.011361 7.468523 27 C 7.227037 8.541755 8.736609 9.297018 8.799924 28 C 8.193690 9.471672 9.694678 10.277799 9.600536 29 C 8.053395 9.233906 9.456054 10.116166 9.214630 30 C 6.908321 8.008869 8.201005 8.938949 7.939229 31 C 5.756814 6.912223 7.071682 7.817557 6.978190 32 H 4.925240 5.984378 6.099519 6.940794 6.012133 33 H 7.109984 8.083824 8.268544 9.058578 7.877031 34 O 9.161508 10.286091 10.524731 11.191479 10.163488 35 C 10.373081 11.553429 11.810987 12.424166 11.471794 36 H 10.381959 11.622497 11.962215 12.428791 11.566237 37 H 10.738930 11.931744 12.112655 12.811289 11.927564 38 H 11.130549 12.259456 12.522835 13.152296 12.100229 39 H 9.188513 10.492048 10.730033 11.268585 10.638705 40 H 7.634738 8.984576 9.175344 9.659816 9.348015 41 H 5.865464 7.161444 7.240112 7.779012 7.709860 42 H 4.089257 5.159640 5.056954 5.658747 5.953341 21 22 23 24 25 21 H 0.000000 22 H 2.438345 0.000000 23 O 2.731233 2.078981 0.000000 24 H 3.615750 2.346560 0.970609 0.000000 25 H 3.706385 3.049097 2.706156 2.951628 0.000000 26 C 6.779206 5.143293 5.396770 5.041999 3.448635 27 C 7.944940 6.074487 6.351672 5.832298 4.728788 28 C 9.112161 7.346562 7.391595 6.848841 5.682411 29 C 9.256398 7.785411 7.592801 7.154283 5.620811 30 C 8.270980 7.079895 6.810061 6.523995 4.583357 31 C 6.987853 5.768349 5.683932 5.463428 3.360912 32 H 6.314467 5.435574 5.292982 5.254820 2.725483 33 H 8.667067 7.734497 7.298666 7.099035 4.992524 34 O 10.482162 9.089878 8.759795 8.313623 6.801703 35 C 11.574557 9.995733 9.729145 9.185090 7.951577 36 H 11.491952 9.803368 9.461723 8.833327 7.952019 37 H 11.831546 10.159429 10.112995 9.571541 8.272468 38 H 12.436137 10.953236 10.584895 10.062161 8.770366 39 H 10.016006 8.125037 8.208545 7.590244 6.675806 40 H 8.084662 6.000690 6.501657 5.911981 5.211195 41 H 6.030064 3.998108 5.004332 4.655523 3.740279 42 H 3.781830 2.354298 3.983910 4.158283 3.064302 26 27 28 29 30 26 C 0.000000 27 C 1.393293 0.000000 28 C 2.435084 1.398294 0.000000 29 C 2.809983 2.413751 1.398820 0.000000 30 C 2.424836 2.780058 2.425780 1.406339 0.000000 31 C 1.405023 2.406668 2.796689 2.420193 1.385296 32 H 2.156973 3.390265 3.881925 3.403495 2.143168 33 H 3.417411 3.865379 3.398169 2.145895 1.085588 34 O 4.169681 3.694883 2.447115 1.362951 2.342546 35 C 5.059485 4.232297 2.835691 2.389137 3.650389 36 H 5.121464 4.167135 2.828564 2.720799 4.029114 37 H 5.117970 4.162849 2.825850 2.719196 4.024647 38 H 6.033158 5.291586 3.901985 3.263687 4.354733 39 H 3.408502 2.150543 1.083873 2.167993 3.416937 40 H 2.149994 1.088043 2.147564 3.395128 3.868087 41 H 2.152057 2.614326 4.007408 4.807528 4.569054 42 H 4.082920 5.090726 6.416670 6.868214 6.152295 31 32 33 34 35 31 C 0.000000 32 H 1.085400 0.000000 33 H 2.160483 2.492075 0.000000 34 O 3.623624 4.484941 2.523681 0.000000 35 C 4.807339 5.759358 3.941405 1.419390 0.000000 36 H 5.048648 6.043737 4.449644 2.089185 1.098101 37 H 5.044045 6.032320 4.442293 2.089269 1.098071 38 H 5.624814 6.497641 4.404044 2.013273 1.091393 39 H 3.880416 4.965607 4.301946 2.743384 2.551561 40 H 3.395623 4.292755 4.953349 4.585758 4.886162 41 H 3.427177 3.778182 5.538600 6.160385 6.831995 42 H 4.775498 4.458785 6.853741 8.212079 9.134855 36 37 38 39 40 36 H 0.000000 37 H 1.789954 0.000000 38 H 1.786109 1.785837 0.000000 39 H 2.349879 2.345679 3.635602 0.000000 40 H 4.688090 4.683230 5.974631 2.459533 0.000000 41 H 6.766908 6.699580 7.877687 4.668713 2.360844 42 H 9.154089 9.100623 10.109671 7.232936 5.050703 41 42 41 H 0.000000 42 H 2.711689 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 -1.493927 0.708394 -0.754860 2 8 0 -0.171984 1.232179 -0.638954 3 6 0 0.656936 0.259263 -1.293606 4 8 0 -0.076371 -0.994777 -1.276152 5 6 0 -1.255101 -0.761185 -0.506775 6 6 0 -2.501358 -1.532571 -0.899264 7 6 0 -3.647994 -0.940743 -0.028979 8 8 0 -3.748595 0.478689 -0.171429 9 6 0 -2.570642 1.237579 0.178625 10 6 0 -2.882327 2.717391 -0.029850 11 8 0 -1.794080 3.527282 0.380859 12 1 0 -0.997443 3.209992 -0.077864 13 1 0 -3.154668 2.885829 -1.085034 14 1 0 -3.741464 3.003872 0.584136 15 1 0 -2.295058 1.069371 1.226898 16 8 0 -3.426332 -1.323628 1.294209 17 6 0 -4.542631 -1.113765 2.150889 18 1 0 -4.811072 -0.052263 2.212794 19 1 0 -5.416232 -1.683160 1.801480 20 1 0 -4.249293 -1.475929 3.138455 21 1 0 -4.618052 -1.311090 -0.386773 22 1 0 -2.747547 -1.315233 -1.950972 23 8 0 -2.432618 -2.924120 -0.672511 24 1 0 -1.672674 -3.252983 -1.178886 25 1 0 -1.052208 -0.947452 0.556527 26 6 0 1.995553 0.160253 -0.617028 27 6 0 3.151319 0.018634 -1.382151 28 6 0 4.407869 -0.125806 -0.785957 29 6 0 4.507756 -0.124327 0.609291 30 6 0 3.348275 0.025540 1.390913 31 6 0 2.111202 0.164834 0.783220 32 1 0 1.222704 0.299614 1.391906 33 1 0 3.452984 0.033238 2.471412 34 8 0 5.672507 -0.253933 1.305130 35 6 0 6.880556 -0.401081 0.574625 36 1 0 6.868828 -1.307329 -0.045377 37 1 0 7.074112 0.470714 -0.064335 38 1 0 7.672494 -0.484302 1.320980 39 1 0 5.286927 -0.232732 -1.410940 40 1 0 3.080275 0.018028 -2.467872 41 1 0 0.777859 0.527234 -2.353085 42 1 0 -1.853603 0.856580 -1.787227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5274261 0.1311563 0.1211323 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 1922.4001683170 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-13362/513769/Gau-27685.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 0.006718 0.000011 -0.001132 Ang= 0.78 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) = -1110.12393361 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 -0.000495820 0.000125945 -0.000624039 2 8 0.000193497 0.000082202 0.000226836 3 6 -0.000282365 0.000244899 0.000261595 4 8 0.000163853 0.000225480 -0.000220734 5 6 0.000590426 -0.000325102 0.000034557 6 6 -0.001210123 0.000371366 0.000231426 7 6 0.000735449 0.000255563 -0.000047011 8 8 -0.000042672 -0.000074804 0.000134815 9 6 -0.000153406 0.000178461 -0.000155688 10 6 -0.000208774 0.000199165 0.000118265 11 8 0.000093759 -0.000157751 -0.000003161 12 1 0.000024017 0.000040337 -0.000000576 13 1 -0.000065985 -0.000060581 0.000025828 14 1 0.000119066 0.000023698 0.000013729 15 1 0.000067282 0.000051947 -0.000040533 16 8 -0.000089857 -0.000358123 0.000036176 17 6 0.000025681 0.000172942 0.000092142 18 1 0.000060443 -0.000060733 -0.000035964 19 1 -0.000031781 -0.000033123 0.000037067 20 1 -0.000004133 0.000021989 -0.000015483 21 1 -0.000051868 -0.000046354 0.000121379 22 1 0.000071554 -0.000084404 0.000090271 23 8 0.000553921 -0.000271138 -0.000567826 24 1 -0.000074085 -0.000125390 0.000104775 25 1 -0.000027527 0.000130626 0.000091284 26 6 -0.000373860 -0.000790989 0.000003445 27 6 0.000228127 -0.000040055 0.000290886 28 6 -0.000102902 0.000110769 -0.000321675 29 6 -0.000411456 -0.000238429 -0.000477361 30 6 0.000548976 0.000035097 0.000847315 31 6 0.000040690 0.000694260 -0.000320654 32 1 0.000096766 -0.000056107 0.000091354 33 1 -0.000055116 0.000083376 -0.000151795 34 8 0.000054661 0.000076309 0.000146006 35 6 -0.000028101 0.000028581 -0.000140192 36 1 -0.000067567 -0.000022584 0.000060414 37 1 0.000012595 -0.000071409 -0.000001245 38 1 0.000051159 0.000014680 0.000007997 39 1 -0.000036673 0.000025882 -0.000064678 40 1 -0.000024424 -0.000078109 0.000050751 41 1 -0.000011307 -0.000124848 -0.000004254 42 1 0.000117881 -0.000173539 0.000074555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210123 RMS 0.000257530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733269 RMS 0.000119889 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 3 4 5 6 7 DE= -4.86D-05 DEPred=-4.05D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.4270D+00 4.5119D-01 Trust test= 1.20D+00 RLast= 1.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00486 0.00640 0.01114 0.01161 Eigenvalues --- 0.01299 0.01351 0.01468 0.01499 0.01519 Eigenvalues --- 0.01672 0.01908 0.01984 0.02647 0.02787 Eigenvalues --- 0.02808 0.02822 0.02831 0.02840 0.02847 Eigenvalues --- 0.02858 0.03027 0.03175 0.04314 0.04515 Eigenvalues --- 0.04823 0.05106 0.05145 0.05248 0.05469 Eigenvalues --- 0.05777 0.05852 0.06387 0.06514 0.06780 Eigenvalues --- 0.07213 0.07408 0.07607 0.08118 0.09075 Eigenvalues --- 0.09838 0.10042 0.10107 0.10262 0.10607 Eigenvalues --- 0.10670 0.11599 0.13461 0.14555 0.15034 Eigenvalues --- 0.15916 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16018 0.16057 Eigenvalues --- 0.16101 0.16451 0.16714 0.17218 0.18022 Eigenvalues --- 0.19329 0.19941 0.21820 0.22004 0.22850 Eigenvalues --- 0.23378 0.23904 0.23998 0.24960 0.25023 Eigenvalues --- 0.25257 0.25325 0.26598 0.28467 0.29309 Eigenvalues --- 0.30544 0.30994 0.31345 0.31546 0.31570 Eigenvalues --- 0.31693 0.31756 0.31795 0.31943 0.31959 Eigenvalues --- 0.31969 0.31994 0.32017 0.32054 0.32078 Eigenvalues --- 0.32251 0.33233 0.33299 0.33427 0.33484 Eigenvalues --- 0.36295 0.36865 0.36992 0.38008 0.41924 Eigenvalues --- 0.42650 0.43041 0.43185 0.43697 0.44499 Eigenvalues --- 0.46387 0.49834 0.50312 0.50434 0.55714 Eigenvalues --- 0.56315 0.56560 0.58958 0.59276 0.59517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.63853641D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34169 -0.02122 -0.29279 -0.10977 0.08209 Iteration 1 RMS(Cart)= 0.01886961 RMS(Int)= 0.00012223 Iteration 2 RMS(Cart)= 0.00021229 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69597 0.00026 0.00009 0.00043 0.00052 2.69649 R2 2.85233 0.00027 -0.00063 0.00108 0.00046 2.85278 R3 2.87260 -0.00010 -0.00125 0.00088 -0.00037 2.87223 R4 2.08480 -0.00016 -0.00062 0.00013 -0.00049 2.08430 R5 2.71374 -0.00014 -0.00124 -0.00002 -0.00126 2.71248 R6 2.74541 0.00027 0.00134 0.00013 0.00146 2.74687 R7 2.84054 0.00012 -0.00026 0.00058 0.00032 2.84086 R8 2.07778 -0.00012 -0.00001 -0.00019 -0.00020 2.07758 R9 2.69636 0.00003 0.00000 -0.00009 -0.00009 2.69627 R10 2.86731 -0.00007 -0.00015 0.00007 -0.00008 2.86722 R11 2.07567 -0.00010 -0.00049 0.00025 -0.00023 2.07543 R12 2.94120 -0.00048 -0.00036 -0.00089 -0.00125 2.93995 R13 2.08208 -0.00008 -0.00021 0.00010 -0.00011 2.08197 R14 2.66750 0.00073 -0.00069 0.00132 0.00063 2.66813 R15 2.70251 0.00019 -0.00019 0.00065 0.00046 2.70297 R16 2.63653 0.00027 -0.00059 0.00072 0.00013 2.63667 R17 2.07542 -0.00013 -0.00027 -0.00000 -0.00027 2.07515 R18 2.72935 -0.00013 -0.00043 0.00001 -0.00042 2.72893 R19 2.88482 0.00008 -0.00109 0.00114 0.00005 2.88487 R20 2.07278 -0.00008 -0.00036 0.00016 -0.00019 2.07258 R21 2.67841 -0.00003 -0.00043 0.00024 -0.00019 2.67822 R22 2.08381 -0.00008 -0.00006 -0.00009 -0.00015 2.08366 R23 2.06764 -0.00011 -0.00053 0.00021 -0.00032 2.06732 R24 1.83773 0.00003 -0.00025 0.00012 -0.00013 1.83760 R25 2.68851 -0.00012 0.00014 -0.00029 -0.00014 2.68837 R26 2.07240 -0.00008 -0.00031 0.00008 -0.00023 2.07217 R27 2.07825 -0.00005 -0.00026 0.00011 -0.00015 2.07810 R28 2.06361 -0.00002 -0.00024 0.00017 -0.00007 2.06354 R29 1.83419 -0.00003 -0.00016 0.00004 -0.00012 1.83406 R30 2.63294 0.00006 -0.00048 0.00027 -0.00021 2.63273 R31 2.65511 -0.00054 0.00020 -0.00082 -0.00061 2.65449 R32 2.64239 -0.00041 0.00003 -0.00058 -0.00055 2.64184 R33 2.05610 -0.00009 -0.00030 0.00009 -0.00021 2.05589 R34 2.64339 -0.00003 -0.00036 0.00007 -0.00029 2.64309 R35 2.04822 -0.00006 -0.00024 0.00011 -0.00013 2.04810 R36 2.65760 -0.00064 0.00016 -0.00095 -0.00080 2.65680 R37 2.57560 0.00005 -0.00010 0.00019 0.00009 2.57569 R38 2.61783 0.00030 -0.00052 0.00062 0.00010 2.61792 R39 2.05146 -0.00008 -0.00021 0.00006 -0.00015 2.05132 R40 2.05111 -0.00011 -0.00042 0.00007 -0.00035 2.05076 R41 2.68226 -0.00009 0.00002 -0.00015 -0.00012 2.68213 R42 2.07511 -0.00009 -0.00039 0.00011 -0.00028 2.07483 R43 2.07505 -0.00007 -0.00024 0.00011 -0.00014 2.07492 R44 2.06243 -0.00001 -0.00024 0.00022 -0.00002 2.06241 A1 1.76960 -0.00010 0.00084 -0.00093 -0.00009 1.76950 A2 2.06989 -0.00004 0.00009 -0.00037 -0.00027 2.06961 A3 1.90584 0.00002 0.00086 -0.00097 -0.00011 1.90572 A4 1.92846 0.00012 -0.00113 0.00152 0.00040 1.92885 A5 1.91364 -0.00006 -0.00063 -0.00015 -0.00079 1.91285 A6 1.87230 0.00005 -0.00008 0.00081 0.00073 1.87304 A7 1.82253 0.00010 -0.00105 0.00133 0.00029 1.82282 A8 1.86290 0.00002 0.00090 -0.00045 0.00044 1.86335 A9 1.93208 -0.00000 0.00059 0.00008 0.00067 1.93274 A10 1.91520 0.00001 0.00069 -0.00037 0.00033 1.91553 A11 1.96843 0.00000 -0.00165 0.00046 -0.00119 1.96724 A12 1.85195 -0.00006 -0.00063 -0.00027 -0.00090 1.85105 A13 1.93032 0.00003 0.00013 0.00049 0.00061 1.93093 A14 1.85682 -0.00003 -0.00064 -0.00011 -0.00076 1.85607 A15 1.77366 0.00003 0.00060 -0.00070 -0.00010 1.77356 A16 1.89917 -0.00014 0.00112 -0.00178 -0.00066 1.89851 A17 1.93205 -0.00003 -0.00102 0.00061 -0.00040 1.93164 A18 2.04409 0.00011 0.00022 0.00021 0.00043 2.04451 A19 1.91944 -0.00004 -0.00002 -0.00002 -0.00004 1.91941 A20 1.89222 0.00006 -0.00088 0.00153 0.00065 1.89287 A21 1.84123 0.00009 -0.00044 0.00072 0.00028 1.84151 A22 1.90727 -0.00009 -0.00097 0.00014 -0.00084 1.90643 A23 2.00383 0.00014 0.00005 0.00072 0.00077 2.00460 A24 1.86933 0.00007 -0.00098 0.00121 0.00023 1.86956 A25 1.89749 -0.00019 0.00032 -0.00063 -0.00032 1.89717 A26 1.93765 -0.00002 0.00183 -0.00196 -0.00013 1.93752 A27 1.95362 0.00002 -0.00050 0.00027 -0.00024 1.95338 A28 1.88484 -0.00003 -0.00021 0.00014 -0.00006 1.88477 A29 1.91806 0.00004 0.00027 0.00020 0.00046 1.91852 A30 1.95846 0.00002 -0.00097 0.00021 -0.00075 1.95771 A31 1.81328 -0.00007 -0.00022 0.00025 0.00002 1.81330 A32 1.93559 0.00002 0.00170 -0.00109 0.00060 1.93619 A33 2.02639 0.00011 -0.00041 -0.00048 -0.00089 2.02550 A34 1.81928 -0.00014 0.00004 -0.00017 -0.00013 1.81916 A35 1.98036 -0.00002 -0.00093 0.00075 -0.00018 1.98019 A36 1.93428 0.00000 -0.00098 0.00004 -0.00094 1.93334 A37 1.88569 0.00026 -0.00028 0.00198 0.00170 1.88739 A38 1.93474 -0.00004 0.00032 -0.00096 -0.00064 1.93411 A39 1.90759 -0.00006 0.00175 -0.00154 0.00021 1.90781 A40 1.93646 -0.00031 -0.00171 0.00056 -0.00115 1.93531 A41 1.90623 0.00015 -0.00083 0.00118 0.00035 1.90657 A42 1.91505 -0.00001 -0.00021 -0.00012 -0.00033 1.91472 A43 1.96019 0.00007 0.00140 -0.00082 0.00058 1.96077 A44 1.86572 0.00014 0.00080 -0.00044 0.00036 1.86608 A45 1.87869 -0.00004 0.00064 -0.00043 0.00021 1.87889 A46 1.88162 -0.00004 -0.00103 0.00081 -0.00022 1.88140 A47 1.98880 -0.00009 -0.00003 -0.00031 -0.00034 1.98846 A48 1.94855 0.00005 0.00009 0.00013 0.00022 1.94877 A49 1.93435 0.00003 -0.00017 0.00026 0.00009 1.93444 A50 1.85966 -0.00001 0.00030 -0.00033 -0.00003 1.85964 A51 1.90142 -0.00003 0.00007 0.00001 0.00008 1.90150 A52 1.91316 -0.00003 -0.00022 0.00002 -0.00020 1.91296 A53 1.90604 -0.00003 -0.00007 -0.00010 -0.00017 1.90587 A54 1.86328 -0.00000 -0.00057 0.00051 -0.00006 1.86322 A55 2.09237 -0.00019 -0.00008 -0.00071 -0.00079 2.09158 A56 2.11960 0.00025 -0.00029 0.00101 0.00072 2.12032 A57 2.07069 -0.00006 0.00028 -0.00027 0.00001 2.07070 A58 2.11975 -0.00001 -0.00022 0.00005 -0.00017 2.11958 A59 2.08733 0.00004 0.00024 0.00014 0.00038 2.08770 A60 2.07611 -0.00004 -0.00002 -0.00019 -0.00021 2.07590 A61 2.08213 0.00009 0.00011 0.00025 0.00035 2.08249 A62 2.08651 -0.00010 -0.00027 -0.00029 -0.00056 2.08595 A63 2.11453 0.00001 0.00016 0.00004 0.00020 2.11473 A64 2.08933 -0.00006 -0.00003 -0.00027 -0.00030 2.08903 A65 2.17749 -0.00005 0.00033 -0.00030 0.00002 2.17752 A66 2.01635 0.00011 -0.00030 0.00058 0.00027 2.01662 A67 2.09805 0.00003 0.00005 0.00013 0.00019 2.09823 A68 2.06509 0.00015 -0.00043 0.00086 0.00042 2.06552 A69 2.12004 -0.00019 0.00038 -0.00099 -0.00061 2.11942 A70 2.10640 0.00001 -0.00019 0.00011 -0.00008 2.10632 A71 2.08508 0.00008 -0.00088 0.00059 -0.00029 2.08479 A72 2.09149 -0.00009 0.00106 -0.00069 0.00038 2.09187 A73 2.06512 -0.00000 -0.00021 0.00012 -0.00009 2.06504 A74 1.94663 0.00003 0.00021 -0.00009 0.00011 1.94675 A75 1.94679 0.00001 0.00009 -0.00000 0.00009 1.94687 A76 1.84786 0.00005 -0.00005 0.00026 0.00021 1.84807 A77 1.90557 -0.00000 0.00005 0.00009 0.00014 1.90571 A78 1.90809 -0.00006 0.00001 -0.00025 -0.00024 1.90785 A79 1.90770 -0.00003 -0.00033 0.00000 -0.00033 1.90737 D1 0.70151 -0.00007 0.00087 -0.00158 -0.00071 0.70080 D2 2.81512 -0.00001 0.00013 -0.00056 -0.00043 2.81469 D3 -1.31739 0.00004 0.00085 -0.00058 0.00027 -1.31712 D4 -0.75185 0.00003 0.00112 -0.00184 -0.00071 -0.75257 D5 -2.91911 -0.00005 0.00001 -0.00084 -0.00083 -2.91994 D6 1.28634 -0.00002 0.00100 -0.00197 -0.00098 1.28536 D7 -2.96181 0.00007 0.00109 -0.00163 -0.00054 -2.96235 D8 1.15413 -0.00001 -0.00003 -0.00064 -0.00066 1.15346 D9 -0.92362 0.00002 0.00096 -0.00177 -0.00080 -0.92442 D10 1.26128 -0.00002 0.00225 -0.00345 -0.00119 1.26008 D11 -0.90598 -0.00010 0.00114 -0.00246 -0.00132 -0.90729 D12 -2.98372 -0.00007 0.00213 -0.00359 -0.00146 -2.98518 D13 -3.10963 0.00010 -0.00100 0.00062 -0.00038 -3.11001 D14 1.12646 -0.00012 -0.00021 -0.00204 -0.00226 1.12420 D15 -1.02739 -0.00003 -0.00109 -0.00059 -0.00168 -1.02908 D16 -1.07894 0.00004 -0.00071 0.00033 -0.00038 -1.07932 D17 -3.12603 -0.00018 0.00008 -0.00233 -0.00225 -3.12829 D18 1.00330 -0.00009 -0.00080 -0.00088 -0.00168 1.00162 D19 1.00631 0.00006 -0.00217 0.00150 -0.00066 1.00565 D20 -1.04078 -0.00016 -0.00138 -0.00116 -0.00254 -1.04332 D21 3.08855 -0.00007 -0.00225 0.00029 -0.00196 3.08659 D22 -0.39687 0.00008 -0.00272 0.00453 0.00181 -0.39505 D23 -2.54513 0.00006 -0.00162 0.00422 0.00259 -2.54253 D24 1.60262 0.00002 -0.00263 0.00380 0.00116 1.60377 D25 -0.09235 -0.00010 0.00397 -0.00626 -0.00228 -0.09463 D26 2.03310 -0.00008 0.00431 -0.00618 -0.00188 2.03122 D27 -2.13420 -0.00009 0.00305 -0.00549 -0.00243 -2.13663 D28 -2.44460 -0.00004 -0.02682 -0.00073 -0.02755 -2.47215 D29 0.73242 -0.00005 -0.02392 -0.00188 -0.02579 0.70663 D30 1.75272 -0.00007 -0.02726 -0.00052 -0.02778 1.72494 D31 -1.35345 -0.00008 -0.02436 -0.00166 -0.02602 -1.37947 D32 -0.31801 -0.00001 -0.02545 -0.00082 -0.02627 -0.34428 D33 2.85901 -0.00003 -0.02255 -0.00196 -0.02451 2.83450 D34 0.51162 0.00007 -0.00338 0.00514 0.00177 0.51339 D35 2.57768 -0.00002 -0.00148 0.00257 0.00110 2.57877 D36 -1.53573 0.00011 -0.00252 0.00482 0.00230 -1.53343 D37 -1.01530 0.00002 0.00020 -0.00012 0.00008 -1.01522 D38 0.98929 0.00011 -0.00162 0.00171 0.00009 0.98938 D39 -3.10397 0.00011 0.00008 -0.00025 -0.00017 -3.10415 D40 -3.01253 0.00001 -0.00150 0.00192 0.00042 -3.01210 D41 -1.00794 0.00010 -0.00331 0.00375 0.00044 -1.00750 D42 1.18199 0.00010 -0.00162 0.00179 0.00017 1.18216 D43 1.08719 -0.00007 -0.00089 0.00047 -0.00041 1.08678 D44 3.09178 0.00002 -0.00271 0.00231 -0.00040 3.09138 D45 -1.00148 0.00002 -0.00101 0.00035 -0.00067 -1.00215 D46 0.94880 0.00002 -0.00042 0.00183 0.00141 0.95021 D47 -1.21551 0.00001 0.00128 0.00129 0.00256 -1.21295 D48 2.95417 -0.00002 -0.00082 0.00241 0.00159 2.95575 D49 -1.08181 0.00005 0.00136 0.00077 0.00213 -1.07968 D50 3.03707 0.00004 0.00306 0.00023 0.00328 3.04035 D51 0.92356 0.00001 0.00096 0.00135 0.00230 0.92586 D52 3.10639 0.00014 -0.00045 0.00277 0.00233 3.10872 D53 0.94209 0.00012 0.00125 0.00222 0.00348 0.94557 D54 -1.17142 0.00009 -0.00085 0.00335 0.00250 -1.16892 D55 -1.01731 0.00014 0.01690 0.00209 0.01900 -0.99831 D56 -3.07444 0.00007 0.01721 0.00117 0.01838 -3.05606 D57 1.15671 0.00011 0.01715 0.00123 0.01837 1.17508 D58 -1.02853 0.00001 -0.00116 -0.00040 -0.00156 -1.03009 D59 1.09396 -0.00001 -0.00249 0.00014 -0.00235 1.09160 D60 -3.09718 -0.00001 -0.00110 -0.00091 -0.00200 -3.09919 D61 -2.90725 -0.00003 -0.00165 -0.00017 -0.00183 -2.90909 D62 1.21455 -0.00005 -0.00024 -0.00075 -0.00099 1.21356 D63 -0.80469 0.00001 -0.00044 -0.00050 -0.00094 -0.80563 D64 1.03764 -0.00011 0.00211 -0.00126 0.00085 1.03849 D65 -3.13406 -0.00008 0.00092 0.00049 0.00141 -3.13265 D66 -1.04429 -0.00001 0.00309 -0.00073 0.00235 -1.04193 D67 -1.20131 0.00000 -0.00255 0.00061 -0.00194 -1.20325 D68 0.96867 -0.00001 -0.00252 0.00078 -0.00174 0.96693 D69 3.02414 0.00003 -0.00237 0.00089 -0.00148 3.02267 D70 3.07390 0.00002 -0.00189 -0.00086 -0.00275 3.07115 D71 -1.03930 0.00001 -0.00187 -0.00069 -0.00256 -1.04186 D72 1.01617 0.00004 -0.00171 -0.00058 -0.00230 1.01388 D73 0.96709 -0.00005 -0.00316 0.00003 -0.00313 0.96396 D74 3.13707 -0.00006 -0.00313 0.00020 -0.00293 3.13414 D75 -1.09064 -0.00003 -0.00298 0.00030 -0.00267 -1.09331 D76 0.93433 0.00006 -0.00508 0.00380 -0.00128 0.93304 D77 -1.20467 0.00004 -0.00374 0.00244 -0.00131 -1.20598 D78 3.02181 -0.00004 -0.00582 0.00370 -0.00211 3.01970 D79 -1.07956 -0.00001 0.00193 -0.00024 0.00169 -1.07787 D80 1.04355 0.00002 0.00196 0.00004 0.00200 1.04554 D81 3.11532 -0.00000 0.00196 -0.00014 0.00183 3.11715 D82 -3.09999 -0.00001 0.00342 -0.00101 0.00241 -3.09758 D83 0.03977 -0.00001 0.00368 -0.00107 0.00261 0.04238 D84 0.00717 0.00001 0.00059 0.00012 0.00071 0.00788 D85 -3.13627 0.00001 0.00085 0.00007 0.00092 -3.13535 D86 3.10173 0.00001 -0.00308 0.00110 -0.00198 3.09975 D87 -0.06197 0.00003 -0.00400 0.00194 -0.00206 -0.06403 D88 -0.00486 0.00000 -0.00021 -0.00001 -0.00022 -0.00508 D89 3.11462 0.00002 -0.00113 0.00082 -0.00031 3.11431 D90 -0.00323 -0.00001 -0.00032 -0.00018 -0.00050 -0.00373 D91 -3.14046 -0.00000 0.00038 -0.00004 0.00034 -3.14012 D92 3.14019 -0.00001 -0.00058 -0.00013 -0.00071 3.13948 D93 0.00296 -0.00000 0.00013 0.00001 0.00014 0.00310 D94 -0.00307 0.00000 -0.00034 0.00013 -0.00021 -0.00328 D95 -3.13902 -0.00000 0.00054 -0.00003 0.00051 -3.13851 D96 3.13409 -0.00001 -0.00105 -0.00002 -0.00107 3.13302 D97 -0.00186 -0.00001 -0.00017 -0.00018 -0.00035 -0.00221 D98 0.00532 0.00000 0.00071 -0.00003 0.00069 0.00601 D99 -3.13130 -0.00000 0.00054 -0.00014 0.00040 -3.13091 D100 -3.14141 0.00001 -0.00009 0.00012 0.00004 -3.14138 D101 0.00515 0.00000 -0.00026 0.00001 -0.00026 0.00489 D102 0.00077 -0.00002 -0.00762 0.00087 -0.00675 -0.00598 D103 -3.13539 -0.00002 -0.00677 0.00071 -0.00606 -3.14144 D104 -0.00131 -0.00001 -0.00044 -0.00003 -0.00047 -0.00178 D105 -3.12071 -0.00003 0.00051 -0.00089 -0.00038 -3.12109 D106 3.13515 0.00000 -0.00026 0.00009 -0.00017 3.13498 D107 0.01575 -0.00002 0.00069 -0.00077 -0.00008 0.01568 D108 -1.07014 0.00001 0.00740 -0.00064 0.00676 -1.06338 D109 1.06578 0.00003 0.00768 -0.00060 0.00708 1.07286 D110 3.13922 0.00003 0.00731 -0.00044 0.00686 -3.13710 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.087786 0.001800 NO RMS Displacement 0.018889 0.001200 NO Predicted change in Energy=-1.310662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097277 -0.028826 0.037900 2 8 0 -0.101738 -0.022847 1.464799 3 6 0 1.286862 0.008283 1.826944 4 8 0 2.027965 -0.516534 0.691938 5 6 0 1.054867 -0.960033 -0.252606 6 6 0 1.415148 -0.847539 -1.722180 7 6 0 0.117515 -1.214550 -2.497949 8 8 0 -0.994043 -0.412693 -2.088850 9 6 0 -1.349613 -0.487304 -0.691214 10 6 0 -2.554929 0.420174 -0.458330 11 8 0 -3.011617 0.320206 0.879597 12 1 0 -2.253943 0.487974 1.465585 13 1 0 -2.289966 1.454203 -0.734660 14 1 0 -3.382476 0.106604 -1.101470 15 1 0 -1.609521 -1.514907 -0.409482 16 8 0 -0.121615 -2.577265 -2.317441 17 6 0 -1.096716 -3.114317 -3.203222 18 1 0 -2.075644 -2.640646 -3.062690 19 1 0 -0.785814 -2.987721 -4.250417 20 1 0 -1.169437 -4.180033 -2.976568 21 1 0 0.237753 -0.974954 -3.562848 22 1 0 1.648577 0.202765 -1.959208 23 8 0 2.453720 -1.705034 -2.145928 24 1 0 3.224898 -1.505725 -1.591387 25 1 0 0.774773 -2.000900 -0.042027 26 6 0 1.525739 -0.774193 3.088148 27 6 0 2.439259 -0.307603 4.030873 28 6 0 2.725857 -1.034047 5.190420 29 6 0 2.078490 -2.253941 5.411872 30 6 0 1.148610 -2.729772 4.470854 31 6 0 0.879046 -1.998354 3.325626 32 1 0 0.146180 -2.361782 2.612519 33 1 0 0.651536 -3.674108 4.669549 34 8 0 2.270562 -3.048981 6.502183 35 6 0 3.197088 -2.624599 7.490075 36 1 0 4.209533 -2.525305 7.077041 37 1 0 2.896254 -1.669977 7.941515 38 1 0 3.194357 -3.402184 8.255888 39 1 0 3.440940 -0.640963 5.903705 40 1 0 2.944862 0.641450 3.865764 41 1 0 1.615651 1.050216 1.949295 42 1 0 0.143738 0.983332 -0.328137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426919 0.000000 3 C 2.262277 1.435384 0.000000 4 O 2.276462 2.318766 1.453583 0.000000 5 C 1.509628 2.272781 2.305641 1.426805 0.000000 6 C 2.460813 3.624624 3.653104 2.512583 1.517269 7 C 2.807598 4.143863 4.644070 3.783176 2.446421 8 O 2.339788 3.684645 4.551175 4.108053 2.805246 9 C 1.519919 2.534029 3.679365 3.649931 2.489452 10 C 2.547135 3.148466 4.489041 4.816996 3.870132 11 O 3.053466 2.987899 4.412673 5.112019 4.411030 12 H 2.637532 2.211995 3.591376 4.465680 3.999641 13 H 2.757554 3.436224 4.631004 4.956159 4.153169 14 H 3.479804 4.167222 5.512530 5.733889 4.642014 15 H 2.166903 2.830651 3.963678 3.929527 2.726070 16 O 3.470270 4.564077 5.083778 4.233636 2.874561 17 C 4.585194 5.686615 6.382370 5.628888 4.239857 18 H 4.511008 5.589932 6.498599 5.953880 4.530026 19 H 5.255360 6.474730 7.085643 6.200886 4.845835 20 H 5.241094 6.176401 6.830016 6.091186 4.768218 21 H 3.738020 5.128255 5.578283 4.638773 3.409634 22 H 2.662720 3.852055 3.808360 2.773067 2.148740 23 O 3.753181 4.732597 4.481152 3.106008 2.469107 24 H 3.984050 4.754546 4.211079 2.761289 2.607518 25 H 2.157762 2.636568 2.791434 2.076665 1.098272 26 C 3.534652 2.418360 1.503318 2.461796 3.378889 27 C 4.738730 3.622497 2.507011 3.370653 4.548669 28 C 5.960622 4.785193 3.803962 4.581616 5.694226 29 C 6.210046 5.030960 4.312312 5.029802 5.899856 30 C 5.338392 4.234050 3.808716 4.466754 5.044981 31 C 3.954920 2.885696 2.537509 3.232973 3.729982 32 H 3.482904 2.617125 2.745085 3.261086 3.316557 33 H 5.941462 4.916253 4.695108 5.261769 5.635289 34 O 7.517643 6.337233 5.672071 6.342798 7.174175 35 C 8.551362 7.345428 6.530856 7.212867 8.204206 36 H 8.621515 7.506438 6.521088 7.040166 8.131772 37 H 8.609398 7.324536 6.541764 7.391936 8.428424 38 H 9.473633 8.270614 7.523373 8.179290 9.106920 39 H 6.877598 5.712838 4.656345 5.401341 6.610242 40 H 4.935223 3.935441 2.703082 3.500686 4.806017 41 H 2.784221 2.082217 1.099408 2.050769 3.033800 42 H 1.102966 2.070574 2.627133 2.615427 2.147679 6 7 8 9 10 6 C 0.000000 7 C 1.555752 0.000000 8 O 2.475427 1.430348 0.000000 9 C 2.972635 2.438369 1.444086 0.000000 10 C 4.354988 3.738225 2.405957 1.526610 0.000000 11 O 5.265844 4.853325 3.663254 2.425238 1.417253 12 H 5.040601 4.922601 3.877184 2.533922 1.948496 13 H 4.472257 4.003423 2.645477 2.157684 1.102624 14 H 4.930807 3.993186 2.636134 2.157213 1.093979 15 H 3.364101 2.726639 2.100944 1.096764 2.154233 16 O 2.389127 1.395263 2.344943 2.918995 4.285085 17 C 3.693403 2.362389 2.924233 3.643533 4.706744 18 H 4.147026 2.676308 2.661202 3.284494 4.047348 19 H 3.977008 2.651656 3.368456 4.386101 5.396614 20 H 4.399896 3.267937 3.874488 4.346442 5.424299 21 H 2.188733 1.098123 2.001531 3.317200 4.402668 22 H 1.101731 2.154803 2.716438 3.327634 4.468709 23 O 1.411911 2.412954 3.682455 4.250224 5.696583 24 H 1.930158 3.249995 4.386530 4.772173 6.196717 25 H 2.136173 2.661181 3.136972 2.688016 4.137852 26 C 4.812158 5.777671 5.768994 4.757471 5.536774 27 C 5.868386 6.988459 7.017807 6.056892 6.754592 28 C 7.038237 8.120778 8.198262 7.176489 7.868280 29 C 7.301553 8.215291 8.312128 7.219456 7.942212 30 C 6.478234 7.205780 7.279391 6.157656 6.923526 31 C 5.205010 5.925226 5.944690 4.835824 5.653299 32 H 4.763698 5.237732 5.215547 4.082366 4.946249 33 H 7.030418 7.596553 7.682494 6.549663 7.303403 34 O 8.556765 9.434146 9.561041 8.450610 9.152548 35 C 9.549811 10.546688 10.687091 9.600730 10.272949 36 H 9.383484 10.494909 10.749599 9.767463 10.545881 37 H 9.811069 10.812548 10.831592 9.692786 10.229443 38 H 10.452446 11.397267 11.553933 10.449632 11.117657 39 H 7.893074 9.053283 9.143419 8.152666 8.806358 40 H 5.981825 7.206627 7.216898 6.362598 6.999604 41 H 4.137802 5.210715 5.025656 4.257822 4.856681 42 H 2.629054 3.088601 2.518639 2.127133 2.759874 11 12 13 14 15 11 O 0.000000 12 H 0.972418 0.000000 13 H 2.100608 2.403325 0.000000 14 H 2.026768 2.829982 1.773175 0.000000 15 H 2.644851 2.818278 3.063390 2.500302 0.000000 16 O 5.193121 5.315430 4.843519 4.394878 2.642494 17 C 5.668527 6.009445 5.328134 4.473968 3.259764 18 H 5.018398 5.506844 4.715235 3.619610 2.919601 19 H 6.497201 6.848980 5.861203 5.121852 4.195289 20 H 6.206109 6.534460 6.166551 5.175789 3.726460 21 H 5.654305 5.799469 4.504311 4.509347 3.694278 22 H 5.458023 5.200020 4.310189 5.104552 3.995904 23 O 6.566986 6.325694 5.871543 6.199525 4.422818 24 H 6.952259 6.583130 6.317347 6.818871 4.976805 25 H 4.535821 4.200060 4.670128 4.779823 2.460908 26 C 5.163623 4.302531 5.842877 6.513008 4.755200 27 C 6.327458 5.407383 6.941169 7.772072 6.129189 28 C 7.303136 6.402293 8.152082 8.843115 7.098284 29 C 7.285391 6.470027 8.403189 8.821448 6.930783 30 C 6.285458 5.564432 7.511779 7.721824 5.735928 31 C 5.147430 4.411032 6.200702 6.495429 4.514169 32 H 4.490853 3.898354 5.630289 5.686656 3.596133 33 H 6.613393 6.002510 8.009836 7.991976 5.964150 34 O 8.418212 7.638620 9.666901 9.986495 8.073385 35 C 9.535109 8.700364 10.695357 11.160859 9.313319 36 H 9.932283 9.074404 10.913415 11.465321 9.535739 37 H 9.419896 8.550962 10.579857 11.151424 9.490269 38 H 10.333439 9.535488 11.597079 11.963548 10.086015 39 H 8.234135 7.307742 9.016700 9.807667 8.131867 40 H 6.670835 5.728175 7.016259 8.061928 6.608329 41 H 4.805078 3.940032 4.756119 5.931176 4.748202 42 H 3.443055 3.035077 2.511951 3.714954 3.053151 16 17 18 19 20 16 O 0.000000 17 C 1.422622 0.000000 18 H 2.092281 1.096545 0.000000 19 H 2.084713 1.099684 1.787405 0.000000 20 H 2.025153 1.091976 1.788391 1.786468 0.000000 21 H 2.060967 2.546962 2.894217 2.360438 3.549147 22 H 3.315190 4.481879 4.813780 4.621158 5.308969 23 O 2.724437 3.963527 4.714972 4.070471 4.465742 24 H 3.588106 4.884867 5.616807 5.035133 5.327366 25 H 2.512612 3.838661 4.202208 4.595627 4.140061 26 C 5.931715 7.206579 7.367931 8.006092 7.459524 27 C 7.211833 8.527185 8.726172 9.282450 8.781949 28 C 8.176650 9.454777 9.682427 10.260510 9.579678 29 C 8.042841 9.221823 9.445876 10.104578 9.199173 30 C 6.907799 8.005049 8.195002 8.936952 7.933518 31 C 5.760267 6.911937 7.067766 7.819657 6.976651 32 H 4.941928 5.994492 6.101005 6.954157 6.022855 33 H 7.114693 8.083951 8.263962 9.061064 7.876230 34 O 9.150454 10.273155 10.513945 11.178711 10.146901 35 C 10.353908 11.533568 11.796729 12.403005 11.447119 36 H 10.344943 11.583912 11.930251 12.388649 11.521567 37 H 10.732049 11.926235 12.114227 12.803799 11.917833 38 H 11.111771 12.239582 12.508520 13.130926 12.075422 39 H 9.166696 10.471099 10.715767 11.246284 10.613192 40 H 7.615474 8.967202 9.164121 9.641640 9.326933 41 H 5.863596 7.158820 7.236582 7.778714 7.705605 42 H 4.087248 5.157088 5.053380 5.658410 5.949702 21 22 23 24 25 21 H 0.000000 22 H 2.439080 0.000000 23 O 2.729687 2.079139 0.000000 24 H 3.618206 2.353512 0.970544 0.000000 25 H 3.706365 3.048812 2.707915 2.940889 0.000000 26 C 6.777534 5.142503 5.396588 5.031930 3.444816 27 C 7.934519 6.063557 6.332921 5.801941 4.714476 28 C 9.100212 7.335353 7.371993 6.816481 5.667454 29 C 9.250390 7.781583 7.586991 7.135804 5.613263 30 C 8.273417 7.084874 6.821672 6.523804 4.586622 31 C 6.993546 5.776381 5.701188 5.470166 3.369268 32 H 6.329837 5.452961 5.329060 5.280545 2.751723 33 H 8.673466 7.743684 7.319552 7.107980 5.001375 34 O 10.475627 9.086025 8.753831 8.294472 6.794302 35 C 11.560541 9.984029 9.708283 9.150170 7.936572 36 H 11.462367 9.780320 9.424377 8.783546 7.921724 37 H 11.827977 10.153234 10.097206 9.539979 8.267232 38 H 12.422378 10.942270 10.565351 10.028275 8.756334 39 H 9.999379 8.108627 8.179452 7.547906 6.656546 40 H 8.070036 5.983569 6.472067 5.871054 5.192507 41 H 6.031885 3.999456 5.006457 4.653916 3.739218 42 H 3.782470 2.352491 3.983427 4.157493 3.063609 26 27 28 29 30 26 C 0.000000 27 C 1.393182 0.000000 28 C 2.434616 1.398001 0.000000 29 C 2.809783 2.413616 1.398665 0.000000 30 C 2.424539 2.779615 2.425070 1.405918 0.000000 31 C 1.404698 2.406299 2.796078 2.420002 1.385346 32 H 2.156350 3.389630 3.881132 3.403209 2.143290 33 H 3.416806 3.864869 3.397651 2.145720 1.085510 34 O 4.169539 3.694724 2.447034 1.362996 2.342427 35 C 5.059088 4.231886 2.835548 2.389054 3.650071 36 H 5.116680 4.163077 2.825683 2.718046 4.025328 37 H 5.122100 4.166296 2.828775 2.721919 4.027767 38 H 6.032923 5.291253 3.901879 3.263748 4.354733 39 H 3.407801 2.149882 1.083805 2.167918 3.416278 40 H 2.150033 1.087932 2.147083 3.394751 3.867530 41 H 2.152566 2.618200 4.010187 4.808442 4.567789 42 H 4.082869 5.092828 6.418070 6.868107 6.150384 31 32 33 34 35 31 C 0.000000 32 H 1.085217 0.000000 33 H 2.160102 2.491778 0.000000 34 O 3.623623 4.484945 2.524000 0.000000 35 C 4.807092 5.759138 3.941659 1.419324 0.000000 36 H 5.044098 6.039001 4.446921 2.089093 1.097954 37 H 5.048107 6.036530 4.445341 2.089215 1.097999 38 H 5.624845 6.497802 4.404737 2.013363 1.091382 39 H 3.879729 4.964732 4.301614 2.743449 2.551637 40 H 3.395277 4.292161 4.952722 4.585266 4.885317 41 H 3.425004 3.773718 5.536112 6.161259 6.834139 42 H 4.772956 4.453903 6.850289 8.211954 9.135894 36 37 38 39 40 36 H 0.000000 37 H 1.789861 0.000000 38 H 1.785828 1.785563 0.000000 39 H 2.349084 2.346960 3.635644 0.000000 40 H 4.684018 4.685808 5.973810 2.458430 0.000000 41 H 6.768039 6.704185 7.879676 4.672165 2.367857 42 H 9.147561 9.110627 10.110614 7.235034 5.054897 41 42 41 H 0.000000 42 H 2.712508 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 -1.496914 0.703406 -0.760573 2 8 0 -0.176759 1.233336 -0.648937 3 6 0 0.655533 0.260410 -1.297810 4 8 0 -0.073337 -0.997014 -1.274654 5 6 0 -1.251636 -0.763992 -0.504533 6 6 0 -2.495897 -1.541753 -0.890548 7 6 0 -3.642823 -0.949564 -0.022079 8 8 0 -3.749737 0.468692 -0.173796 9 6 0 -2.574503 1.233804 0.170896 10 6 0 -2.889789 2.711964 -0.043990 11 8 0 -1.803588 3.524997 0.365584 12 1 0 -1.005650 3.206482 -0.089871 13 1 0 -3.161130 2.875785 -1.100076 14 1 0 -3.750252 2.998341 0.567877 15 1 0 -2.297024 1.070864 1.219394 16 8 0 -3.415812 -1.321632 1.303360 17 6 0 -4.530361 -1.108767 2.161452 18 1 0 -4.803297 -0.048069 2.214711 19 1 0 -5.402465 -1.685181 1.820150 20 1 0 -4.232446 -1.460580 3.151344 21 1 0 -4.612080 -1.326317 -0.374885 22 1 0 -2.743910 -1.330534 -1.943015 23 8 0 -2.422886 -2.932276 -0.656865 24 1 0 -1.652603 -3.258613 -1.148925 25 1 0 -1.045948 -0.942899 0.559368 26 6 0 1.994122 0.168020 -0.619864 27 6 0 3.146811 -0.006910 -1.382531 28 6 0 4.402375 -0.149144 -0.784419 29 6 0 4.505052 -0.110697 0.609942 30 6 0 3.349043 0.073776 1.388543 31 6 0 2.112351 0.209827 0.779225 32 1 0 1.226472 0.371054 1.384964 33 1 0 3.455258 0.110266 2.468227 34 8 0 5.669754 -0.233853 1.307123 35 6 0 6.873504 -0.422253 0.579129 36 1 0 6.844648 -1.344579 -0.015836 37 1 0 7.081403 0.428266 -0.083440 38 1 0 7.665461 -0.499236 1.326118 39 1 0 5.278841 -0.282223 -1.407902 40 1 0 3.074289 -0.035772 -2.467660 41 1 0 0.775813 0.522687 -2.358678 42 1 0 -1.857674 0.843499 -1.793413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5266401 0.1313457 0.1212911 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 1922.8078909409 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-13362/513769/Gau-27685.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003637 -0.000136 -0.000510 Ang= 0.42 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) = -1110.12395129 A.U. after 10 cycles NFock= 10 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 -0.000276601 0.000029529 -0.000508785 2 8 0.000139955 0.000096824 0.000077450 3 6 -0.000068401 0.000106376 0.000233041 4 8 0.000035565 0.000329655 -0.000222784 5 6 0.000407181 -0.000341727 0.000132789 6 6 -0.000818647 0.000355920 0.000223592 7 6 0.000401219 0.000212509 0.000104241 8 8 -0.000046032 0.000018942 0.000027572 9 6 -0.000035721 0.000129054 -0.000108823 10 6 -0.000047030 -0.000009309 0.000027877 11 8 -0.000012817 -0.000103318 0.000011317 12 1 0.000052068 0.000110432 0.000064676 13 1 -0.000073886 -0.000009537 0.000053341 14 1 -0.000001088 0.000025827 -0.000032545 15 1 -0.000072934 0.000023772 -0.000007970 16 8 -0.000061637 -0.000310726 -0.000074178 17 6 0.000043004 0.000053318 0.000069030 18 1 0.000007843 -0.000007828 -0.000019508 19 1 -0.000017449 -0.000009615 -0.000007432 20 1 0.000000112 -0.000013437 -0.000009985 21 1 -0.000041032 -0.000064868 0.000041083 22 1 0.000125491 -0.000053015 0.000026844 23 8 0.000356382 -0.000210752 -0.000365669 24 1 0.000023816 -0.000049235 0.000068680 25 1 -0.000025511 0.000042978 0.000088827 26 6 -0.000458288 -0.000695868 -0.000173101 27 6 0.000258453 0.000034668 0.000338830 28 6 0.000047983 0.000262532 -0.000212663 29 6 -0.000426741 -0.000306236 -0.000306519 30 6 0.000407660 -0.000105396 0.000729698 31 6 0.000042797 0.000645306 -0.000342148 32 1 0.000030322 -0.000088233 0.000038066 33 1 -0.000061924 0.000027171 -0.000103060 34 8 0.000113264 0.000026066 0.000094549 35 6 -0.000079806 -0.000001710 -0.000056533 36 1 0.000006130 -0.000008089 0.000017495 37 1 0.000010527 -0.000001916 -0.000001133 38 1 0.000015764 -0.000006922 0.000010579 39 1 -0.000003260 0.000007396 -0.000003820 40 1 0.000011253 -0.000014811 0.000006479 41 1 0.000032537 -0.000094791 0.000010751 42 1 0.000059478 -0.000030938 0.000059847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818647 RMS 0.000203723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526473 RMS 0.000089296 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 3 4 5 6 7 8 DE= -1.77D-05 DEPred=-1.31D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 1.4270D+00 2.2662D-01 Trust test= 1.35D+00 RLast= 7.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00483 0.00640 0.01123 0.01178 Eigenvalues --- 0.01200 0.01348 0.01468 0.01503 0.01518 Eigenvalues --- 0.01776 0.01907 0.01986 0.02645 0.02788 Eigenvalues --- 0.02808 0.02821 0.02833 0.02840 0.02847 Eigenvalues --- 0.02855 0.03023 0.03093 0.04297 0.04517 Eigenvalues --- 0.04795 0.05094 0.05151 0.05225 0.05483 Eigenvalues --- 0.05804 0.05851 0.06418 0.06511 0.06838 Eigenvalues --- 0.07207 0.07405 0.07635 0.08284 0.09110 Eigenvalues --- 0.09847 0.09900 0.10079 0.10127 0.10606 Eigenvalues --- 0.10668 0.11730 0.13456 0.14600 0.14952 Eigenvalues --- 0.15710 0.15977 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16025 0.16050 Eigenvalues --- 0.16114 0.16434 0.16725 0.17295 0.17958 Eigenvalues --- 0.19279 0.19904 0.21312 0.21996 0.22858 Eigenvalues --- 0.23394 0.23901 0.24049 0.24953 0.25024 Eigenvalues --- 0.25200 0.25327 0.26454 0.28365 0.29315 Eigenvalues --- 0.30517 0.31015 0.31433 0.31524 0.31583 Eigenvalues --- 0.31692 0.31753 0.31804 0.31945 0.31957 Eigenvalues --- 0.31964 0.31993 0.32021 0.32055 0.32066 Eigenvalues --- 0.32926 0.33268 0.33352 0.33479 0.33830 Eigenvalues --- 0.36476 0.36796 0.37122 0.38090 0.41683 Eigenvalues --- 0.42622 0.43026 0.43158 0.43616 0.43715 Eigenvalues --- 0.45982 0.49816 0.50299 0.50387 0.54372 Eigenvalues --- 0.56092 0.56555 0.59095 0.59356 0.61260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.07226596D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04266 -0.84253 -0.52584 0.22477 0.07344 RFO-DIIS coefs: 0.02749 Iteration 1 RMS(Cart)= 0.01921904 RMS(Int)= 0.00011224 Iteration 2 RMS(Cart)= 0.00019294 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69649 0.00017 0.00079 0.00010 0.00089 2.69737 R2 2.85278 0.00018 0.00090 -0.00000 0.00089 2.85368 R3 2.87223 0.00002 -0.00081 0.00046 -0.00035 2.87188 R4 2.08430 -0.00004 -0.00101 0.00059 -0.00042 2.08388 R5 2.71248 -0.00002 -0.00098 0.00001 -0.00097 2.71152 R6 2.74687 0.00013 0.00141 -0.00011 0.00130 2.74817 R7 2.84086 0.00013 0.00043 0.00020 0.00062 2.84148 R8 2.07758 -0.00008 -0.00045 0.00009 -0.00035 2.07723 R9 2.69627 0.00001 0.00014 -0.00043 -0.00029 2.69598 R10 2.86722 -0.00004 -0.00028 0.00005 -0.00023 2.86699 R11 2.07543 -0.00002 -0.00068 0.00045 -0.00023 2.07520 R12 2.93995 -0.00018 -0.00223 0.00072 -0.00151 2.93844 R13 2.08197 -0.00003 -0.00041 0.00023 -0.00018 2.08179 R14 2.66813 0.00053 0.00164 -0.00014 0.00151 2.66963 R15 2.70297 0.00017 0.00056 0.00006 0.00063 2.70359 R16 2.63667 0.00028 0.00072 -0.00002 0.00071 2.63737 R17 2.07515 -0.00006 -0.00071 0.00039 -0.00032 2.07483 R18 2.72893 -0.00005 -0.00070 0.00021 -0.00049 2.72844 R19 2.88487 0.00009 0.00011 -0.00004 0.00007 2.88494 R20 2.07258 -0.00001 -0.00058 0.00048 -0.00009 2.07249 R21 2.67822 0.00006 -0.00015 0.00005 -0.00010 2.67812 R22 2.08366 -0.00004 -0.00033 0.00015 -0.00018 2.08347 R23 2.06732 0.00001 -0.00069 0.00055 -0.00015 2.06717 R24 1.83760 0.00010 -0.00010 0.00014 0.00004 1.83764 R25 2.68837 -0.00005 -0.00019 -0.00000 -0.00019 2.68817 R26 2.07217 -0.00001 -0.00052 0.00036 -0.00016 2.07201 R27 2.07810 0.00000 -0.00035 0.00029 -0.00007 2.07803 R28 2.06354 0.00001 -0.00020 0.00020 0.00000 2.06354 R29 1.83406 0.00005 -0.00017 0.00015 -0.00002 1.83404 R30 2.63273 0.00029 -0.00019 0.00067 0.00047 2.63321 R31 2.65449 -0.00036 -0.00104 -0.00002 -0.00107 2.65343 R32 2.64184 -0.00022 -0.00089 0.00012 -0.00077 2.64107 R33 2.05589 -0.00001 -0.00050 0.00037 -0.00013 2.05576 R34 2.64309 0.00019 -0.00036 0.00060 0.00024 2.64333 R35 2.04810 -0.00000 -0.00033 0.00026 -0.00007 2.04802 R36 2.65680 -0.00040 -0.00135 0.00009 -0.00126 2.65554 R37 2.57569 0.00006 0.00006 0.00012 0.00019 2.57588 R38 2.61792 0.00042 0.00028 0.00058 0.00086 2.61879 R39 2.05132 -0.00001 -0.00039 0.00028 -0.00011 2.05121 R40 2.05076 -0.00002 -0.00062 0.00036 -0.00026 2.05050 R41 2.68213 -0.00006 -0.00024 0.00003 -0.00021 2.68192 R42 2.07483 -0.00000 -0.00057 0.00042 -0.00015 2.07468 R43 2.07492 -0.00001 -0.00040 0.00032 -0.00008 2.07484 R44 2.06241 0.00001 -0.00013 0.00015 0.00002 2.06243 A1 1.76950 -0.00012 -0.00043 0.00014 -0.00029 1.76922 A2 2.06961 -0.00002 -0.00037 -0.00025 -0.00063 2.06899 A3 1.90572 0.00001 0.00020 -0.00050 -0.00029 1.90543 A4 1.92885 0.00014 0.00126 -0.00010 0.00116 1.93001 A5 1.91285 -0.00004 -0.00187 0.00074 -0.00113 1.91173 A6 1.87304 0.00001 0.00093 0.00006 0.00099 1.87403 A7 1.82282 0.00013 0.00082 0.00048 0.00130 1.82412 A8 1.86335 -0.00004 0.00037 0.00003 0.00040 1.86375 A9 1.93274 -0.00000 0.00058 -0.00015 0.00043 1.93318 A10 1.91553 0.00002 0.00076 0.00006 0.00082 1.91634 A11 1.96724 0.00008 -0.00106 0.00060 -0.00046 1.96678 A12 1.85105 -0.00006 -0.00114 -0.00047 -0.00161 1.84944 A13 1.93093 0.00000 0.00045 -0.00008 0.00037 1.93130 A14 1.85607 0.00001 -0.00087 -0.00010 -0.00097 1.85509 A15 1.77356 0.00005 -0.00009 -0.00056 -0.00065 1.77291 A16 1.89851 -0.00015 -0.00132 -0.00025 -0.00157 1.89694 A17 1.93164 0.00000 -0.00067 0.00051 -0.00016 1.93149 A18 2.04451 0.00006 0.00104 -0.00083 0.00021 2.04472 A19 1.91941 -0.00004 0.00015 0.00030 0.00046 1.91986 A20 1.89287 0.00007 0.00069 0.00080 0.00149 1.89436 A21 1.84151 0.00007 0.00082 -0.00005 0.00077 1.84229 A22 1.90643 -0.00004 -0.00209 0.00124 -0.00084 1.90559 A23 2.00460 0.00008 0.00157 -0.00041 0.00115 2.00576 A24 1.86956 0.00005 0.00091 0.00004 0.00094 1.87050 A25 1.89717 -0.00011 -0.00133 0.00046 -0.00088 1.89629 A26 1.93752 -0.00005 0.00015 -0.00119 -0.00104 1.93648 A27 1.95338 -0.00001 0.00016 0.00002 0.00017 1.95355 A28 1.88477 0.00001 -0.00009 0.00027 0.00018 1.88495 A29 1.91852 0.00003 0.00048 -0.00009 0.00039 1.91891 A30 1.95771 0.00007 -0.00070 0.00048 -0.00022 1.95749 A31 1.81330 -0.00005 -0.00052 0.00027 -0.00025 1.81305 A32 1.93619 -0.00006 0.00071 -0.00097 -0.00027 1.93593 A33 2.02550 0.00008 -0.00142 0.00033 -0.00109 2.02441 A34 1.81916 -0.00013 -0.00029 0.00010 -0.00020 1.81896 A35 1.98019 0.00007 -0.00020 0.00019 -0.00001 1.98017 A36 1.93334 0.00002 -0.00179 0.00125 -0.00055 1.93280 A37 1.88739 0.00015 0.00346 -0.00134 0.00212 1.88951 A38 1.93411 0.00000 -0.00130 0.00092 -0.00039 1.93372 A39 1.90781 -0.00012 0.00020 -0.00107 -0.00087 1.90693 A40 1.93531 -0.00007 -0.00238 0.00108 -0.00131 1.93401 A41 1.90657 0.00013 0.00064 0.00038 0.00101 1.90759 A42 1.91472 -0.00003 -0.00069 0.00043 -0.00026 1.91445 A43 1.96077 -0.00006 0.00108 -0.00098 0.00011 1.96088 A44 1.86608 0.00006 0.00117 -0.00079 0.00039 1.86647 A45 1.87889 -0.00004 0.00022 -0.00015 0.00007 1.87896 A46 1.88140 0.00001 -0.00038 0.00014 -0.00025 1.88116 A47 1.98846 0.00001 -0.00019 -0.00000 -0.00019 1.98826 A48 1.94877 0.00002 0.00046 -0.00024 0.00022 1.94899 A49 1.93444 0.00002 0.00017 -0.00004 0.00013 1.93457 A50 1.85964 0.00001 0.00025 -0.00012 0.00012 1.85976 A51 1.90150 -0.00002 -0.00008 -0.00003 -0.00010 1.90140 A52 1.91296 -0.00000 -0.00041 0.00027 -0.00014 1.91282 A53 1.90587 -0.00002 -0.00041 0.00017 -0.00024 1.90563 A54 1.86322 0.00002 -0.00015 0.00008 -0.00006 1.86316 A55 2.09158 -0.00019 -0.00087 -0.00057 -0.00143 2.09015 A56 2.12032 0.00025 0.00096 0.00062 0.00159 2.12191 A57 2.07070 -0.00006 -0.00013 -0.00003 -0.00016 2.07054 A58 2.11958 0.00001 -0.00018 0.00009 -0.00009 2.11949 A59 2.08770 0.00001 0.00049 -0.00021 0.00029 2.08799 A60 2.07590 -0.00002 -0.00031 0.00011 -0.00020 2.07571 A61 2.08249 0.00003 0.00051 -0.00017 0.00034 2.08282 A62 2.08595 -0.00002 -0.00083 0.00039 -0.00044 2.08552 A63 2.11473 -0.00001 0.00032 -0.00022 0.00009 2.11483 A64 2.08903 -0.00002 -0.00043 0.00012 -0.00031 2.08872 A65 2.17752 -0.00007 0.00001 -0.00027 -0.00026 2.17726 A66 2.01662 0.00009 0.00041 0.00015 0.00056 2.01718 A67 2.09823 0.00001 0.00022 -0.00004 0.00017 2.09841 A68 2.06552 0.00012 0.00095 0.00007 0.00102 2.06654 A69 2.11942 -0.00013 -0.00116 -0.00003 -0.00120 2.11823 A70 2.10632 0.00002 0.00001 0.00003 0.00003 2.10635 A71 2.08479 0.00008 0.00006 0.00022 0.00029 2.08508 A72 2.09187 -0.00010 -0.00007 -0.00025 -0.00032 2.09155 A73 2.06504 0.00002 -0.00017 0.00023 0.00006 2.06510 A74 1.94675 0.00002 0.00031 -0.00011 0.00021 1.94695 A75 1.94687 0.00001 0.00010 0.00006 0.00016 1.94703 A76 1.84807 0.00001 0.00041 -0.00029 0.00012 1.84819 A77 1.90571 -0.00001 0.00013 -0.00008 0.00005 1.90576 A78 1.90785 -0.00002 -0.00054 0.00022 -0.00032 1.90753 A79 1.90737 -0.00000 -0.00045 0.00020 -0.00024 1.90713 D1 0.70080 -0.00008 -0.00159 -0.00197 -0.00356 0.69723 D2 2.81469 -0.00001 -0.00052 -0.00214 -0.00266 2.81203 D3 -1.31712 0.00001 0.00065 -0.00268 -0.00204 -1.31916 D4 -0.75257 0.00002 -0.00094 -0.00095 -0.00190 -0.75446 D5 -2.91994 0.00000 -0.00146 0.00044 -0.00103 -2.92097 D6 1.28536 0.00000 -0.00109 -0.00069 -0.00178 1.28358 D7 -2.96235 0.00005 -0.00090 -0.00069 -0.00159 -2.96394 D8 1.15346 0.00003 -0.00143 0.00071 -0.00072 1.15275 D9 -0.92442 0.00003 -0.00105 -0.00042 -0.00147 -0.92589 D10 1.26008 -0.00004 -0.00165 -0.00116 -0.00281 1.25727 D11 -0.90729 -0.00006 -0.00217 0.00023 -0.00194 -0.90923 D12 -2.98518 -0.00006 -0.00180 -0.00090 -0.00270 -2.98787 D13 -3.11001 0.00007 -0.00080 0.00006 -0.00073 -3.11074 D14 1.12420 -0.00007 -0.00467 0.00152 -0.00315 1.12105 D15 -1.02908 0.00002 -0.00341 0.00183 -0.00158 -1.03065 D16 -1.07932 0.00001 -0.00062 0.00000 -0.00062 -1.07994 D17 -3.12829 -0.00013 -0.00450 0.00146 -0.00304 -3.13133 D18 1.00162 -0.00005 -0.00323 0.00177 -0.00147 1.00015 D19 1.00565 0.00006 -0.00160 0.00088 -0.00072 1.00493 D20 -1.04332 -0.00008 -0.00548 0.00234 -0.00315 -1.04647 D21 3.08659 -0.00000 -0.00422 0.00265 -0.00157 3.08502 D22 -0.39505 0.00010 0.00343 0.00424 0.00767 -0.38738 D23 -2.54253 0.00003 0.00413 0.00358 0.00771 -2.53482 D24 1.60377 0.00001 0.00267 0.00374 0.00641 1.61018 D25 -0.09463 -0.00014 -0.00422 -0.00494 -0.00915 -0.10378 D26 2.03122 -0.00012 -0.00388 -0.00474 -0.00862 2.02260 D27 -2.13663 -0.00011 -0.00471 -0.00480 -0.00950 -2.14613 D28 -2.47215 -0.00003 -0.02607 -0.00045 -0.02653 -2.49867 D29 0.70663 -0.00004 -0.02509 -0.00120 -0.02629 0.68034 D30 1.72494 -0.00003 -0.02624 -0.00079 -0.02703 1.69791 D31 -1.37947 -0.00005 -0.02526 -0.00154 -0.02680 -1.40626 D32 -0.34428 0.00000 -0.02441 -0.00054 -0.02495 -0.36923 D33 2.83450 -0.00002 -0.02342 -0.00129 -0.02471 2.80979 D34 0.51339 0.00011 0.00320 0.00357 0.00676 0.52015 D35 2.57877 -0.00001 0.00204 0.00244 0.00448 2.58325 D36 -1.53343 0.00010 0.00395 0.00315 0.00709 -1.52634 D37 -1.01522 -0.00000 0.00106 -0.00062 0.00044 -1.01478 D38 0.98938 0.00008 0.00156 -0.00003 0.00153 0.99091 D39 -3.10415 0.00004 0.00124 -0.00092 0.00032 -3.10382 D40 -3.01210 0.00001 0.00149 0.00078 0.00228 -3.00983 D41 -1.00750 0.00009 0.00199 0.00138 0.00337 -1.00413 D42 1.18216 0.00005 0.00167 0.00048 0.00216 1.18432 D43 1.08678 -0.00004 -0.00011 0.00032 0.00021 1.08699 D44 3.09138 0.00004 0.00038 0.00092 0.00130 3.09268 D45 -1.00215 0.00000 0.00007 0.00002 0.00009 -1.00205 D46 0.95021 0.00006 0.00169 -0.00012 0.00157 0.95178 D47 -1.21295 -0.00004 0.00253 -0.00092 0.00161 -1.21133 D48 2.95575 0.00001 0.00144 0.00016 0.00160 2.95735 D49 -1.07968 0.00004 0.00325 -0.00153 0.00173 -1.07795 D50 3.04035 -0.00005 0.00410 -0.00233 0.00177 3.04212 D51 0.92586 -0.00001 0.00300 -0.00125 0.00176 0.92762 D52 3.10872 0.00013 0.00330 -0.00038 0.00292 3.11164 D53 0.94557 0.00004 0.00414 -0.00118 0.00296 0.94853 D54 -1.16892 0.00008 0.00305 -0.00010 0.00294 -1.16597 D55 -0.99831 0.00007 0.01888 -0.00137 0.01750 -0.98080 D56 -3.05606 0.00001 0.01779 -0.00137 0.01642 -3.03965 D57 1.17508 0.00004 0.01741 -0.00101 0.01641 1.19148 D58 -1.03009 -0.00001 -0.00187 0.00086 -0.00101 -1.03110 D59 1.09160 0.00005 -0.00237 0.00156 -0.00082 1.09079 D60 -3.09919 -0.00001 -0.00221 0.00080 -0.00141 -3.10059 D61 -2.90909 0.00001 -0.00274 0.00186 -0.00088 -2.90997 D62 1.21356 -0.00003 -0.00242 0.00134 -0.00108 1.21248 D63 -0.80563 0.00002 -0.00179 0.00133 -0.00046 -0.80608 D64 1.03849 -0.00009 0.00081 -0.00072 0.00009 1.03857 D65 -3.13265 -0.00001 0.00212 -0.00111 0.00101 -3.13164 D66 -1.04193 -0.00005 0.00375 -0.00271 0.00104 -1.04089 D67 -1.20325 0.00002 -0.00121 -0.00022 -0.00143 -1.20468 D68 0.96693 -0.00001 -0.00102 -0.00045 -0.00148 0.96546 D69 3.02267 0.00000 -0.00078 -0.00017 -0.00095 3.02172 D70 3.07115 0.00004 -0.00293 0.00041 -0.00252 3.06862 D71 -1.04186 0.00001 -0.00274 0.00017 -0.00257 -1.04443 D72 1.01388 0.00003 -0.00250 0.00045 -0.00204 1.01183 D73 0.96396 0.00001 -0.00355 0.00073 -0.00281 0.96115 D74 3.13414 -0.00002 -0.00335 0.00049 -0.00286 3.13128 D75 -1.09331 -0.00000 -0.00312 0.00078 -0.00233 -1.09564 D76 0.93304 0.00009 -0.00047 0.00289 0.00242 0.93546 D77 -1.20598 0.00002 -0.00033 0.00231 0.00198 -1.20400 D78 3.01970 0.00006 -0.00194 0.00353 0.00159 3.02129 D79 -1.07787 0.00000 0.00155 -0.00019 0.00136 -1.07651 D80 1.04554 0.00000 0.00189 -0.00042 0.00147 1.04702 D81 3.11715 -0.00001 0.00163 -0.00030 0.00133 3.11847 D82 -3.09758 -0.00002 0.00168 -0.00069 0.00099 -3.09659 D83 0.04238 -0.00002 0.00183 -0.00082 0.00100 0.04339 D84 0.00788 0.00000 0.00074 0.00005 0.00079 0.00868 D85 -3.13535 0.00000 0.00090 -0.00008 0.00081 -3.13453 D86 3.09975 0.00002 -0.00115 0.00047 -0.00069 3.09907 D87 -0.06403 0.00003 -0.00091 0.00062 -0.00029 -0.06432 D88 -0.00508 0.00000 -0.00016 -0.00026 -0.00043 -0.00551 D89 3.11431 0.00002 0.00008 -0.00010 -0.00003 3.11429 D90 -0.00373 -0.00000 -0.00064 0.00011 -0.00053 -0.00426 D91 -3.14012 0.00000 0.00020 0.00004 0.00023 -3.13988 D92 3.13948 -0.00000 -0.00079 0.00024 -0.00055 3.13893 D93 0.00310 0.00000 0.00005 0.00017 0.00021 0.00331 D94 -0.00328 0.00000 -0.00004 -0.00007 -0.00011 -0.00339 D95 -3.13851 0.00000 0.00028 0.00016 0.00044 -3.13807 D96 3.13302 -0.00000 -0.00090 0.00001 -0.00089 3.13213 D97 -0.00221 -0.00000 -0.00058 0.00024 -0.00034 -0.00255 D98 0.00601 -0.00000 0.00061 -0.00014 0.00047 0.00648 D99 -3.13091 -0.00000 0.00021 0.00017 0.00038 -3.13053 D100 -3.14138 0.00000 0.00032 -0.00035 -0.00003 -3.14141 D101 0.00489 0.00000 -0.00009 -0.00003 -0.00012 0.00477 D102 -0.00598 0.00001 -0.00549 0.00086 -0.00464 -0.01061 D103 -3.14144 0.00001 -0.00518 0.00107 -0.00411 3.13764 D104 -0.00178 -0.00000 -0.00051 0.00031 -0.00020 -0.00198 D105 -3.12109 -0.00002 -0.00075 0.00015 -0.00060 -3.12170 D106 3.13498 0.00000 -0.00009 -0.00001 -0.00010 3.13488 D107 0.01568 -0.00002 -0.00032 -0.00018 -0.00051 0.01517 D108 -1.06338 -0.00001 0.00610 -0.00158 0.00452 -1.05885 D109 1.07286 -0.00001 0.00656 -0.00172 0.00484 1.07770 D110 -3.13710 0.00000 0.00633 -0.00161 0.00471 -3.13239 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.084735 0.001800 NO RMS Displacement 0.019259 0.001200 NO Predicted change in Energy=-1.029350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100363 -0.022870 0.035924 2 8 0 -0.108603 -0.011538 1.463245 3 6 0 1.278031 0.022452 1.830603 4 8 0 2.025844 -0.496078 0.696229 5 6 0 1.057276 -0.950135 -0.247721 6 6 0 1.418505 -0.841255 -1.717207 7 6 0 0.124669 -1.216868 -2.493598 8 8 0 -0.991333 -0.417445 -2.090722 9 6 0 -1.349333 -0.488872 -0.693806 10 6 0 -2.559668 0.412613 -0.463460 11 8 0 -3.017053 0.309466 0.873930 12 1 0 -2.261185 0.483199 1.460543 13 1 0 -2.300415 1.448143 -0.739202 14 1 0 -3.384328 0.094235 -1.107812 15 1 0 -1.604575 -1.516844 -0.409364 16 8 0 -0.109749 -2.579996 -2.307219 17 6 0 -1.081651 -3.124330 -3.191906 18 1 0 -2.062134 -2.652754 -3.055900 19 1 0 -0.769195 -3.002603 -4.239178 20 1 0 -1.151990 -4.189048 -2.959867 21 1 0 0.245844 -0.982018 -3.559274 22 1 0 1.648094 0.209250 -1.956640 23 8 0 2.462133 -1.695121 -2.138515 24 1 0 3.227238 -1.501481 -1.573670 25 1 0 0.781874 -1.991087 -0.032074 26 6 0 1.515243 -0.764031 3.090021 27 6 0 2.447799 -0.312770 4.021878 28 6 0 2.734709 -1.043077 5.178424 29 6 0 2.068183 -2.251014 5.409182 30 6 0 1.119201 -2.710482 4.480172 31 6 0 0.849526 -1.975453 3.336731 32 1 0 0.102204 -2.326798 2.632840 33 1 0 0.606696 -3.645157 4.684940 34 8 0 2.258825 -3.047760 6.498623 35 6 0 3.208245 -2.641405 7.472089 36 1 0 4.215770 -2.560280 7.043560 37 1 0 2.932077 -1.682039 7.929101 38 1 0 3.203439 -3.419552 8.237333 39 1 0 3.464637 -0.661684 5.882907 40 1 0 2.968224 0.626996 3.850288 41 1 0 1.604286 1.064507 1.956956 42 1 0 0.138433 0.988556 -0.332909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427389 0.000000 3 C 2.263381 1.434873 0.000000 4 O 2.276112 2.319258 1.454270 0.000000 5 C 1.510101 2.273245 2.305231 1.426651 0.000000 6 C 2.459712 3.624329 3.654131 2.512504 1.517145 7 C 2.806199 4.142927 4.643799 3.782724 2.446399 8 O 2.339261 3.684380 4.551957 4.108118 2.806637 9 C 1.519733 2.533797 3.679284 3.650215 2.490687 10 C 2.547000 3.146397 4.488082 4.816380 3.871164 11 O 3.052832 2.984865 4.409688 5.109921 4.409633 12 H 2.637195 2.208706 3.588214 4.463382 3.998099 13 H 2.757704 3.432999 4.630526 4.955500 4.155404 14 H 3.479407 4.165561 5.511536 5.733498 4.643093 15 H 2.166309 2.830291 3.961856 3.929917 2.726305 16 O 3.468328 4.562168 5.081362 4.233695 2.874008 17 C 4.582670 5.683900 6.379336 5.628661 4.239146 18 H 4.508238 5.587037 6.495486 5.953259 4.529404 19 H 5.253822 6.473058 7.084090 6.201060 4.845652 20 H 5.238103 6.172857 6.825711 6.091280 4.767300 21 H 3.737014 5.127685 5.578991 4.638301 3.409665 22 H 2.661070 3.851018 3.809862 2.770901 2.147939 23 O 3.753797 4.734533 4.483977 3.108669 2.470572 24 H 3.981208 4.750854 4.208427 2.758011 2.602087 25 H 2.157972 2.635819 2.787485 2.076761 1.098149 26 C 3.533696 2.418578 1.503649 2.462266 3.374150 27 C 4.739725 3.629398 2.506475 3.357319 4.535335 28 C 5.960181 4.790725 3.803310 4.570752 5.680270 29 C 6.207988 5.032303 4.312681 5.029267 5.891924 30 C 5.334973 4.230089 3.809774 4.477032 5.045358 31 C 3.950974 2.878355 2.538438 3.247235 3.733998 32 H 3.477512 2.602465 2.746840 3.286700 3.332416 33 H 5.935844 4.908581 4.695668 5.276410 5.638911 34 O 7.515464 6.338643 5.672616 6.342960 7.166373 35 C 8.549863 7.350095 6.530561 7.205053 8.190393 36 H 8.612457 7.505745 6.517342 7.024623 8.107492 37 H 8.616889 7.337820 6.544680 7.385270 8.420866 38 H 9.471835 8.274808 7.523349 8.173230 9.093964 39 H 6.877828 5.720502 4.655154 5.385089 6.592662 40 H 4.938413 3.946209 2.702102 3.478141 4.788815 41 H 2.789011 2.082213 1.099221 2.050018 3.036216 42 H 1.102744 2.070600 2.629225 2.612582 2.147104 6 7 8 9 10 6 C 0.000000 7 C 1.554954 0.000000 8 O 2.475166 1.430681 0.000000 9 C 2.971944 2.437604 1.443829 0.000000 10 C 4.355448 3.739296 2.407624 1.526645 0.000000 11 O 5.264250 4.851841 3.663483 2.424135 1.417199 12 H 5.039087 4.921154 3.877521 2.533301 1.948297 13 H 4.475288 4.007646 2.649664 2.158389 1.102527 14 H 4.930894 3.994053 2.637111 2.156993 1.093901 15 H 3.362423 2.724757 2.100407 1.096714 2.153586 16 O 2.388910 1.395638 2.345354 2.917614 4.284537 17 C 3.692960 2.362467 2.923695 3.641126 4.705201 18 H 4.145899 2.675828 2.659848 3.281762 4.045338 19 H 3.977159 2.652337 3.368717 4.384640 5.396809 20 H 4.399928 3.268197 3.873785 4.343418 5.421152 21 H 2.188186 1.097954 2.001498 3.316427 4.404538 22 H 1.101635 2.154753 2.716118 3.326664 4.469474 23 O 1.412708 2.412166 3.682549 4.250822 5.697967 24 H 1.930807 3.248570 4.386208 4.769124 6.195531 25 H 2.137074 2.662787 3.139848 2.690090 4.138813 26 C 4.808821 5.771963 5.765686 4.753825 5.533228 27 C 5.854557 6.976084 7.014446 6.056970 6.761594 28 C 7.023023 8.105704 8.192392 7.174233 7.872758 29 C 7.293485 8.203697 8.304889 7.213253 7.937244 30 C 6.480054 7.200934 7.272484 6.148110 6.908495 31 C 5.210800 5.923986 5.939141 4.825985 5.636215 32 H 4.781464 5.245266 5.210902 4.068354 4.917013 33 H 7.036220 7.593441 7.673423 6.535985 7.279931 34 O 8.548372 9.421615 9.552954 8.443799 9.146729 35 C 9.533461 10.528659 10.678474 9.596184 10.274667 36 H 9.355788 10.464189 10.730367 9.753355 10.540399 37 H 9.800463 10.804193 10.834630 9.700961 10.246068 38 H 10.436784 11.379082 11.544586 10.444226 11.117675 39 H 7.872778 9.034902 9.137509 8.152136 8.816050 40 H 5.962750 7.192394 7.215577 6.366730 7.015125 41 H 4.143177 5.215493 5.031612 4.261853 4.860235 42 H 2.627370 3.087501 2.518554 2.127554 2.761974 11 12 13 14 15 11 O 0.000000 12 H 0.972437 0.000000 13 H 2.100560 2.402402 0.000000 14 H 2.026948 2.830051 1.773078 0.000000 15 H 2.641467 2.815646 3.063353 2.500185 0.000000 16 O 5.188557 5.311108 4.845988 4.394651 2.639441 17 C 5.662840 6.004235 5.329977 4.472687 3.255764 18 H 5.013002 5.502007 4.716060 3.617899 2.916128 19 H 6.493577 6.845704 5.865459 5.121990 4.191994 20 H 6.197830 6.526885 6.166697 5.173003 3.721636 21 H 5.654001 5.799191 4.510202 4.510669 3.692157 22 H 5.457634 5.199485 4.313668 5.104803 3.994161 23 O 6.566177 6.325190 5.875376 6.200423 4.422653 24 H 6.947046 6.577856 6.320726 6.817341 4.970137 25 H 4.532686 4.196452 4.672135 4.781530 2.462193 26 C 5.158019 4.297928 5.840882 6.508780 4.748230 27 C 6.337299 5.419274 6.950844 7.777729 6.124332 28 C 7.310322 6.411795 8.159470 8.846064 7.090643 29 C 7.279024 6.466150 8.400657 8.814833 6.919801 30 C 6.263679 5.544797 7.498654 7.705438 5.722875 31 C 5.122175 4.386522 6.185174 6.477893 4.501796 32 H 4.446732 3.854345 5.602984 5.657719 3.581080 33 H 6.579848 5.972002 7.988387 7.966637 5.947384 34 O 8.410887 7.634161 9.663639 9.978735 8.061628 35 C 9.539270 8.707267 10.700236 11.160665 9.302966 36 H 9.930434 9.076552 10.913272 11.456562 9.513741 37 H 9.441063 8.573242 10.597948 11.167718 9.494130 38 H 10.335366 9.540360 11.600217 11.961484 10.074853 39 H 8.248957 7.324828 9.029924 9.815798 8.125324 40 H 6.692016 5.751372 7.035358 8.075983 6.606904 41 H 4.806226 3.940331 4.760581 5.934686 4.749698 42 H 3.445971 3.038095 2.514811 3.716198 3.053023 16 17 18 19 20 16 O 0.000000 17 C 1.422521 0.000000 18 H 2.092278 1.096462 0.000000 19 H 2.084689 1.099648 1.787241 0.000000 20 H 2.025158 1.091977 1.788235 1.786286 0.000000 21 H 2.060975 2.546901 2.893355 2.361216 3.549404 22 H 3.315540 4.482204 4.813027 4.622690 5.309610 23 O 2.725076 3.963670 4.714620 4.069861 4.467233 24 H 3.582843 4.880456 5.612476 5.032869 5.321859 25 H 2.513582 3.839467 4.203536 4.596597 4.140391 26 C 5.921868 7.195656 7.357802 7.996688 7.446208 27 C 7.192971 8.508852 8.712632 9.264410 8.759496 28 C 8.154012 9.431788 9.664619 10.237592 9.551719 29 C 8.024616 9.201242 9.427541 10.084961 9.174229 30 C 6.898988 7.992234 8.180258 8.926278 7.918248 31 C 5.756723 6.904525 7.057070 7.814710 6.968014 32 H 4.951083 5.997102 6.095275 6.959934 6.026554 33 H 7.109020 8.072576 8.247917 9.052394 7.863325 34 O 9.130816 10.250414 10.493599 11.156671 10.119250 35 C 10.327039 11.504660 11.773512 12.373531 11.411948 36 H 10.302795 11.538873 11.892003 12.342840 11.468840 37 H 10.716403 11.910794 12.105977 12.787115 11.896820 38 H 11.084658 12.209695 12.484044 13.100343 12.039068 39 H 9.139711 10.444404 10.696347 11.218816 10.580652 40 H 7.594314 8.947985 9.151869 9.621941 9.303153 41 H 5.865450 7.160405 7.238052 7.782472 7.705326 42 H 4.085836 5.155414 5.051367 5.657921 5.947577 21 22 23 24 25 21 H 0.000000 22 H 2.440053 0.000000 23 O 2.727454 2.079030 0.000000 24 H 3.619554 2.359442 0.970532 0.000000 25 H 3.707653 3.048897 2.710712 2.931900 0.000000 26 C 6.772888 5.141373 5.394545 5.022427 3.433798 27 C 7.922774 6.054313 6.313599 5.773276 4.693248 28 C 9.085457 7.325175 7.350990 6.785536 5.644605 29 C 9.239289 7.777192 7.578387 7.117966 5.597269 30 C 8.269403 7.087815 6.829454 6.523382 4.581668 31 C 6.993299 5.781905 5.714666 5.476332 3.369520 32 H 6.338087 5.466685 5.360421 5.304877 2.770635 33 H 8.671193 7.749294 7.335178 7.115673 5.001686 34 O 10.463301 9.081441 8.744776 8.275912 6.778491 35 C 11.542112 9.973026 9.685858 9.117322 7.913447 36 H 11.431155 9.760474 9.387984 8.738130 7.885443 37 H 11.818995 10.146599 10.078587 9.509069 8.252223 38 H 12.403583 10.931806 10.544260 9.996767 8.734276 39 H 9.980883 8.094248 8.149614 7.507474 6.629594 40 H 8.056171 5.969729 6.443145 5.832395 5.167903 41 H 6.038412 4.006197 5.012418 4.656565 3.737547 42 H 3.782080 2.350084 3.982702 4.156981 3.063134 26 27 28 29 30 26 C 0.000000 27 C 1.393433 0.000000 28 C 2.434418 1.397593 0.000000 29 C 2.809870 2.413610 1.398791 0.000000 30 C 2.424467 2.779250 2.424388 1.405253 0.000000 31 C 1.404133 2.405914 2.795545 2.419940 1.385803 32 H 2.155906 3.389329 3.880466 3.402777 2.143392 33 H 3.416155 3.864469 3.397467 2.145718 1.085453 34 O 4.169760 3.694611 2.447068 1.363096 2.342358 35 C 5.058983 4.231404 2.835452 2.389086 3.649718 36 H 5.113691 4.160239 2.823859 2.716426 4.022718 37 H 5.125120 4.168431 2.830804 2.723974 4.029804 38 H 6.032961 5.290856 3.901828 3.263851 4.354662 39 H 3.407466 2.149216 1.083768 2.168056 3.415597 40 H 2.150376 1.087862 2.146537 3.394579 3.867092 41 H 2.152979 2.621509 4.012185 4.808924 4.566451 42 H 4.084559 5.098116 6.422070 6.869524 6.149028 31 32 33 34 35 31 C 0.000000 32 H 1.085078 0.000000 33 H 2.159756 2.490722 0.000000 34 O 3.624020 4.484983 2.525046 0.000000 35 C 4.807102 5.758888 3.942559 1.419211 0.000000 36 H 5.041250 6.035759 4.445837 2.089074 1.097874 37 H 5.051037 6.039393 4.448124 2.089194 1.097958 38 H 5.625142 6.497854 4.406071 2.013365 1.091391 39 H 3.879150 4.964020 4.301635 2.743437 2.551574 40 H 3.394903 4.291987 4.952247 4.584840 4.884414 41 H 3.422690 3.770149 5.533356 6.161648 6.835435 42 H 4.770458 4.448433 6.846122 8.213266 9.138838 36 37 38 39 40 36 H 0.000000 37 H 1.789793 0.000000 38 H 1.785569 1.785384 0.000000 39 H 2.348613 2.347691 3.635572 0.000000 40 H 4.681035 4.687181 5.972942 2.457369 0.000000 41 H 6.769969 6.706196 7.880813 4.674798 2.374121 42 H 9.145011 9.121258 10.113097 7.240394 5.063357 41 42 41 H 0.000000 42 H 2.719922 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 -1.500672 0.700026 -0.767390 2 8 0 -0.182101 1.236625 -0.663130 3 6 0 0.653843 0.264116 -1.306781 4 8 0 -0.072462 -0.995573 -1.282992 5 6 0 -1.247082 -0.765616 -0.506641 6 6 0 -2.490593 -1.548685 -0.883753 7 6 0 -3.635455 -0.957829 -0.013086 8 8 0 -3.749810 0.459502 -0.171011 9 6 0 -2.576419 1.230392 0.165922 10 6 0 -2.895601 2.707338 -0.051789 11 8 0 -1.809739 3.522344 0.354564 12 1 0 -1.012693 3.205188 -0.103437 13 1 0 -3.169197 2.869192 -1.107495 14 1 0 -3.755361 2.992885 0.561313 15 1 0 -2.294129 1.071941 1.213771 16 8 0 -3.400499 -1.322357 1.313458 17 6 0 -4.511687 -1.109165 2.175650 18 1 0 -4.789317 -0.049528 2.223797 19 1 0 -5.382854 -1.691636 1.842450 20 1 0 -4.207449 -1.453436 3.166271 21 1 0 -4.604700 -1.340444 -0.359022 22 1 0 -2.742829 -1.342612 -1.936137 23 8 0 -2.413516 -2.939053 -0.645673 24 1 0 -1.635460 -3.262596 -1.127212 25 1 0 -1.034408 -0.938962 0.556680 26 6 0 1.990980 0.175604 -0.624734 27 6 0 3.141730 -0.030909 -1.382878 28 6 0 4.395380 -0.171824 -0.781404 29 6 0 4.499224 -0.099133 0.611632 30 6 0 3.346083 0.117981 1.384848 31 6 0 2.110274 0.251912 0.772240 32 1 0 1.226722 0.437864 1.374031 33 1 0 3.451892 0.181241 2.463278 34 8 0 5.663177 -0.217108 1.311151 35 6 0 6.863389 -0.442503 0.588069 36 1 0 6.820212 -1.379018 0.016754 37 1 0 7.084319 0.387601 -0.095764 38 1 0 7.654538 -0.512866 1.336579 39 1 0 5.269988 -0.329740 -1.401627 40 1 0 3.068972 -0.086061 -2.466902 41 1 0 0.776301 0.522513 -2.368158 42 1 0 -1.865312 0.833210 -1.799545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5249961 0.1316490 0.1215753 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 1923.2789461557 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-13362/513769/Gau-27685.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002854 -0.000200 -0.000486 Ang= 0.33 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) = -1110.12396614 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027679 -0.000064914 -0.000154260 2 8 0.000058802 0.000111898 -0.000101413 3 6 0.000120766 -0.000075967 0.000105262 4 8 -0.000066052 0.000326584 -0.000179659 5 6 0.000073375 -0.000183272 0.000153082 6 6 -0.000095510 0.000116382 0.000114946 7 6 -0.000056278 0.000062047 0.000035360 8 8 0.000011273 -0.000011398 -0.000043875 9 6 0.000065933 0.000036913 -0.000008040 10 6 0.000060346 -0.000121012 -0.000053434 11 8 -0.000084812 -0.000032804 0.000053906 12 1 0.000025386 0.000112548 0.000065932 13 1 -0.000034812 0.000024837 0.000036588 14 1 -0.000070363 0.000023438 -0.000037243 15 1 -0.000116066 -0.000009825 0.000001980 16 8 -0.000018309 -0.000072094 -0.000037984 17 6 0.000040444 -0.000016286 0.000015364 18 1 -0.000033383 0.000025801 0.000002469 19 1 0.000001575 0.000009110 -0.000032829 20 1 0.000012212 -0.000018146 0.000008513 21 1 0.000004674 -0.000034179 -0.000042189 22 1 0.000075948 -0.000007021 -0.000029117 23 8 0.000036674 -0.000053287 -0.000037315 24 1 0.000068283 0.000023668 0.000012559 25 1 -0.000028418 -0.000047379 0.000048928 26 6 -0.000365958 -0.000372849 -0.000203915 27 6 0.000198829 0.000045723 0.000259898 28 6 0.000136608 0.000279684 -0.000095668 29 6 -0.000270307 -0.000237610 -0.000050310 30 6 0.000131882 -0.000134181 0.000316970 31 6 0.000036764 0.000335248 -0.000184204 32 1 -0.000029929 -0.000060424 -0.000009850 33 1 -0.000031606 -0.000017092 -0.000018494 34 8 0.000107022 -0.000016918 0.000001225 35 6 -0.000076754 -0.000020139 0.000031938 36 1 0.000043821 0.000002538 -0.000020833 37 1 0.000006790 0.000041973 -0.000003897 38 1 -0.000014504 -0.000012695 0.000011666 39 1 0.000017757 -0.000016883 0.000038304 40 1 0.000022202 0.000028874 -0.000031035 41 1 0.000041197 -0.000036517 0.000036040 42 1 -0.000033182 0.000065626 0.000024635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372849 RMS 0.000107149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322376 RMS 0.000055011 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 3 4 5 6 7 8 9 DE= -1.48D-05 DEPred=-1.03D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 1.4270D+00 2.2936D-01 Trust test= 1.44D+00 RLast= 7.65D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00480 0.00638 0.00963 0.01127 Eigenvalues --- 0.01210 0.01346 0.01468 0.01495 0.01520 Eigenvalues --- 0.01729 0.01902 0.01984 0.02645 0.02785 Eigenvalues --- 0.02807 0.02820 0.02830 0.02840 0.02848 Eigenvalues --- 0.02856 0.03027 0.03106 0.04322 0.04506 Eigenvalues --- 0.04778 0.05105 0.05153 0.05224 0.05480 Eigenvalues --- 0.05793 0.05856 0.06437 0.06505 0.06858 Eigenvalues --- 0.07231 0.07411 0.07615 0.08260 0.09076 Eigenvalues --- 0.09828 0.10060 0.10112 0.10167 0.10605 Eigenvalues --- 0.10667 0.11767 0.13463 0.14450 0.14889 Eigenvalues --- 0.15635 0.15986 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16033 0.16082 Eigenvalues --- 0.16114 0.16432 0.16700 0.17188 0.18095 Eigenvalues --- 0.19317 0.19860 0.21303 0.22001 0.22900 Eigenvalues --- 0.23678 0.23903 0.23990 0.24740 0.24987 Eigenvalues --- 0.25025 0.25304 0.26694 0.28358 0.29318 Eigenvalues --- 0.30522 0.31050 0.31374 0.31522 0.31591 Eigenvalues --- 0.31686 0.31756 0.31806 0.31943 0.31957 Eigenvalues --- 0.31967 0.31995 0.32022 0.32055 0.32076 Eigenvalues --- 0.33028 0.33272 0.33363 0.33483 0.34886 Eigenvalues --- 0.36457 0.36822 0.37101 0.38139 0.41451 Eigenvalues --- 0.42659 0.43044 0.43160 0.43513 0.43872 Eigenvalues --- 0.45321 0.49799 0.50275 0.50435 0.53594 Eigenvalues --- 0.56068 0.56604 0.58936 0.59308 0.61266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.23492880D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78504 -0.63724 -0.09394 -0.34540 0.21710 RFO-DIIS coefs: 0.07906 -0.00462 Iteration 1 RMS(Cart)= 0.01559387 RMS(Int)= 0.00005143 Iteration 2 RMS(Cart)= 0.00010228 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69737 -0.00000 0.00091 -0.00027 0.00064 2.69802 R2 2.85368 0.00003 0.00119 -0.00060 0.00059 2.85426 R3 2.87188 0.00008 -0.00028 0.00021 -0.00006 2.87182 R4 2.08388 0.00004 -0.00057 0.00038 -0.00019 2.08369 R5 2.71152 0.00005 -0.00043 0.00010 -0.00034 2.71118 R6 2.74817 -0.00003 0.00085 -0.00027 0.00057 2.74875 R7 2.84148 0.00010 0.00067 -0.00003 0.00063 2.84212 R8 2.07723 -0.00002 -0.00046 0.00018 -0.00027 2.07695 R9 2.69598 -0.00003 -0.00009 -0.00032 -0.00041 2.69557 R10 2.86699 -0.00001 -0.00029 0.00002 -0.00027 2.86672 R11 2.07520 0.00006 -0.00038 0.00037 -0.00001 2.07519 R12 2.93844 0.00010 -0.00186 0.00105 -0.00081 2.93763 R13 2.08179 0.00002 -0.00030 0.00018 -0.00012 2.08167 R14 2.66963 0.00010 0.00207 -0.00097 0.00110 2.67073 R15 2.70359 0.00004 0.00067 -0.00037 0.00031 2.70391 R16 2.63737 0.00006 0.00110 -0.00064 0.00047 2.63784 R17 2.07483 0.00003 -0.00050 0.00040 -0.00010 2.07473 R18 2.72844 0.00005 -0.00051 0.00034 -0.00016 2.72828 R19 2.88494 0.00010 0.00038 -0.00013 0.00024 2.88519 R20 2.07249 0.00004 -0.00026 0.00029 0.00003 2.07252 R21 2.67812 0.00013 0.00004 0.00010 0.00014 2.67826 R22 2.08347 0.00001 -0.00026 0.00017 -0.00009 2.08339 R23 2.06717 0.00007 -0.00026 0.00029 0.00003 2.06720 R24 1.83764 0.00008 0.00009 -0.00001 0.00008 1.83772 R25 2.68817 -0.00001 -0.00023 0.00006 -0.00017 2.68800 R26 2.07201 0.00004 -0.00026 0.00026 -0.00000 2.07201 R27 2.07803 0.00003 -0.00014 0.00017 0.00003 2.07807 R28 2.06354 0.00002 -0.00003 0.00006 0.00003 2.06356 R29 1.83404 0.00007 -0.00003 0.00007 0.00004 1.83408 R30 2.63321 0.00032 0.00047 0.00026 0.00072 2.63393 R31 2.65343 -0.00010 -0.00124 0.00035 -0.00089 2.65254 R32 2.64107 -0.00005 -0.00090 0.00028 -0.00063 2.64044 R33 2.05576 0.00004 -0.00024 0.00023 -0.00001 2.05575 R34 2.64333 0.00026 0.00018 0.00033 0.00051 2.64384 R35 2.04802 0.00003 -0.00014 0.00014 0.00000 2.04803 R36 2.65554 -0.00008 -0.00148 0.00052 -0.00097 2.65458 R37 2.57588 0.00003 0.00017 -0.00002 0.00015 2.57602 R38 2.61879 0.00030 0.00093 -0.00002 0.00090 2.61969 R39 2.05121 0.00003 -0.00021 0.00017 -0.00003 2.05118 R40 2.05050 0.00005 -0.00032 0.00025 -0.00007 2.05043 R41 2.68192 -0.00001 -0.00026 0.00011 -0.00016 2.68176 R42 2.07468 0.00005 -0.00024 0.00025 0.00001 2.07469 R43 2.07484 0.00003 -0.00018 0.00020 0.00001 2.07485 R44 2.06243 0.00002 -0.00000 0.00005 0.00004 2.06247 A1 1.76922 -0.00008 -0.00069 0.00035 -0.00035 1.76887 A2 2.06899 0.00001 -0.00060 -0.00000 -0.00060 2.06839 A3 1.90543 0.00001 -0.00026 0.00006 -0.00019 1.90523 A4 1.93001 0.00008 0.00180 -0.00081 0.00099 1.93101 A5 1.91173 0.00001 -0.00151 0.00098 -0.00054 1.91119 A6 1.87403 -0.00002 0.00102 -0.00042 0.00059 1.87462 A7 1.82412 0.00010 0.00168 0.00015 0.00180 1.82592 A8 1.86375 -0.00007 0.00009 0.00009 0.00015 1.86390 A9 1.93318 -0.00001 0.00024 -0.00021 0.00004 1.93322 A10 1.91634 0.00002 0.00079 0.00001 0.00081 1.91715 A11 1.96678 0.00009 -0.00003 0.00018 0.00016 1.96694 A12 1.84944 -0.00004 -0.00137 0.00002 -0.00135 1.84809 A13 1.93130 -0.00001 0.00025 -0.00008 0.00016 1.93147 A14 1.85509 0.00002 -0.00078 -0.00013 -0.00096 1.85414 A15 1.77291 0.00004 -0.00065 -0.00009 -0.00075 1.77216 A16 1.89694 -0.00006 -0.00201 0.00095 -0.00106 1.89588 A17 1.93149 0.00002 -0.00009 0.00021 0.00012 1.93161 A18 2.04472 -0.00002 0.00055 -0.00074 -0.00019 2.04453 A19 1.91986 -0.00001 0.00047 0.00011 0.00058 1.92044 A20 1.89436 0.00004 0.00148 -0.00033 0.00114 1.89550 A21 1.84229 0.00001 0.00109 -0.00068 0.00041 1.84270 A22 1.90559 0.00002 -0.00133 0.00105 -0.00029 1.90530 A23 2.00576 -0.00001 0.00149 -0.00084 0.00065 2.00640 A24 1.87050 0.00001 0.00144 -0.00069 0.00075 1.87125 A25 1.89629 0.00001 -0.00144 0.00092 -0.00051 1.89578 A26 1.93648 -0.00003 -0.00111 0.00019 -0.00092 1.93556 A27 1.95355 -0.00001 0.00048 -0.00039 0.00009 1.95364 A28 1.88495 0.00001 0.00020 -0.00023 -0.00003 1.88492 A29 1.91891 0.00000 0.00029 -0.00000 0.00029 1.91919 A30 1.95749 0.00003 0.00004 -0.00026 -0.00023 1.95727 A31 1.81305 0.00000 -0.00052 0.00060 0.00008 1.81313 A32 1.93593 -0.00004 -0.00051 0.00033 -0.00018 1.93574 A33 2.02441 0.00003 -0.00120 0.00069 -0.00051 2.02391 A34 1.81896 -0.00006 -0.00028 0.00031 0.00002 1.81898 A35 1.98017 0.00010 0.00020 0.00003 0.00023 1.98041 A36 1.93280 0.00002 -0.00085 0.00082 -0.00003 1.93276 A37 1.88951 0.00002 0.00306 -0.00187 0.00120 1.89071 A38 1.93372 0.00002 -0.00091 0.00061 -0.00030 1.93342 A39 1.90693 -0.00009 -0.00109 0.00005 -0.00104 1.90590 A40 1.93401 0.00016 -0.00151 0.00112 -0.00039 1.93362 A41 1.90759 0.00003 0.00122 -0.00043 0.00080 1.90838 A42 1.91445 -0.00003 -0.00043 0.00030 -0.00013 1.91432 A43 1.96088 -0.00012 0.00014 -0.00034 -0.00019 1.96069 A44 1.86647 -0.00004 0.00066 -0.00060 0.00006 1.86652 A45 1.87896 -0.00001 -0.00008 -0.00008 -0.00016 1.87881 A46 1.88116 0.00004 -0.00003 0.00003 -0.00000 1.88116 A47 1.98826 0.00001 -0.00008 -0.00009 -0.00016 1.98810 A48 1.94899 -0.00001 0.00032 -0.00019 0.00013 1.94912 A49 1.93457 0.00001 0.00020 -0.00009 0.00012 1.93468 A50 1.85976 -0.00002 0.00021 -0.00023 -0.00002 1.85974 A51 1.90140 -0.00001 -0.00019 0.00009 -0.00009 1.90130 A52 1.91282 0.00001 -0.00021 0.00019 -0.00003 1.91280 A53 1.90563 0.00001 -0.00035 0.00024 -0.00011 1.90551 A54 1.86316 0.00003 0.00005 -0.00006 -0.00002 1.86314 A55 2.09015 -0.00013 -0.00126 -0.00003 -0.00128 2.08886 A56 2.12191 0.00015 0.00155 -0.00008 0.00148 2.12339 A57 2.07054 -0.00002 -0.00028 0.00010 -0.00018 2.07036 A58 2.11949 0.00002 -0.00004 0.00006 0.00001 2.11950 A59 2.08799 -0.00003 0.00029 -0.00028 0.00001 2.08800 A60 2.07571 0.00001 -0.00024 0.00022 -0.00002 2.07568 A61 2.08282 -0.00002 0.00038 -0.00023 0.00015 2.08297 A62 2.08552 0.00004 -0.00052 0.00047 -0.00005 2.08546 A63 2.11483 -0.00002 0.00013 -0.00023 -0.00010 2.11473 A64 2.08872 0.00002 -0.00035 0.00019 -0.00016 2.08856 A65 2.17726 -0.00006 -0.00029 -0.00005 -0.00033 2.17693 A66 2.01718 0.00004 0.00064 -0.00014 0.00049 2.01768 A67 2.09841 -0.00001 0.00017 -0.00008 0.00009 2.09850 A68 2.06654 0.00003 0.00129 -0.00050 0.00079 2.06733 A69 2.11823 -0.00003 -0.00146 0.00058 -0.00088 2.11735 A70 2.10635 0.00002 0.00012 -0.00003 0.00009 2.10644 A71 2.08508 0.00004 0.00063 -0.00020 0.00043 2.08551 A72 2.09155 -0.00006 -0.00074 0.00022 -0.00051 2.09104 A73 2.06510 0.00003 0.00004 0.00009 0.00013 2.06523 A74 1.94695 -0.00001 0.00025 -0.00016 0.00009 1.94704 A75 1.94703 0.00000 0.00012 -0.00003 0.00009 1.94712 A76 1.84819 -0.00001 0.00027 -0.00019 0.00008 1.84827 A77 1.90576 -0.00001 0.00004 -0.00009 -0.00005 1.90571 A78 1.90753 0.00001 -0.00047 0.00032 -0.00015 1.90739 A79 1.90713 0.00001 -0.00023 0.00016 -0.00007 1.90706 D1 0.69723 -0.00007 -0.00364 -0.00135 -0.00501 0.69223 D2 2.81203 -0.00003 -0.00221 -0.00212 -0.00434 2.80769 D3 -1.31916 -0.00004 -0.00150 -0.00265 -0.00416 -1.32332 D4 -0.75446 0.00000 -0.00200 -0.00014 -0.00214 -0.75660 D5 -2.92097 0.00004 -0.00132 0.00032 -0.00100 -2.92197 D6 1.28358 0.00001 -0.00183 0.00002 -0.00181 1.28177 D7 -2.96394 0.00000 -0.00181 0.00008 -0.00174 -2.96567 D8 1.15275 0.00004 -0.00114 0.00054 -0.00060 1.15215 D9 -0.92589 0.00002 -0.00165 0.00024 -0.00141 -0.92731 D10 1.25727 -0.00003 -0.00321 0.00048 -0.00273 1.25454 D11 -0.90923 0.00001 -0.00254 0.00094 -0.00160 -0.91083 D12 -2.98787 -0.00002 -0.00305 0.00064 -0.00241 -2.99028 D13 -3.11074 0.00004 -0.00060 0.00096 0.00038 -3.11037 D14 1.12105 0.00001 -0.00421 0.00300 -0.00120 1.11985 D15 -1.03065 0.00004 -0.00227 0.00228 0.00002 -1.03064 D16 -1.07994 -0.00000 -0.00050 0.00079 0.00029 -1.07965 D17 -3.13133 -0.00003 -0.00411 0.00282 -0.00129 -3.13262 D18 1.00015 -0.00000 -0.00217 0.00210 -0.00007 1.00009 D19 1.00493 0.00004 -0.00068 0.00125 0.00057 1.00550 D20 -1.04647 0.00001 -0.00430 0.00329 -0.00101 -1.04747 D21 3.08502 0.00004 -0.00235 0.00257 0.00021 3.08523 D22 -0.38738 0.00010 0.00791 0.00234 0.01026 -0.37711 D23 -2.53482 0.00003 0.00775 0.00219 0.00994 -2.52488 D24 1.61018 0.00003 0.00674 0.00242 0.00916 1.61934 D25 -0.10378 -0.00013 -0.00965 -0.00234 -0.01198 -0.11576 D26 2.02260 -0.00012 -0.00931 -0.00242 -0.01173 2.01087 D27 -2.14613 -0.00010 -0.00993 -0.00240 -0.01232 -2.15845 D28 -2.49867 -0.00002 -0.01700 -0.00077 -0.01778 -2.51646 D29 0.68034 -0.00003 -0.01777 -0.00035 -0.01813 0.66221 D30 1.69791 0.00000 -0.01725 -0.00087 -0.01811 1.67979 D31 -1.40626 -0.00001 -0.01803 -0.00044 -0.01846 -1.42472 D32 -0.36923 -0.00000 -0.01566 -0.00096 -0.01662 -0.38584 D33 2.80979 -0.00001 -0.01643 -0.00053 -0.01697 2.79282 D34 0.52015 0.00010 0.00726 0.00145 0.00870 0.52885 D35 2.58325 0.00005 0.00461 0.00218 0.00678 2.59003 D36 -1.52634 0.00007 0.00749 0.00122 0.00871 -1.51763 D37 -1.01478 -0.00001 0.00093 -0.00097 -0.00004 -1.01482 D38 0.99091 0.00002 0.00254 -0.00163 0.00090 0.99182 D39 -3.10382 -0.00002 0.00110 -0.00116 -0.00007 -3.10389 D40 -3.00983 0.00000 0.00286 -0.00108 0.00179 -3.00804 D41 -1.00413 0.00002 0.00447 -0.00174 0.00273 -1.00140 D42 1.18432 -0.00001 0.00303 -0.00127 0.00176 1.18608 D43 1.08699 0.00000 0.00051 -0.00036 0.00015 1.08714 D44 3.09268 0.00003 0.00212 -0.00102 0.00110 3.09378 D45 -1.00205 -0.00001 0.00068 -0.00055 0.00013 -1.00193 D46 0.95178 0.00003 0.00170 -0.00030 0.00140 0.95318 D47 -1.21133 -0.00001 0.00120 0.00046 0.00166 -1.20968 D48 2.95735 0.00003 0.00153 0.00021 0.00173 2.95908 D49 -1.07795 -0.00001 0.00203 -0.00085 0.00118 -1.07677 D50 3.04212 -0.00005 0.00153 -0.00009 0.00144 3.04356 D51 0.92762 -0.00001 0.00185 -0.00034 0.00151 0.92913 D52 3.11164 0.00002 0.00332 -0.00119 0.00213 3.11377 D53 0.94853 -0.00002 0.00282 -0.00043 0.00239 0.95091 D54 -1.16597 0.00003 0.00315 -0.00069 0.00246 -1.16352 D55 -0.98080 -0.00001 0.01204 -0.00311 0.00893 -0.97187 D56 -3.03965 -0.00002 0.01074 -0.00237 0.00836 -3.03129 D57 1.19148 -0.00002 0.01049 -0.00220 0.00829 1.19978 D58 -1.03110 -0.00000 -0.00090 0.00040 -0.00050 -1.03161 D59 1.09079 0.00003 -0.00027 -0.00038 -0.00065 1.09014 D60 -3.10059 -0.00000 -0.00118 0.00024 -0.00094 -3.10153 D61 -2.90997 0.00002 -0.00107 0.00086 -0.00021 -2.91018 D62 1.21248 0.00000 -0.00184 0.00169 -0.00014 1.21234 D63 -0.80608 0.00001 -0.00089 0.00091 0.00001 -0.80607 D64 1.03857 -0.00004 -0.00039 -0.00025 -0.00064 1.03793 D65 -3.13164 0.00004 0.00120 -0.00097 0.00023 -3.13140 D66 -1.04089 -0.00005 0.00124 -0.00171 -0.00046 -1.04136 D67 -1.20468 0.00002 -0.00042 -0.00040 -0.00082 -1.20549 D68 0.96546 -0.00000 -0.00041 -0.00036 -0.00077 0.96468 D69 3.02172 -0.00001 -0.00004 -0.00053 -0.00057 3.02115 D70 3.06862 0.00003 -0.00212 0.00038 -0.00174 3.06688 D71 -1.04443 0.00001 -0.00212 0.00042 -0.00169 -1.04613 D72 1.01183 -0.00001 -0.00175 0.00026 -0.00149 1.01034 D73 0.96115 0.00005 -0.00221 0.00073 -0.00148 0.95967 D74 3.13128 0.00003 -0.00221 0.00077 -0.00144 3.12984 D75 -1.09564 0.00002 -0.00184 0.00061 -0.00124 -1.09688 D76 0.93546 0.00007 0.00347 0.00078 0.00426 0.93972 D77 -1.20400 0.00000 0.00289 0.00076 0.00365 -1.20035 D78 3.02129 0.00011 0.00250 0.00142 0.00392 3.02521 D79 -1.07651 -0.00000 0.00074 -0.00030 0.00045 -1.07606 D80 1.04702 -0.00001 0.00087 -0.00037 0.00050 1.04752 D81 3.11847 -0.00001 0.00069 -0.00027 0.00042 3.11889 D82 -3.09659 -0.00002 -0.00020 0.00028 0.00008 -3.09651 D83 0.04339 -0.00002 -0.00025 0.00019 -0.00007 0.04332 D84 0.00868 -0.00000 0.00059 -0.00013 0.00046 0.00913 D85 -3.13453 -0.00001 0.00054 -0.00023 0.00031 -3.13422 D86 3.09907 0.00001 0.00047 -0.00046 0.00002 3.09908 D87 -0.06432 0.00001 0.00120 -0.00083 0.00037 -0.06396 D88 -0.00551 0.00000 -0.00027 -0.00003 -0.00031 -0.00581 D89 3.11429 0.00000 0.00045 -0.00041 0.00004 3.11433 D90 -0.00426 0.00000 -0.00049 0.00015 -0.00035 -0.00461 D91 -3.13988 -0.00000 0.00004 0.00002 0.00007 -3.13981 D92 3.13893 0.00000 -0.00044 0.00024 -0.00020 3.13873 D93 0.00331 0.00000 0.00010 0.00012 0.00022 0.00353 D94 -0.00339 0.00000 0.00007 0.00001 0.00009 -0.00330 D95 -3.13807 0.00000 0.00013 0.00018 0.00031 -3.13775 D96 3.13213 0.00000 -0.00048 0.00014 -0.00034 3.13179 D97 -0.00255 0.00000 -0.00042 0.00031 -0.00011 -0.00266 D98 0.00648 -0.00001 0.00024 -0.00018 0.00006 0.00654 D99 -3.13053 -0.00000 0.00010 0.00011 0.00021 -3.13032 D100 -3.14141 -0.00000 0.00018 -0.00033 -0.00015 -3.14156 D101 0.00477 0.00000 0.00004 -0.00004 -0.00000 0.00477 D102 -0.01061 0.00003 -0.00188 0.00076 -0.00112 -0.01174 D103 3.13764 0.00003 -0.00182 0.00092 -0.00090 3.13673 D104 -0.00198 0.00000 -0.00014 0.00019 0.00005 -0.00193 D105 -3.12170 -0.00000 -0.00088 0.00057 -0.00031 -3.12201 D106 3.13488 -0.00000 0.00001 -0.00011 -0.00010 3.13479 D107 0.01517 -0.00001 -0.00073 0.00027 -0.00046 0.01471 D108 -1.05885 -0.00002 0.00222 -0.00115 0.00108 -1.05778 D109 1.07770 -0.00003 0.00254 -0.00140 0.00114 1.07884 D110 -3.13239 -0.00002 0.00249 -0.00134 0.00115 -3.13123 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.057475 0.001800 NO RMS Displacement 0.015622 0.001200 NO Predicted change in Energy=-6.151696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102267 -0.015046 0.034115 2 8 0 -0.112059 0.002922 1.461697 3 6 0 1.273351 0.037824 1.832863 4 8 0 2.025586 -0.473201 0.697617 5 6 0 1.060073 -0.938744 -0.243538 6 6 0 1.420633 -0.835449 -1.713443 7 6 0 0.129253 -1.221034 -2.488176 8 8 0 -0.990544 -0.423826 -2.090896 9 6 0 -1.349090 -0.489272 -0.693917 10 6 0 -2.563640 0.407722 -0.467398 11 8 0 -3.021169 0.306615 0.870179 12 1 0 -2.267217 0.489384 1.456583 13 1 0 -2.309567 1.443670 -0.746188 14 1 0 -3.386434 0.083339 -1.111163 15 1 0 -1.600602 -1.516805 -0.404547 16 8 0 -0.099789 -2.584151 -2.293384 17 6 0 -1.068985 -3.137674 -3.175189 18 1 0 -2.051338 -2.668912 -3.043013 19 1 0 -0.756285 -3.021635 -4.223053 20 1 0 -1.135562 -4.201148 -2.936369 21 1 0 0.249993 -0.992546 -3.555227 22 1 0 1.645963 0.214826 -1.957600 23 8 0 2.468758 -1.686317 -2.131596 24 1 0 3.230659 -1.492002 -1.562632 25 1 0 0.789701 -1.979652 -0.021442 26 6 0 1.508905 -0.754640 3.089239 27 6 0 2.454039 -0.315963 4.014987 28 6 0 2.740510 -1.051132 5.168156 29 6 0 2.060692 -2.251210 5.402739 30 6 0 1.099441 -2.697459 4.480698 31 6 0 0.830248 -1.957532 3.339725 32 1 0 0.073442 -2.299288 2.641325 33 1 0 0.576282 -3.625724 4.687584 34 8 0 2.249847 -3.051147 6.490195 35 6 0 3.212391 -2.658071 7.456077 36 1 0 4.217225 -2.588808 7.019215 37 1 0 2.952092 -1.696053 7.916829 38 1 0 3.204508 -3.437239 8.220289 39 1 0 3.480204 -0.679562 5.867688 40 1 0 2.984718 0.617542 3.840700 41 1 0 1.598167 1.079497 1.964698 42 1 0 0.133299 0.995472 -0.338953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427729 0.000000 3 C 2.265087 1.434693 0.000000 4 O 2.275500 2.319490 1.454574 0.000000 5 C 1.510411 2.273424 2.304477 1.426436 0.000000 6 C 2.458911 3.624020 3.655213 2.512051 1.517002 7 C 2.805344 4.142197 4.643820 3.782144 2.446326 8 O 2.339189 3.684395 4.553485 4.107953 2.807650 9 C 1.519700 2.533609 3.679626 3.650352 2.491773 10 C 2.547274 3.145715 4.488934 4.816044 3.872258 11 O 3.053270 2.984133 4.409299 5.109563 4.409968 12 H 2.639105 2.209384 3.589028 4.464388 4.000103 13 H 2.758423 3.432135 4.633057 4.955050 4.157286 14 H 3.479525 4.165046 5.512074 5.733357 4.644228 15 H 2.166267 2.829876 3.960112 3.931045 2.727502 16 O 3.466634 4.560014 5.078010 4.233134 2.873066 17 C 4.580936 5.681528 6.375807 5.628003 4.238249 18 H 4.506728 5.584972 6.492622 5.952711 4.528953 19 H 5.252693 6.471426 7.081937 6.200510 4.845010 20 H 5.235926 6.169664 6.820361 6.090674 4.766071 21 H 3.736706 5.127530 5.580362 4.637794 3.409752 22 H 2.660090 3.850602 3.812844 2.769057 2.147557 23 O 3.754147 4.735599 4.485376 3.110065 2.471441 24 H 3.979873 4.749224 4.207233 2.756608 2.599528 25 H 2.158326 2.635047 2.782548 2.076982 1.098142 26 C 3.532231 2.418743 1.503983 2.462930 3.367900 27 C 4.740526 3.633983 2.506162 3.348617 4.523940 28 C 5.959298 4.794373 3.802967 4.564081 5.667710 29 C 6.204913 5.033266 4.313188 5.029982 5.882538 30 C 5.330248 4.227784 3.810911 4.485172 5.041134 31 C 3.945871 2.873728 2.539373 3.257730 3.732362 32 H 3.470760 2.593473 2.748724 3.305066 3.338705 33 H 5.928929 4.903797 4.696479 5.287600 5.636477 34 O 7.512078 6.339694 5.673273 6.344293 7.156883 35 C 8.547401 7.352920 6.530563 7.201315 8.177569 36 H 8.606618 7.506381 6.516427 7.017241 8.089369 37 H 8.619286 7.344676 6.545162 7.380434 8.410996 38 H 9.468876 8.277251 7.523605 8.171045 9.081710 39 H 6.877954 5.725635 4.654530 5.374768 6.578092 40 H 4.941633 3.953156 2.701158 3.462459 4.775698 41 H 2.795828 2.082522 1.099076 2.049159 3.039597 42 H 1.102641 2.070676 2.633173 2.610025 2.146906 6 7 8 9 10 6 C 0.000000 7 C 1.554526 0.000000 8 O 2.475011 1.430845 0.000000 9 C 2.971640 2.437281 1.443741 0.000000 10 C 4.355747 3.740062 2.408703 1.526775 0.000000 11 O 5.263936 4.851538 3.664007 2.423980 1.417275 12 H 5.040287 4.922370 3.879234 2.534833 1.948394 13 H 4.477093 4.010363 2.652471 2.159054 1.102481 14 H 4.931005 3.994698 2.637685 2.157023 1.093914 15 H 3.362338 2.724223 2.100130 1.096730 2.152951 16 O 2.388718 1.395884 2.345517 2.916773 4.284401 17 C 3.692579 2.362471 2.923494 3.639945 4.704887 18 H 4.145350 2.675663 2.659365 3.280584 4.044987 19 H 3.977000 2.652572 3.368914 4.383957 5.397403 20 H 4.399729 3.268289 3.873502 4.341913 5.420047 21 H 2.187978 1.097899 2.001660 3.316241 4.405902 22 H 1.101573 2.154904 2.716028 3.326108 4.469750 23 O 1.413292 2.411829 3.682704 4.251565 5.699086 24 H 1.931320 3.247887 4.386184 4.768043 6.195352 25 H 2.137790 2.663920 3.142055 2.692190 4.140451 26 C 4.804173 5.764418 5.761118 4.748771 5.530495 27 C 5.844031 6.965264 7.011318 6.055377 6.767022 28 C 7.010349 8.091164 8.185848 7.169687 7.875387 29 C 7.283825 8.188911 8.294814 7.204183 7.931764 30 C 6.475927 7.189319 7.261080 6.135799 6.895213 31 C 5.209811 5.915932 5.929518 4.814101 5.622018 32 H 4.787666 5.241901 5.200321 4.052603 4.893492 33 H 7.033613 7.581154 7.658647 6.519581 7.259589 34 O 8.537950 9.405178 9.541387 8.433683 9.140106 35 C 9.519057 10.509946 10.667764 9.588180 10.273416 36 H 9.335657 10.439003 10.714575 9.740858 10.536066 37 H 9.789185 10.791580 10.831320 9.700590 10.253996 38 H 10.422598 11.359577 11.532547 10.434981 11.114458 39 H 7.857460 9.019009 9.131924 8.149414 8.822899 40 H 5.950298 7.182528 7.216022 6.369433 7.027660 41 H 4.150573 5.222857 5.040758 4.267973 4.866930 42 H 2.626542 3.087405 2.519271 2.127896 2.763227 11 12 13 14 15 11 O 0.000000 12 H 0.972481 0.000000 13 H 2.100455 2.400970 0.000000 14 H 2.027063 2.830343 1.772949 0.000000 15 H 2.639658 2.816554 3.063292 2.499792 0.000000 16 O 5.186436 5.310990 4.847708 4.394904 2.638062 17 C 5.660314 6.003718 5.331772 4.472773 3.253658 18 H 5.010729 5.501618 4.717564 3.617929 2.914107 19 H 6.492146 6.846053 5.868579 5.122734 4.190271 20 H 6.193969 6.525318 6.167589 5.172488 3.719151 21 H 5.654427 5.800923 4.514111 4.511606 3.691387 22 H 5.457736 5.200482 4.315530 5.104779 3.993833 23 O 6.566714 6.327572 5.877803 6.201309 4.423926 24 H 6.945427 6.577857 6.322884 6.816997 4.968185 25 H 4.532631 4.198268 4.674383 4.783673 2.464660 26 C 5.154810 4.297937 5.841558 6.504608 4.738826 27 C 6.344708 5.429942 6.961108 7.781258 6.116732 28 C 7.315260 6.420770 8.167422 8.846259 7.079345 29 C 7.274055 6.466359 8.400036 8.806373 6.904274 30 C 6.248179 5.534946 7.489367 7.689266 5.705243 31 C 5.104747 4.373547 6.174245 6.461886 4.485850 32 H 4.416368 3.828706 5.582446 5.632834 3.562589 33 H 6.555724 5.954743 7.971998 7.942652 5.925889 34 O 8.404924 7.633903 9.662136 9.968616 8.044727 35 C 9.540476 8.713581 10.704833 11.156048 9.287454 36 H 9.929172 9.081086 10.916106 11.448102 9.492552 37 H 9.452291 8.587905 10.610881 11.173531 9.487068 38 H 10.334390 9.544939 11.602845 11.954538 10.058079 39 H 8.259267 7.338742 9.042838 9.820239 8.115202 40 H 6.707559 5.769165 7.053473 8.086897 6.603236 41 H 4.809739 3.943046 4.769897 5.941338 4.752497 42 H 3.447781 3.040157 2.516807 3.717098 3.053236 16 17 18 19 20 16 O 0.000000 17 C 1.422430 0.000000 18 H 2.092288 1.096460 0.000000 19 H 2.084706 1.099666 1.787196 0.000000 20 H 2.025077 1.091991 1.788230 1.786241 0.000000 21 H 2.061019 2.546705 2.892868 2.361311 3.549348 22 H 3.315821 4.482490 4.812909 4.623608 5.309962 23 O 2.725750 3.963729 4.714598 4.069173 4.468015 24 H 3.580317 4.878065 5.610359 5.031236 5.318883 25 H 2.513630 3.839512 4.204340 4.596666 4.139865 26 C 5.908269 7.181046 7.344677 7.983731 7.428296 27 C 7.173720 8.489545 8.697709 9.246195 8.735058 28 C 8.129700 9.406238 9.643770 10.212994 9.519972 29 C 8.000553 9.173960 9.402872 10.059065 9.141063 30 C 6.880348 7.969220 8.156865 8.905284 7.891084 31 C 5.743652 6.887955 7.039101 7.800321 6.948927 32 H 4.945959 5.986641 6.079721 6.951972 6.015766 33 H 7.090547 8.047875 8.220827 9.029955 7.834933 34 O 9.104402 10.219676 10.465579 11.127056 10.081846 35 C 10.296989 11.471007 11.744694 12.340366 11.370520 36 H 10.264557 11.496571 11.855367 12.300883 11.417777 37 H 10.693510 11.886135 12.087138 12.762679 11.864920 38 H 11.053663 12.174129 12.452960 13.065120 11.995449 39 H 9.113008 10.416864 10.675020 11.191791 10.546008 40 H 7.575752 8.930669 9.140467 9.605354 9.280364 41 H 5.868274 7.163566 7.242004 7.787875 7.705774 42 H 4.085074 5.154863 5.050968 5.658156 5.946548 21 22 23 24 25 21 H 0.000000 22 H 2.441084 0.000000 23 O 2.725978 2.078849 0.000000 24 H 3.619980 2.362313 0.970552 0.000000 25 H 3.708544 3.049201 2.712568 2.927686 0.000000 26 C 6.766860 5.140937 5.389477 5.014783 3.419685 27 C 7.913515 6.050332 6.297505 5.752916 4.672326 28 C 9.072128 7.319637 7.332373 6.762996 5.621363 29 C 9.225401 7.773540 7.566494 7.103634 5.577715 30 C 8.258595 7.087438 6.827875 6.520511 4.569513 31 C 6.986291 5.783268 5.717834 5.478302 3.361484 32 H 6.335298 5.472084 5.375318 5.319115 2.775882 33 H 8.659331 7.749356 7.337846 7.117843 4.992997 34 O 10.447381 9.077252 8.731894 8.260808 6.758812 35 C 11.523827 9.966170 9.665442 9.093798 7.889421 36 H 11.406393 9.749613 9.359966 8.707720 7.854287 37 H 11.806962 10.142080 10.060048 9.485749 8.232406 38 H 12.384202 10.925021 10.524666 9.974477 8.711026 39 H 9.966120 8.086996 8.125585 7.478769 6.603854 40 H 8.048033 5.964455 6.422017 5.805744 5.145839 41 H 6.048183 4.016761 5.018694 4.660440 3.735875 42 H 3.782889 2.348952 3.982453 4.156748 3.063175 26 27 28 29 30 26 C 0.000000 27 C 1.393816 0.000000 28 C 2.434472 1.397261 0.000000 29 C 2.810066 2.413661 1.399060 0.000000 30 C 2.424534 2.779091 2.424066 1.404742 0.000000 31 C 1.403662 2.405706 2.795321 2.419972 1.386281 32 H 2.155717 3.389360 3.880208 3.402481 2.143480 33 H 3.415789 3.864308 3.397552 2.145742 1.085437 34 O 4.170065 3.694534 2.447161 1.363172 2.342351 35 C 5.059070 4.231037 2.835403 2.389172 3.649519 36 H 5.113108 4.159331 2.823394 2.716174 4.021996 37 H 5.125883 4.168583 2.831236 2.724599 4.030152 38 H 6.033165 5.290571 3.901835 3.263981 4.354667 39 H 3.407555 2.148889 1.083770 2.168241 3.415213 40 H 2.150721 1.087855 2.146218 3.394633 3.866924 41 H 2.153281 2.623644 4.013311 4.809123 4.565564 42 H 4.087504 5.105143 6.427627 6.871886 6.148188 31 32 33 34 35 31 C 0.000000 32 H 1.085042 0.000000 33 H 2.159650 2.489871 0.000000 34 O 3.624461 4.485067 2.525939 0.000000 35 C 4.807256 5.758781 3.943346 1.419129 0.000000 36 H 5.040710 6.034954 4.446141 2.089066 1.097879 37 H 5.051779 6.039989 4.449285 2.089189 1.097965 38 H 5.625526 6.497950 4.407166 2.013373 1.091414 39 H 3.878926 4.963764 4.301777 2.743302 2.551314 40 H 3.394661 4.292077 4.952079 4.584664 4.883895 41 H 3.421102 3.768129 5.531497 6.161739 6.835962 42 H 4.768506 4.443094 6.842351 8.215362 9.142849 36 37 38 39 40 36 H 0.000000 37 H 1.789772 0.000000 38 H 1.785500 1.785365 0.000000 39 H 2.348283 2.347581 3.635316 0.000000 40 H 4.680033 4.687070 5.972467 2.456963 0.000000 41 H 6.772301 6.705569 7.881222 4.676503 2.378089 42 H 9.147030 9.129505 10.116417 7.247752 5.073748 41 42 41 H 0.000000 42 H 2.731247 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 -1.504292 0.700062 -0.772887 2 8 0 -0.186993 1.242039 -0.675966 3 6 0 0.652087 0.271148 -1.317573 4 8 0 -0.073524 -0.989377 -1.298817 5 6 0 -1.242857 -0.764741 -0.513374 6 6 0 -2.486185 -1.551631 -0.882474 7 6 0 -3.627337 -0.965082 -0.004816 8 8 0 -3.748898 0.451782 -0.163049 9 6 0 -2.576518 1.227382 0.166130 10 6 0 -2.901242 2.703548 -0.049577 11 8 0 -1.815687 3.521323 0.352270 12 1 0 -1.020610 3.209016 -0.112527 13 1 0 -3.180320 2.865787 -1.103739 14 1 0 -3.758915 2.986170 0.567812 15 1 0 -2.287627 1.070789 1.212474 16 8 0 -3.381623 -1.327302 1.320670 17 6 0 -4.487755 -1.117815 2.190092 18 1 0 -4.769867 -0.059386 2.238732 19 1 0 -5.358645 -1.704635 1.863812 20 1 0 -4.175205 -1.459340 3.179091 21 1 0 -4.597324 -1.352180 -0.343438 22 1 0 -2.745077 -1.346812 -1.933420 23 8 0 -2.403962 -2.942457 -0.645333 24 1 0 -1.623433 -3.262385 -1.125325 25 1 0 -1.021643 -0.936902 0.548389 26 6 0 1.986929 0.182654 -0.630311 27 6 0 3.137557 -0.043345 -1.383772 28 6 0 4.388898 -0.185101 -0.778472 29 6 0 4.491472 -0.092988 0.613779 30 6 0 3.339294 0.144003 1.381648 31 6 0 2.104960 0.278402 0.765099 32 1 0 1.222310 0.479488 1.363270 33 1 0 3.443168 0.222445 2.459252 34 8 0 5.653895 -0.209478 1.316232 35 6 0 6.852922 -0.455543 0.598102 36 1 0 6.802512 -1.399837 0.040332 37 1 0 7.081856 0.362628 -0.097392 38 1 0 7.642622 -0.521876 1.348541 39 1 0 5.263203 -0.358339 -1.395023 40 1 0 3.066029 -0.113496 -2.467004 41 1 0 0.778344 0.529881 -2.378274 42 1 0 -1.874635 0.831019 -1.803185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228371 0.1320083 0.1219315 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 1923.7637407647 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-13362/513769/Gau-27685.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000831 -0.000238 -0.000508 Ang= 0.11 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) = -1110.12397505 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000199085 -0.000097277 0.000151844 2 8 -0.000067078 0.000140658 -0.000172717 3 6 0.000196005 -0.000199659 -0.000052352 4 8 -0.000083439 0.000290001 -0.000092685 5 6 -0.000160592 -0.000047451 0.000082968 6 6 0.000403815 -0.000081540 -0.000006219 7 6 -0.000299548 -0.000035895 0.000040925 8 8 0.000033947 0.000019413 -0.000078074 9 6 0.000088402 -0.000073208 0.000086242 10 6 0.000092146 -0.000118931 -0.000091529 11 8 -0.000065263 0.000004846 0.000039951 12 1 0.000005204 0.000064591 0.000017207 13 1 0.000010017 0.000027636 0.000018420 14 1 -0.000069285 0.000009954 -0.000015773 15 1 -0.000081292 -0.000016314 0.000013305 16 8 0.000023179 0.000080451 -0.000043782 17 6 0.000014711 -0.000066535 -0.000027320 18 1 -0.000034359 0.000029757 0.000012667 19 1 0.000008364 0.000014293 -0.000024122 20 1 0.000007755 -0.000012845 0.000008325 21 1 0.000019005 -0.000007364 -0.000054838 22 1 0.000010251 0.000020435 -0.000043833 23 8 -0.000173589 0.000050576 0.000166300 24 1 0.000062065 0.000058659 -0.000029552 25 1 -0.000030391 -0.000054112 0.000008844 26 6 -0.000181032 -0.000065013 -0.000134704 27 6 0.000101131 0.000033668 0.000117337 28 6 0.000135536 0.000184870 -0.000004590 29 6 -0.000077716 -0.000108940 0.000121184 30 6 -0.000078884 -0.000092464 -0.000036250 31 6 0.000001161 0.000019507 -0.000019156 32 1 -0.000048118 -0.000007577 -0.000019182 33 1 0.000001157 -0.000033610 0.000036845 34 8 0.000065821 -0.000046930 -0.000054861 35 6 -0.000043352 -0.000010996 0.000066449 36 1 0.000042593 0.000002869 -0.000025831 37 1 0.000005670 0.000043797 -0.000005163 38 1 -0.000027982 -0.000005714 0.000001988 39 1 0.000019682 -0.000025102 0.000041576 40 1 0.000015567 0.000039490 -0.000037819 41 1 0.000033902 -0.000009109 0.000049912 42 1 -0.000074250 0.000081116 -0.000011942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403815 RMS 0.000089710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217079 RMS 0.000047396 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 4 5 6 7 8 9 10 DE= -8.91D-06 DEPred=-6.15D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 1.4270D+00 1.7133D-01 Trust test= 1.45D+00 RLast= 5.71D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00459 0.00607 0.00684 0.01126 Eigenvalues --- 0.01217 0.01344 0.01442 0.01470 0.01510 Eigenvalues --- 0.01641 0.01913 0.01982 0.02647 0.02787 Eigenvalues --- 0.02808 0.02824 0.02832 0.02840 0.02848 Eigenvalues --- 0.02862 0.03030 0.03256 0.04344 0.04503 Eigenvalues --- 0.04827 0.05125 0.05155 0.05289 0.05460 Eigenvalues --- 0.05812 0.05855 0.06439 0.06503 0.06848 Eigenvalues --- 0.07250 0.07449 0.07630 0.08214 0.09088 Eigenvalues --- 0.09836 0.10055 0.10113 0.10550 0.10613 Eigenvalues --- 0.10669 0.11691 0.13486 0.14553 0.14951 Eigenvalues --- 0.15796 0.15990 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16041 0.16104 Eigenvalues --- 0.16116 0.16498 0.16678 0.17126 0.18147 Eigenvalues --- 0.19352 0.19902 0.21953 0.22082 0.22927 Eigenvalues --- 0.23746 0.23899 0.24281 0.24532 0.25004 Eigenvalues --- 0.25026 0.25342 0.26997 0.28585 0.29319 Eigenvalues --- 0.30507 0.31081 0.31311 0.31525 0.31592 Eigenvalues --- 0.31678 0.31761 0.31810 0.31942 0.31958 Eigenvalues --- 0.31969 0.31998 0.32022 0.32055 0.32090 Eigenvalues --- 0.32962 0.33271 0.33361 0.33483 0.34374 Eigenvalues --- 0.36430 0.36892 0.37231 0.38130 0.41996 Eigenvalues --- 0.42733 0.43128 0.43219 0.43691 0.45055 Eigenvalues --- 0.47412 0.49846 0.50280 0.50625 0.54227 Eigenvalues --- 0.56076 0.56836 0.58436 0.59280 0.60583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.21352730D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.57962 -1.28357 -1.31029 1.33015 -0.43402 RFO-DIIS coefs: 0.05395 0.03433 0.02982 Iteration 1 RMS(Cart)= 0.02136121 RMS(Int)= 0.00007689 Iteration 2 RMS(Cart)= 0.00017946 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69802 -0.00012 0.00092 -0.00044 0.00049 2.69850 R2 2.85426 -0.00008 0.00073 -0.00042 0.00031 2.85458 R3 2.87182 0.00006 -0.00037 0.00038 0.00001 2.87183 R4 2.08369 0.00006 -0.00045 0.00032 -0.00013 2.08356 R5 2.71118 0.00009 0.00011 0.00001 0.00012 2.71129 R6 2.74875 -0.00012 0.00032 -0.00024 0.00007 2.74882 R7 2.84212 0.00007 0.00086 0.00006 0.00091 2.84303 R8 2.07695 0.00001 -0.00046 0.00012 -0.00034 2.07661 R9 2.69557 -0.00004 -0.00045 -0.00016 -0.00061 2.69496 R10 2.86672 0.00002 -0.00060 0.00038 -0.00023 2.86649 R11 2.07519 0.00006 -0.00027 0.00036 0.00009 2.07528 R12 2.93763 0.00022 -0.00105 0.00074 -0.00030 2.93733 R13 2.08167 0.00003 -0.00034 0.00026 -0.00009 2.08159 R14 2.67073 -0.00019 0.00181 -0.00105 0.00076 2.67150 R15 2.70391 -0.00006 0.00027 -0.00019 0.00009 2.70399 R16 2.63784 -0.00006 0.00101 -0.00073 0.00028 2.63812 R17 2.07473 0.00005 -0.00034 0.00031 -0.00003 2.07470 R18 2.72828 0.00008 -0.00029 0.00029 0.00000 2.72828 R19 2.88519 0.00001 0.00014 0.00012 0.00026 2.88544 R20 2.07252 0.00004 -0.00014 0.00020 0.00006 2.07258 R21 2.67826 0.00007 0.00033 -0.00012 0.00021 2.67847 R22 2.08339 0.00002 -0.00016 0.00010 -0.00006 2.08332 R23 2.06720 0.00006 -0.00006 0.00010 0.00004 2.06724 R24 1.83772 0.00003 0.00018 -0.00012 0.00006 1.83779 R25 2.68800 0.00004 -0.00011 -0.00003 -0.00014 2.68786 R26 2.07201 0.00005 -0.00010 0.00015 0.00005 2.07206 R27 2.07807 0.00003 -0.00003 0.00008 0.00005 2.07811 R28 2.06356 0.00001 -0.00003 0.00005 0.00002 2.06359 R29 1.83408 0.00004 0.00008 -0.00002 0.00006 1.83414 R30 2.63393 0.00021 0.00127 -0.00030 0.00097 2.63490 R31 2.65254 0.00009 -0.00129 0.00044 -0.00085 2.65169 R32 2.64044 0.00006 -0.00087 0.00020 -0.00067 2.63977 R33 2.05575 0.00005 -0.00012 0.00016 0.00004 2.05579 R34 2.64384 0.00021 0.00093 -0.00017 0.00076 2.64460 R35 2.04803 0.00003 -0.00008 0.00011 0.00002 2.04805 R36 2.65458 0.00013 -0.00136 0.00048 -0.00088 2.65370 R37 2.57602 0.00000 0.00015 -0.00003 0.00012 2.57615 R38 2.61969 0.00011 0.00144 -0.00044 0.00100 2.62069 R39 2.05118 0.00004 -0.00014 0.00013 -0.00001 2.05117 R40 2.05043 0.00005 -0.00015 0.00011 -0.00003 2.05040 R41 2.68176 0.00002 -0.00023 0.00011 -0.00013 2.68164 R42 2.07469 0.00005 -0.00005 0.00012 0.00006 2.07475 R43 2.07485 0.00003 -0.00009 0.00013 0.00004 2.07489 R44 2.06247 0.00001 -0.00004 0.00007 0.00003 2.06251 A1 1.76887 0.00001 -0.00067 0.00074 0.00005 1.76892 A2 2.06839 0.00000 -0.00078 -0.00010 -0.00087 2.06753 A3 1.90523 -0.00000 0.00017 -0.00020 -0.00003 1.90521 A4 1.93101 -0.00001 0.00168 -0.00113 0.00055 1.93156 A5 1.91119 0.00002 -0.00115 0.00099 -0.00017 1.91102 A6 1.87462 -0.00002 0.00060 -0.00015 0.00045 1.87507 A7 1.82592 0.00001 0.00306 -0.00037 0.00262 1.82854 A8 1.86390 -0.00004 0.00006 0.00029 0.00029 1.86419 A9 1.93322 -0.00002 -0.00019 -0.00005 -0.00022 1.93299 A10 1.91715 0.00002 0.00171 -0.00081 0.00091 1.91807 A11 1.96694 0.00008 0.00066 -0.00001 0.00068 1.96761 A12 1.84809 -0.00003 -0.00207 0.00042 -0.00165 1.84645 A13 1.93147 -0.00001 -0.00017 0.00015 -0.00002 1.93144 A14 1.85414 0.00002 -0.00137 0.00002 -0.00146 1.85268 A15 1.77216 0.00000 -0.00089 -0.00028 -0.00120 1.77096 A16 1.89588 0.00003 -0.00147 0.00116 -0.00030 1.89557 A17 1.93161 0.00001 0.00007 0.00002 0.00009 1.93169 A18 2.04453 -0.00006 -0.00027 -0.00033 -0.00058 2.04394 A19 1.92044 0.00002 0.00111 -0.00028 0.00085 1.92129 A20 1.89550 -0.00000 0.00124 -0.00024 0.00100 1.89650 A21 1.84270 -0.00004 0.00074 -0.00045 0.00029 1.84299 A22 1.90530 0.00004 -0.00096 0.00093 -0.00002 1.90528 A23 2.00640 -0.00004 0.00098 -0.00060 0.00037 2.00678 A24 1.87125 -0.00002 0.00129 -0.00090 0.00038 1.87163 A25 1.89578 0.00007 -0.00108 0.00082 -0.00025 1.89553 A26 1.93556 -0.00001 -0.00082 0.00012 -0.00071 1.93486 A27 1.95364 -0.00001 0.00044 -0.00029 0.00015 1.95379 A28 1.88492 0.00001 0.00021 -0.00031 -0.00009 1.88482 A29 1.91919 -0.00001 0.00007 0.00006 0.00013 1.91932 A30 1.95727 0.00002 0.00029 -0.00033 -0.00004 1.95722 A31 1.81313 0.00002 -0.00056 0.00073 0.00018 1.81330 A32 1.93574 -0.00003 -0.00049 0.00018 -0.00031 1.93544 A33 2.02391 -0.00002 -0.00064 0.00049 -0.00015 2.02375 A34 1.81898 0.00002 0.00005 -0.00000 0.00004 1.81903 A35 1.98041 0.00005 0.00033 -0.00006 0.00027 1.98068 A36 1.93276 0.00001 -0.00014 0.00042 0.00028 1.93304 A37 1.89071 -0.00008 0.00168 -0.00112 0.00057 1.89128 A38 1.93342 0.00003 -0.00035 0.00017 -0.00019 1.93323 A39 1.90590 -0.00003 -0.00145 0.00053 -0.00092 1.90498 A40 1.93362 0.00015 -0.00097 0.00082 -0.00015 1.93347 A41 1.90838 -0.00003 0.00102 -0.00042 0.00060 1.90898 A42 1.91432 -0.00000 -0.00027 0.00034 0.00007 1.91439 A43 1.96069 -0.00008 -0.00005 -0.00022 -0.00027 1.96041 A44 1.86652 -0.00005 0.00053 -0.00066 -0.00013 1.86639 A45 1.87881 0.00001 -0.00028 0.00015 -0.00013 1.87867 A46 1.88116 0.00000 -0.00005 -0.00008 -0.00013 1.88102 A47 1.98810 0.00004 0.00022 -0.00033 -0.00011 1.98799 A48 1.94912 -0.00002 0.00019 -0.00011 0.00008 1.94920 A49 1.93468 -0.00000 0.00010 0.00003 0.00013 1.93481 A50 1.85974 -0.00001 0.00036 -0.00047 -0.00011 1.85963 A51 1.90130 0.00000 -0.00031 0.00025 -0.00006 1.90124 A52 1.91280 0.00001 -0.00008 0.00009 0.00001 1.91280 A53 1.90551 0.00001 -0.00025 0.00021 -0.00005 1.90547 A54 1.86314 0.00001 -0.00013 0.00014 0.00001 1.86316 A55 2.08886 -0.00006 -0.00173 0.00023 -0.00150 2.08736 A56 2.12339 0.00006 0.00209 -0.00034 0.00175 2.12513 A57 2.07036 -0.00000 -0.00032 0.00008 -0.00024 2.07012 A58 2.11950 0.00001 0.00008 0.00001 0.00009 2.11959 A59 2.08800 -0.00004 -0.00011 -0.00009 -0.00020 2.08780 A60 2.07568 0.00002 0.00004 0.00007 0.00011 2.07579 A61 2.08297 -0.00004 0.00012 -0.00005 0.00007 2.08304 A62 2.08546 0.00006 0.00009 0.00010 0.00019 2.08566 A63 2.11473 -0.00002 -0.00021 -0.00005 -0.00026 2.11447 A64 2.08856 0.00002 -0.00014 0.00002 -0.00012 2.08845 A65 2.17693 -0.00002 -0.00050 0.00013 -0.00037 2.17656 A66 2.01768 -0.00000 0.00064 -0.00015 0.00049 2.01816 A67 2.09850 -0.00001 0.00005 0.00001 0.00006 2.09856 A68 2.06733 -0.00003 0.00122 -0.00060 0.00062 2.06795 A69 2.11735 0.00004 -0.00128 0.00060 -0.00068 2.11667 A70 2.10644 0.00001 0.00021 -0.00007 0.00013 2.10657 A71 2.08551 -0.00000 0.00086 -0.00041 0.00046 2.08597 A72 2.09104 -0.00001 -0.00106 0.00047 -0.00059 2.09045 A73 2.06523 0.00002 0.00019 -0.00001 0.00018 2.06541 A74 1.94704 -0.00001 0.00023 -0.00017 0.00007 1.94710 A75 1.94712 0.00000 0.00011 -0.00003 0.00008 1.94720 A76 1.84827 -0.00002 0.00010 -0.00008 0.00002 1.84830 A77 1.90571 -0.00001 -0.00018 0.00008 -0.00010 1.90561 A78 1.90739 0.00002 -0.00023 0.00015 -0.00008 1.90731 A79 1.90706 0.00002 -0.00005 0.00005 0.00001 1.90707 D1 0.69223 -0.00004 -0.00824 -0.00066 -0.00892 0.68330 D2 2.80769 -0.00005 -0.00705 -0.00159 -0.00867 2.79902 D3 -1.32332 -0.00007 -0.00668 -0.00205 -0.00875 -1.33207 D4 -0.75660 -0.00002 -0.00292 0.00018 -0.00274 -0.75934 D5 -2.92197 0.00003 -0.00143 0.00016 -0.00127 -2.92323 D6 1.28177 0.00001 -0.00208 -0.00028 -0.00236 1.27941 D7 -2.96567 -0.00002 -0.00247 0.00044 -0.00203 -2.96770 D8 1.15215 0.00003 -0.00098 0.00042 -0.00056 1.15159 D9 -0.92731 0.00000 -0.00163 -0.00002 -0.00165 -0.92896 D10 1.25454 -0.00001 -0.00351 0.00070 -0.00281 1.25173 D11 -0.91083 0.00004 -0.00202 0.00068 -0.00134 -0.91217 D12 -2.99028 0.00002 -0.00267 0.00024 -0.00243 -2.99271 D13 -3.11037 -0.00002 0.00050 -0.00008 0.00044 -3.10993 D14 1.11985 0.00004 -0.00172 0.00130 -0.00041 1.11944 D15 -1.03064 0.00003 0.00004 0.00033 0.00038 -1.03025 D16 -1.07965 -0.00001 0.00040 -0.00006 0.00035 -1.07930 D17 -3.13262 0.00004 -0.00182 0.00132 -0.00051 -3.13312 D18 1.00009 0.00003 -0.00006 0.00035 0.00029 1.00037 D19 1.00550 -0.00000 0.00034 0.00040 0.00073 1.00623 D20 -1.04747 0.00005 -0.00189 0.00177 -0.00012 -1.04759 D21 3.08523 0.00004 -0.00012 0.00080 0.00068 3.08591 D22 -0.37711 0.00008 0.01625 0.00095 0.01722 -0.35989 D23 -2.52488 0.00002 0.01552 0.00080 0.01634 -2.50854 D24 1.61934 0.00004 0.01470 0.00120 0.01590 1.63524 D25 -0.11576 -0.00010 -0.01872 -0.00065 -0.01935 -0.13511 D26 2.01087 -0.00009 -0.01851 -0.00052 -0.01902 1.99185 D27 -2.15845 -0.00009 -0.01970 -0.00006 -0.01974 -2.17819 D28 -2.51646 -0.00001 -0.01916 -0.00072 -0.01990 -2.53636 D29 0.66221 -0.00001 -0.02057 0.00039 -0.02020 0.64201 D30 1.67979 -0.00001 -0.01954 -0.00105 -0.02057 1.65922 D31 -1.42472 -0.00001 -0.02095 0.00006 -0.02087 -1.44559 D32 -0.38584 -0.00001 -0.01724 -0.00167 -0.01891 -0.40476 D33 2.79282 -0.00001 -0.01864 -0.00057 -0.01921 2.77361 D34 0.52885 0.00007 0.01344 0.00008 0.01352 0.54237 D35 2.59003 0.00008 0.01088 0.00115 0.01202 2.60205 D36 -1.51763 0.00005 0.01336 0.00032 0.01368 -1.50395 D37 -1.01482 -0.00001 0.00053 -0.00021 0.00033 -1.01449 D38 0.99182 -0.00003 0.00195 -0.00104 0.00091 0.99273 D39 -3.10389 -0.00004 0.00080 -0.00057 0.00023 -3.10366 D40 -3.00804 0.00000 0.00288 -0.00048 0.00242 -3.00562 D41 -1.00140 -0.00002 0.00430 -0.00131 0.00300 -0.99840 D42 1.18608 -0.00003 0.00315 -0.00084 0.00232 1.18840 D43 1.08714 0.00002 0.00049 0.00036 0.00085 1.08799 D44 3.09378 0.00000 0.00190 -0.00047 0.00143 3.09521 D45 -1.00193 -0.00001 0.00075 -0.00001 0.00075 -1.00118 D46 0.95318 -0.00000 0.00138 -0.00104 0.00034 0.95352 D47 -1.20968 -0.00002 0.00057 -0.00021 0.00036 -1.20931 D48 2.95908 0.00002 0.00100 -0.00028 0.00072 2.95980 D49 -1.07677 -0.00002 0.00152 -0.00148 0.00005 -1.07672 D50 3.04356 -0.00004 0.00072 -0.00064 0.00008 3.04363 D51 0.92913 -0.00000 0.00114 -0.00071 0.00043 0.92956 D52 3.11377 -0.00003 0.00237 -0.00156 0.00081 3.11459 D53 0.95091 -0.00006 0.00157 -0.00073 0.00084 0.95175 D54 -1.16352 -0.00002 0.00199 -0.00080 0.00119 -1.16232 D55 -0.97187 -0.00006 0.00750 -0.00294 0.00456 -0.96732 D56 -3.03129 -0.00004 0.00671 -0.00257 0.00414 -3.02715 D57 1.19978 -0.00005 0.00628 -0.00205 0.00423 1.20401 D58 -1.03161 -0.00000 -0.00013 0.00008 -0.00005 -1.03165 D59 1.09014 0.00002 0.00068 -0.00077 -0.00010 1.09004 D60 -3.10153 0.00000 -0.00010 -0.00028 -0.00038 -3.10191 D61 -2.91018 0.00002 0.00038 0.00005 0.00042 -2.90976 D62 1.21234 0.00002 -0.00053 0.00086 0.00033 1.21267 D63 -0.80607 -0.00000 0.00030 0.00004 0.00033 -0.80574 D64 1.03793 0.00002 -0.00125 0.00084 -0.00042 1.03751 D65 -3.13140 0.00005 -0.00001 0.00021 0.00020 -3.13120 D66 -1.04136 -0.00002 -0.00094 0.00026 -0.00068 -1.04203 D67 -1.20549 0.00001 -0.00076 -0.00048 -0.00125 -1.20674 D68 0.96468 -0.00000 -0.00077 -0.00050 -0.00127 0.96341 D69 3.02115 -0.00001 -0.00067 -0.00037 -0.00104 3.02011 D70 3.06688 0.00001 -0.00208 0.00026 -0.00182 3.06507 D71 -1.04613 -0.00000 -0.00209 0.00025 -0.00184 -1.04797 D72 1.01034 -0.00001 -0.00198 0.00037 -0.00161 1.00873 D73 0.95967 0.00004 -0.00180 0.00042 -0.00139 0.95828 D74 3.12984 0.00003 -0.00182 0.00040 -0.00141 3.12843 D75 -1.09688 0.00002 -0.00171 0.00053 -0.00118 -1.09806 D76 0.93972 0.00003 0.00719 -0.00158 0.00561 0.94533 D77 -1.20035 0.00001 0.00661 -0.00148 0.00513 -1.19521 D78 3.02521 0.00007 0.00665 -0.00112 0.00553 3.03074 D79 -1.07606 -0.00000 0.00022 -0.00035 -0.00013 -1.07620 D80 1.04752 -0.00001 0.00002 -0.00009 -0.00007 1.04745 D81 3.11889 -0.00000 -0.00001 -0.00011 -0.00012 3.11877 D82 -3.09651 -0.00000 -0.00092 0.00104 0.00012 -3.09640 D83 0.04332 -0.00001 -0.00126 0.00102 -0.00024 0.04308 D84 0.00913 -0.00000 0.00049 -0.00004 0.00045 0.00958 D85 -3.13422 -0.00000 0.00015 -0.00006 0.00009 -3.13414 D86 3.09908 -0.00000 0.00093 -0.00104 -0.00011 3.09898 D87 -0.06396 -0.00001 0.00146 -0.00147 -0.00000 -0.06396 D88 -0.00581 -0.00000 -0.00042 0.00005 -0.00037 -0.00619 D89 3.11433 -0.00001 0.00011 -0.00038 -0.00027 3.11406 D90 -0.00461 0.00000 -0.00041 0.00003 -0.00039 -0.00500 D91 -3.13981 -0.00000 -0.00007 -0.00005 -0.00012 -3.13994 D92 3.13873 0.00001 -0.00008 0.00005 -0.00003 3.13870 D93 0.00353 0.00000 0.00027 -0.00003 0.00023 0.00376 D94 -0.00330 0.00000 0.00026 -0.00002 0.00024 -0.00306 D95 -3.13775 0.00000 0.00022 0.00009 0.00031 -3.13745 D96 3.13179 0.00001 -0.00009 0.00007 -0.00002 3.13177 D97 -0.00266 0.00001 -0.00013 0.00017 0.00004 -0.00262 D98 0.00654 -0.00001 -0.00020 0.00002 -0.00017 0.00636 D99 -3.13032 0.00000 0.00017 0.00002 0.00020 -3.13012 D100 -3.14156 -0.00001 -0.00016 -0.00007 -0.00024 3.14138 D101 0.00477 0.00000 0.00020 -0.00007 0.00013 0.00490 D102 -0.01174 0.00003 0.00101 0.00038 0.00138 -0.01035 D103 3.13673 0.00003 0.00097 0.00048 0.00145 3.13818 D104 -0.00193 0.00001 0.00028 -0.00004 0.00024 -0.00169 D105 -3.12201 0.00001 -0.00027 0.00040 0.00012 -3.12188 D106 3.13479 -0.00000 -0.00009 -0.00004 -0.00013 3.13465 D107 0.01471 0.00000 -0.00064 0.00039 -0.00025 0.01446 D108 -1.05778 -0.00002 -0.00089 -0.00050 -0.00139 -1.05917 D109 1.07884 -0.00003 -0.00087 -0.00054 -0.00141 1.07743 D110 -3.13123 -0.00003 -0.00080 -0.00055 -0.00135 -3.13258 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.071019 0.001800 NO RMS Displacement 0.021413 0.001200 NO Predicted change in Energy=-5.810648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104262 -0.002049 0.032197 2 8 0 -0.114917 0.027509 1.459838 3 6 0 1.269428 0.061675 1.835263 4 8 0 2.026176 -0.438213 0.698013 5 6 0 1.064024 -0.920873 -0.237456 6 6 0 1.423136 -0.828367 -1.708311 7 6 0 0.134087 -1.228616 -2.479160 8 8 0 -0.990551 -0.434643 -2.088973 9 6 0 -1.348468 -0.489782 -0.691386 10 6 0 -2.568715 0.401420 -0.471822 11 8 0 -3.026116 0.306990 0.866404 12 1 0 -2.274659 0.503648 1.451574 13 1 0 -2.321493 1.437040 -0.757763 14 1 0 -3.389330 0.067279 -1.113411 15 1 0 -1.594293 -1.516186 -0.393138 16 8 0 -0.086696 -2.591405 -2.271884 17 6 0 -1.052260 -3.158742 -3.148758 18 1 0 -2.037545 -2.694869 -3.021014 19 1 0 -0.740145 -3.050358 -4.197642 20 1 0 -1.112306 -4.220402 -2.900279 21 1 0 0.253292 -1.009475 -3.548328 22 1 0 1.642438 0.220949 -1.961699 23 8 0 2.476595 -1.676404 -2.120125 24 1 0 3.236449 -1.475319 -1.550721 25 1 0 0.800827 -1.961353 -0.004761 26 6 0 1.502370 -0.740450 3.086564 27 6 0 2.461734 -0.318718 4.006302 28 6 0 2.747184 -1.061981 5.154095 29 6 0 2.051723 -2.253177 5.390481 30 6 0 1.076715 -2.681925 4.475318 31 6 0 0.808586 -1.933782 3.338819 32 1 0 0.040867 -2.262467 2.646107 33 1 0 0.541278 -3.602993 4.682941 34 8 0 2.238619 -3.059215 6.473896 35 6 0 3.213618 -2.682393 7.433643 36 1 0 4.216207 -2.626389 6.989696 37 1 0 2.970547 -1.717890 7.898639 38 1 0 3.200165 -3.463311 8.196014 39 1 0 3.498012 -0.703846 5.848776 40 1 0 3.004463 0.607593 3.830619 41 1 0 1.593226 1.102330 1.975847 42 1 0 0.125421 1.006733 -0.348940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427987 0.000000 3 C 2.267627 1.434755 0.000000 4 O 2.274272 2.319818 1.454611 0.000000 5 C 1.510576 2.273794 2.302988 1.426114 0.000000 6 C 2.458681 3.624265 3.656872 2.511229 1.516882 7 C 2.805030 4.141928 4.644147 3.781424 2.446370 8 O 2.339232 3.684343 4.555597 4.107060 2.808169 9 C 1.519705 2.533180 3.679869 3.649836 2.492389 10 C 2.547617 3.145194 4.491037 4.815238 3.873006 11 O 3.054282 2.984184 4.410280 5.109729 4.410827 12 H 2.642155 2.211620 3.592091 4.466782 4.003609 13 H 2.758827 3.431255 4.637901 4.953593 4.158388 14 H 3.479784 4.164730 5.513505 5.732755 4.645008 15 H 2.166497 2.829322 3.956805 3.931975 2.728604 16 O 3.466101 4.559085 5.074107 4.233290 2.872930 17 C 4.580599 5.680666 6.371953 5.628116 4.238207 18 H 4.506768 5.584432 6.489841 5.952939 4.529347 19 H 5.252435 6.470800 7.079483 6.200264 4.844874 20 H 5.235463 6.168481 6.814265 6.091201 4.765914 21 H 3.736698 5.127635 5.582378 4.636903 3.409840 22 H 2.660134 3.851316 3.818563 2.766914 2.147401 23 O 3.754567 4.736601 4.485896 3.110932 2.471969 24 H 3.979511 4.749065 4.206710 2.756294 2.598367 25 H 2.158569 2.634238 2.774512 2.077336 1.098188 26 C 3.529258 2.419011 1.504467 2.463919 3.357650 27 C 4.741110 3.639159 2.505933 3.338977 4.508399 28 C 5.957184 4.798557 3.802764 4.556930 5.649935 29 C 6.198956 5.034462 4.313942 5.031302 5.867219 30 C 5.321444 4.225415 3.812397 4.494859 5.031074 31 C 3.936830 2.868813 2.540650 3.270032 3.725718 32 H 3.458768 2.583697 2.751084 3.326323 3.340907 33 H 5.917173 4.898931 4.697793 5.300981 5.628262 34 O 7.505387 6.340960 5.674170 6.346307 7.141038 35 C 8.542481 7.355886 6.530823 7.198269 8.159012 36 H 8.600024 7.508738 6.517467 7.012106 8.067018 37 H 8.618554 7.350147 6.544096 7.374173 8.394410 38 H 9.462954 8.279593 7.524123 8.170037 9.063693 39 H 6.877608 5.731572 4.654127 5.363509 6.558477 40 H 4.946095 3.960762 2.699967 3.444413 4.759281 41 H 2.806937 2.083088 1.098895 2.047823 3.045015 42 H 1.102571 2.070827 2.640574 2.607076 2.146873 6 7 8 9 10 6 C 0.000000 7 C 1.554367 0.000000 8 O 2.475037 1.430892 0.000000 9 C 2.971626 2.437208 1.443743 0.000000 10 C 4.356163 3.740530 2.409311 1.526910 0.000000 11 O 5.264412 4.851574 3.664396 2.424059 1.417386 12 H 5.043097 4.924781 3.881339 2.537127 1.948428 13 H 4.478600 4.012332 2.654566 2.159590 1.102448 14 H 4.931117 3.994882 2.637762 2.157207 1.093936 15 H 3.362685 2.724240 2.100023 1.096761 2.152418 16 O 2.388620 1.396031 2.345642 2.916652 4.284582 17 C 3.692305 2.362449 2.923640 3.640022 4.705356 18 H 4.145278 2.675722 2.659609 3.280915 4.045680 19 H 3.976657 2.652585 3.369148 4.384112 5.398164 20 H 4.399450 3.268275 3.873631 4.341947 5.420311 21 H 2.187921 1.097885 2.001823 3.316298 4.406726 22 H 1.101528 2.155024 2.716364 3.326312 4.470583 23 O 1.413695 2.411797 3.682939 4.252113 5.699948 24 H 1.931706 3.247694 4.386372 4.767725 6.195652 25 H 2.138458 2.665351 3.143854 2.693778 4.141818 26 C 4.796335 5.752199 5.752770 4.739516 5.526275 27 C 5.830542 6.950329 7.006003 6.051047 6.773301 28 C 6.992875 8.069860 8.174733 7.160407 7.877263 29 C 7.267602 8.164454 8.276758 7.187486 7.922242 30 C 6.464746 7.166968 7.239736 6.114068 6.875345 31 C 5.203185 5.899245 5.911450 4.793805 5.601813 32 H 4.788346 5.229331 5.179357 4.026353 4.860833 33 H 7.023127 7.556399 7.631760 6.492042 7.230419 34 O 8.519988 9.377493 9.520433 8.414894 9.128497 35 C 9.498345 10.481444 10.649302 9.572683 10.268479 36 H 9.310717 10.405610 10.692816 9.722639 10.529817 37 H 9.771347 10.769569 10.820786 9.692815 10.258632 38 H 10.401751 11.329345 11.511555 10.417189 11.106193 39 H 7.837741 8.996994 9.122913 8.142967 8.830445 40 H 5.936525 7.171056 7.217200 6.371874 7.043709 41 H 4.162877 5.235407 5.055784 4.278144 4.878946 42 H 2.626698 3.087831 2.520054 2.128186 2.764033 11 12 13 14 15 11 O 0.000000 12 H 0.972515 0.000000 13 H 2.100340 2.398871 0.000000 14 H 2.027081 2.830558 1.772853 0.000000 15 H 2.638282 2.818792 3.063220 2.499663 0.000000 16 O 5.185531 5.313255 4.849253 4.395231 2.637922 17 C 5.659411 6.005865 5.333763 4.473449 3.253496 18 H 5.010035 5.503706 4.719704 3.618803 2.914018 19 H 6.491688 6.848309 5.871130 5.123507 4.190168 20 H 6.192564 6.527354 6.169211 5.173195 3.718986 21 H 5.654861 5.803369 4.516880 4.511864 3.691280 22 H 5.459026 5.203268 4.317533 5.105086 3.994302 23 O 6.567574 6.331199 5.879729 6.201853 4.424961 24 H 6.945419 6.580456 6.324662 6.817023 4.967669 25 H 4.533189 4.201875 4.675999 4.785590 2.466902 26 C 5.151060 4.299642 5.843137 6.497765 4.722225 27 C 6.353500 5.443927 6.975547 7.784305 6.102487 28 C 7.320476 6.432634 8.178427 8.843850 7.058790 29 C 7.266785 6.467817 8.399025 8.791484 6.876541 30 C 6.228249 5.524727 7.476552 7.664044 5.674071 31 C 5.083191 4.359950 6.159693 6.438097 4.458218 32 H 4.379022 3.799996 5.554586 5.597137 3.530961 33 H 6.525351 5.935970 7.949758 7.906850 5.889142 34 O 8.395995 7.634618 9.659597 9.950679 8.014256 35 C 9.539356 8.721078 10.710104 11.145033 9.259295 36 H 9.927268 9.088415 10.921360 11.435051 9.460480 37 H 9.461101 8.603027 10.625092 11.173716 9.467418 38 H 10.329808 9.549762 11.604839 11.939511 10.027545 39 H 8.271038 7.356437 9.060706 9.823552 8.096478 40 H 6.726427 5.791356 7.078633 8.100369 6.595386 41 H 4.816819 3.948901 4.786406 5.953210 4.756993 42 H 3.449477 3.042258 2.517874 3.717589 3.053602 16 17 18 19 20 16 O 0.000000 17 C 1.422355 0.000000 18 H 2.092299 1.096487 0.000000 19 H 2.084749 1.099690 1.787197 0.000000 20 H 2.024942 1.092003 1.788266 1.786241 0.000000 21 H 2.060923 2.546265 2.892498 2.360875 3.548926 22 H 3.315939 4.482501 4.813151 4.623591 5.309911 23 O 2.725934 3.963360 4.714481 4.068322 4.467749 24 H 3.578969 4.876542 5.609285 5.029935 5.316810 25 H 2.514857 3.840884 4.206207 4.597910 4.140943 26 C 5.887625 7.159156 7.324838 7.963931 7.401952 27 C 7.146692 8.462197 8.675988 9.220552 8.700446 28 C 8.094145 9.368541 9.612095 10.176940 9.473344 29 C 7.962352 9.130901 9.363249 10.018089 9.089431 30 C 6.847368 7.930096 8.117498 8.868876 7.845901 31 C 5.719614 6.859441 7.009079 7.774545 6.916994 32 H 4.930629 5.964788 6.051696 6.933083 5.993807 33 H 7.056007 8.004513 8.174713 8.989560 7.785933 34 O 9.061710 10.170313 10.419771 11.079478 10.022585 35 C 10.251712 11.419801 11.699347 12.290420 11.307920 36 H 10.212397 11.438024 11.803746 12.243435 11.346609 37 H 10.655951 11.845000 12.052978 12.722607 11.813082 38 H 11.006387 12.119395 12.403460 13.011506 11.928886 39 H 9.075138 10.377240 10.643295 11.153413 10.496055 40 H 7.551781 8.908086 9.125403 9.584137 9.249991 41 H 5.874439 7.170559 7.250506 7.797526 7.708955 42 H 4.085254 5.155298 5.051758 5.658772 5.946784 21 22 23 24 25 21 H 0.000000 22 H 2.441529 0.000000 23 O 2.725368 2.078669 0.000000 24 H 3.620314 2.363705 0.970585 0.000000 25 H 3.709815 3.049648 2.713698 2.925488 0.000000 26 C 6.756801 5.140902 5.379102 5.005145 3.396919 27 C 7.901063 6.048100 6.275081 5.728736 4.641711 28 C 9.052869 7.314431 7.305137 6.735339 5.586679 29 C 9.202361 7.768099 7.544692 7.084414 5.546038 30 C 8.237354 7.083919 6.816936 6.514100 4.546037 31 C 6.971046 5.782185 5.713893 5.478350 3.343703 32 H 6.323459 5.473962 5.384534 5.333358 2.774042 33 H 8.634990 7.745084 7.330682 7.116845 4.973620 34 O 10.420553 9.070511 8.707813 8.240077 6.726481 35 C 11.496342 9.958437 9.634818 9.065117 7.853109 36 H 11.374052 9.739563 9.322959 8.673155 7.812140 37 H 11.786364 10.136530 10.031020 9.456213 8.199433 38 H 12.354552 10.916933 10.494729 9.947476 8.675565 39 H 9.946215 8.080961 8.092747 7.444202 6.566584 40 H 8.039448 5.962848 6.395831 5.775047 5.115236 41 H 6.063964 4.035285 5.027792 4.667027 3.733210 42 H 3.783851 2.349423 3.983006 4.157325 3.063358 26 27 28 29 30 26 C 0.000000 27 C 1.394329 0.000000 28 C 2.434672 1.396908 0.000000 29 C 2.810367 2.413750 1.399462 0.000000 30 C 2.424694 2.779029 2.423928 1.404275 0.000000 31 C 1.403214 2.405590 2.795251 2.420066 1.386810 32 H 2.155580 3.389526 3.880119 3.402237 2.143581 33 H 3.415591 3.864253 3.397757 2.145707 1.085434 34 O 4.170461 3.694472 2.447336 1.363237 2.342367 35 C 5.059309 4.230716 2.835425 2.389297 3.649390 36 H 5.114305 4.159827 2.823974 2.716941 4.022635 37 H 5.125134 4.167357 2.830659 2.724267 4.029279 38 H 6.033487 5.290316 3.901904 3.264102 4.354674 39 H 3.407894 2.148699 1.083782 2.168459 3.414947 40 H 2.151075 1.087875 2.145986 3.394832 3.866882 41 H 2.153552 2.626105 4.014613 4.809300 4.564506 42 H 4.092839 5.116963 6.437128 6.875944 6.146920 31 32 33 34 35 31 C 0.000000 32 H 1.085023 0.000000 33 H 2.159718 2.489199 0.000000 34 O 3.624955 4.485186 2.526694 0.000000 35 C 4.807514 5.758749 3.944017 1.419061 0.000000 36 H 5.041874 6.035948 4.447469 2.089077 1.097912 37 H 5.051004 6.038931 4.449233 2.089202 1.097985 38 H 5.625963 6.498051 4.408047 2.013345 1.091432 39 H 3.878871 4.963692 4.301918 2.743102 2.550947 40 H 3.394456 4.292227 4.952047 4.584638 4.883599 41 H 3.419258 3.765756 5.529467 6.161771 6.836471 42 H 4.765806 4.434538 6.836837 8.218797 9.149602 36 37 38 39 40 36 H 0.000000 37 H 1.789753 0.000000 38 H 1.785493 1.785400 0.000000 39 H 2.348121 2.347007 3.634954 0.000000 40 H 4.680462 4.685916 5.972205 2.456913 0.000000 41 H 6.776581 6.702993 7.881485 4.678681 2.382548 42 H 9.153671 9.140070 10.121838 7.260313 5.090866 41 42 41 H 0.000000 42 H 2.751041 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 -1.508951 0.703085 -0.780200 2 8 0 -0.193666 1.252467 -0.694448 3 6 0 0.649526 0.284322 -1.334951 4 8 0 -0.076194 -0.976298 -1.327187 5 6 0 -1.236737 -0.760998 -0.526822 6 6 0 -2.479772 -1.553406 -0.884433 7 6 0 -3.614746 -0.974847 0.006161 8 8 0 -3.745891 0.441666 -0.147930 9 6 0 -2.574385 1.223013 0.170604 10 6 0 -2.908705 2.698177 -0.038143 11 8 0 -1.823750 3.520409 0.356560 12 1 0 -1.032308 3.216641 -0.120021 13 1 0 -3.197909 2.862497 -1.089215 14 1 0 -3.762277 2.974733 0.587657 15 1 0 -2.274287 1.066294 1.213803 16 8 0 -3.353014 -1.338253 1.328408 17 6 0 -4.451234 -1.137003 2.209604 18 1 0 -4.739042 -0.080333 2.263437 19 1 0 -5.322102 -1.728237 1.891246 20 1 0 -4.126379 -1.478736 3.194570 21 1 0 -4.586103 -1.366870 -0.322676 22 1 0 -2.750393 -1.348208 -1.932298 23 8 0 -2.388401 -2.944755 -0.651337 24 1 0 -1.609018 -3.259145 -1.136885 25 1 0 -1.002080 -0.934240 0.531923 26 6 0 1.980462 0.193339 -0.639428 27 6 0 3.132106 -0.053184 -1.385819 28 6 0 4.379651 -0.198235 -0.774310 29 6 0 4.478369 -0.088118 0.617315 30 6 0 3.326091 0.169592 1.377466 31 6 0 2.094719 0.306988 0.754501 32 1 0 1.212269 0.524254 1.347253 33 1 0 3.426268 0.262037 2.454306 34 8 0 5.637624 -0.205558 1.324953 35 6 0 6.836887 -0.470377 0.614058 36 1 0 6.781074 -1.421748 0.068908 37 1 0 7.074239 0.336506 -0.091758 38 1 0 7.623773 -0.532561 1.367826 39 1 0 5.254605 -0.387704 -1.385163 40 1 0 3.063569 -0.137363 -2.468264 41 1 0 0.782456 0.546389 -2.393829 42 1 0 -1.889715 0.834272 -1.806587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5193792 0.1325865 0.1225163 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 1924.5342425093 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= 4.22D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513769/Gau-27685.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000324 -0.000331 -0.000747 Ang= -0.10 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) = -1110.12398504 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000260538 -0.000076079 0.000363335 2 8 -0.000163905 0.000115663 -0.000240561 3 6 0.000255614 -0.000252261 -0.000165868 4 8 -0.000051669 0.000214661 0.000077562 5 6 -0.000330140 0.000061606 -0.000032510 6 6 0.000681284 -0.000208116 -0.000107422 7 6 -0.000395391 -0.000115938 0.000051474 8 8 0.000052174 0.000046220 -0.000100837 9 6 0.000061868 -0.000129018 0.000116882 10 6 0.000084860 -0.000096551 -0.000090053 11 8 -0.000014066 0.000052288 0.000015718 12 1 -0.000011724 -0.000007151 -0.000019996 13 1 0.000043102 0.000021092 -0.000004184 14 1 -0.000044424 -0.000012363 -0.000003820 15 1 -0.000024250 -0.000015420 0.000022592 16 8 0.000045657 0.000179397 -0.000031778 17 6 -0.000019050 -0.000101938 -0.000042328 18 1 -0.000022700 0.000024389 0.000015711 19 1 0.000014074 0.000017008 -0.000009994 20 1 -0.000004226 -0.000010122 -0.000000364 21 1 0.000022365 0.000028406 -0.000046405 22 1 -0.000046602 0.000041727 -0.000022783 23 8 -0.000312657 0.000122373 0.000306290 24 1 0.000036915 0.000075115 -0.000066572 25 1 -0.000021038 -0.000046458 -0.000029539 26 6 0.000071469 0.000212284 -0.000021511 27 6 -0.000029022 0.000013925 -0.000086791 28 6 0.000071161 0.000004347 0.000093087 29 6 0.000141896 0.000059287 0.000226515 30 6 -0.000240669 -0.000006675 -0.000338151 31 6 -0.000048672 -0.000285375 0.000150554 32 1 -0.000051034 0.000051224 -0.000017316 33 1 0.000027129 -0.000040238 0.000072081 34 8 0.000005482 -0.000062126 -0.000083787 35 6 -0.000000685 0.000004231 0.000072082 36 1 0.000030727 0.000000448 -0.000020925 37 1 0.000001312 0.000030658 -0.000004941 38 1 -0.000029393 0.000000773 -0.000005821 39 1 0.000016212 -0.000017127 0.000029592 40 1 0.000006553 0.000038313 -0.000023767 41 1 0.000018872 0.000011757 0.000051208 42 1 -0.000087948 0.000055765 -0.000046658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681284 RMS 0.000130982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393946 RMS 0.000059347 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 4 5 6 7 8 9 10 11 DE= -9.99D-06 DEPred=-5.81D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 1.4270D+00 2.1956D-01 Trust test= 1.72D+00 RLast= 7.32D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00381 0.00513 0.00657 0.01126 Eigenvalues --- 0.01242 0.01339 0.01376 0.01469 0.01509 Eigenvalues --- 0.01668 0.01918 0.01981 0.02648 0.02791 Eigenvalues --- 0.02809 0.02825 0.02836 0.02842 0.02848 Eigenvalues --- 0.02867 0.03030 0.03320 0.04335 0.04507 Eigenvalues --- 0.04862 0.05119 0.05153 0.05307 0.05459 Eigenvalues --- 0.05834 0.05854 0.06454 0.06507 0.06849 Eigenvalues --- 0.07245 0.07452 0.07638 0.08221 0.09099 Eigenvalues --- 0.09834 0.10048 0.10113 0.10478 0.10608 Eigenvalues --- 0.10669 0.11684 0.13497 0.14642 0.15016 Eigenvalues --- 0.15934 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16010 0.16039 0.16080 Eigenvalues --- 0.16140 0.16505 0.16813 0.17132 0.18139 Eigenvalues --- 0.19377 0.19941 0.21980 0.22152 0.22888 Eigenvalues --- 0.23639 0.23889 0.24228 0.24815 0.25025 Eigenvalues --- 0.25196 0.25381 0.26933 0.28776 0.29335 Eigenvalues --- 0.30514 0.31064 0.31326 0.31530 0.31583 Eigenvalues --- 0.31679 0.31759 0.31811 0.31944 0.31958 Eigenvalues --- 0.31971 0.31999 0.32021 0.32055 0.32092 Eigenvalues --- 0.32841 0.33269 0.33352 0.33482 0.33824 Eigenvalues --- 0.36440 0.36860 0.37323 0.38171 0.42035 Eigenvalues --- 0.42782 0.43141 0.43259 0.43774 0.45002 Eigenvalues --- 0.48714 0.49908 0.50328 0.50610 0.55933 Eigenvalues --- 0.56408 0.57235 0.59072 0.59351 0.62988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.30655623D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.14015 -0.89421 -0.22091 -0.02503 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02997272 RMS(Int)= 0.00016047 Iteration 2 RMS(Cart)= 0.00034809 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69850 -0.00019 0.00074 -0.00036 0.00040 2.69890 R2 2.85458 -0.00016 0.00052 -0.00048 0.00003 2.85460 R3 2.87183 0.00003 -0.00001 0.00014 0.00012 2.87194 R4 2.08356 0.00005 -0.00021 0.00008 -0.00013 2.08342 R5 2.71129 0.00015 0.00003 0.00040 0.00041 2.71170 R6 2.74882 -0.00021 0.00025 -0.00050 -0.00027 2.74855 R7 2.84303 0.00003 0.00121 -0.00004 0.00117 2.84420 R8 2.07661 0.00002 -0.00047 0.00007 -0.00039 2.07622 R9 2.69496 0.00003 -0.00080 0.00019 -0.00060 2.69436 R10 2.86649 -0.00000 -0.00033 -0.00003 -0.00037 2.86613 R11 2.07528 0.00004 0.00009 0.00006 0.00015 2.07542 R12 2.93733 0.00024 -0.00058 0.00064 0.00007 2.93739 R13 2.08159 0.00004 -0.00013 0.00010 -0.00003 2.08156 R14 2.67150 -0.00039 0.00118 -0.00084 0.00034 2.67183 R15 2.70399 -0.00013 0.00019 -0.00026 -0.00003 2.70396 R16 2.63812 -0.00012 0.00045 -0.00023 0.00022 2.63834 R17 2.07470 0.00005 -0.00006 0.00008 0.00002 2.07472 R18 2.72828 0.00007 -0.00005 0.00012 0.00007 2.72835 R19 2.88544 -0.00009 0.00035 -0.00030 0.00005 2.88549 R20 2.07258 0.00003 0.00007 0.00001 0.00008 2.07266 R21 2.67847 0.00000 0.00027 -0.00007 0.00021 2.67868 R22 2.08332 0.00003 -0.00010 0.00006 -0.00004 2.08328 R23 2.06724 0.00004 0.00005 0.00004 0.00009 2.06733 R24 1.83779 -0.00002 0.00009 -0.00004 0.00005 1.83784 R25 2.68786 0.00007 -0.00021 0.00017 -0.00004 2.68783 R26 2.07206 0.00003 0.00005 0.00002 0.00007 2.07213 R27 2.07811 0.00002 0.00006 -0.00001 0.00005 2.07817 R28 2.06359 0.00001 0.00003 0.00001 0.00004 2.06363 R29 1.83414 0.00001 0.00008 -0.00001 0.00007 1.83421 R30 2.63490 0.00003 0.00130 -0.00023 0.00106 2.63596 R31 2.65169 0.00024 -0.00121 0.00053 -0.00068 2.65101 R32 2.63977 0.00015 -0.00093 0.00034 -0.00059 2.63918 R33 2.05579 0.00004 0.00004 0.00005 0.00009 2.05588 R34 2.64460 0.00006 0.00100 -0.00014 0.00086 2.64545 R35 2.04805 0.00002 0.00003 0.00003 0.00006 2.04811 R36 2.65370 0.00027 -0.00128 0.00055 -0.00072 2.65297 R37 2.57615 -0.00002 0.00018 -0.00005 0.00013 2.57627 R38 2.62069 -0.00010 0.00138 -0.00036 0.00102 2.62171 R39 2.05117 0.00003 -0.00002 0.00006 0.00004 2.05121 R40 2.05040 0.00003 -0.00006 0.00002 -0.00004 2.05035 R41 2.68164 0.00004 -0.00019 0.00009 -0.00010 2.68154 R42 2.07475 0.00004 0.00007 0.00003 0.00010 2.07486 R43 2.07489 0.00002 0.00004 0.00002 0.00006 2.07495 R44 2.06251 -0.00000 0.00005 -0.00003 0.00002 2.06253 A1 1.76892 0.00005 -0.00004 0.00029 0.00021 1.76913 A2 2.06753 0.00001 -0.00115 0.00014 -0.00098 2.06654 A3 1.90521 -0.00000 -0.00008 0.00032 0.00024 1.90545 A4 1.93156 -0.00007 0.00090 -0.00082 0.00010 1.93166 A5 1.91102 0.00003 -0.00035 0.00041 0.00004 1.91106 A6 1.87507 -0.00002 0.00068 -0.00027 0.00042 1.87549 A7 1.82854 -0.00003 0.00346 0.00002 0.00329 1.83182 A8 1.86419 -0.00002 0.00038 0.00007 0.00030 1.86449 A9 1.93299 -0.00000 -0.00023 0.00010 -0.00009 1.93291 A10 1.91807 0.00002 0.00126 -0.00009 0.00121 1.91927 A11 1.96761 0.00003 0.00080 -0.00011 0.00076 1.96838 A12 1.84645 -0.00001 -0.00225 0.00012 -0.00211 1.84433 A13 1.93144 -0.00002 0.00002 -0.00010 -0.00010 1.93135 A14 1.85268 0.00000 -0.00192 0.00004 -0.00212 1.85055 A15 1.77096 -0.00001 -0.00157 0.00028 -0.00135 1.76961 A16 1.89557 0.00008 -0.00064 0.00071 0.00007 1.89565 A17 1.93169 0.00001 0.00013 -0.00002 0.00011 1.93180 A18 2.04394 -0.00007 -0.00071 -0.00017 -0.00085 2.04310 A19 1.92129 0.00003 0.00112 -0.00015 0.00099 1.92228 A20 1.89650 -0.00003 0.00146 -0.00056 0.00090 1.89740 A21 1.84299 -0.00005 0.00045 -0.00036 0.00008 1.84306 A22 1.90528 0.00004 -0.00012 0.00016 0.00004 1.90532 A23 2.00678 -0.00006 0.00061 -0.00052 0.00010 2.00687 A24 1.87163 -0.00003 0.00065 -0.00041 0.00022 1.87186 A25 1.89553 0.00009 -0.00044 0.00046 0.00004 1.89557 A26 1.93486 0.00002 -0.00106 0.00061 -0.00045 1.93441 A27 1.95379 -0.00000 0.00019 -0.00015 0.00004 1.95382 A28 1.88482 0.00001 -0.00011 0.00023 0.00013 1.88495 A29 1.91932 -0.00002 0.00023 -0.00028 -0.00006 1.91926 A30 1.95722 -0.00000 -0.00011 0.00037 0.00026 1.95748 A31 1.81330 0.00002 0.00021 -0.00023 -0.00002 1.81329 A32 1.93544 -0.00001 -0.00040 0.00003 -0.00037 1.93507 A33 2.02375 -0.00007 -0.00032 0.00018 -0.00014 2.02361 A34 1.81903 0.00007 0.00005 0.00005 0.00009 1.81911 A35 1.98068 -0.00000 0.00036 -0.00006 0.00031 1.98098 A36 1.93304 -0.00000 0.00030 0.00005 0.00034 1.93339 A37 1.89128 -0.00013 0.00100 -0.00094 0.00008 1.89136 A38 1.93323 0.00003 -0.00030 0.00038 0.00007 1.93330 A39 1.90498 0.00003 -0.00132 0.00048 -0.00084 1.90414 A40 1.93347 0.00009 -0.00030 0.00020 -0.00010 1.93337 A41 1.90898 -0.00007 0.00091 -0.00054 0.00037 1.90935 A42 1.91439 0.00001 0.00004 0.00015 0.00018 1.91458 A43 1.96041 -0.00002 -0.00035 -0.00003 -0.00038 1.96003 A44 1.86639 -0.00004 -0.00012 0.00008 -0.00004 1.86635 A45 1.87867 0.00002 -0.00019 0.00016 -0.00003 1.87864 A46 1.88102 -0.00001 -0.00016 0.00002 -0.00014 1.88089 A47 1.98799 0.00007 -0.00017 0.00026 0.00010 1.98809 A48 1.94920 -0.00003 0.00013 -0.00014 -0.00001 1.94919 A49 1.93481 -0.00002 0.00018 -0.00016 0.00002 1.93483 A50 1.85963 0.00002 -0.00012 0.00019 0.00006 1.85970 A51 1.90124 0.00001 -0.00010 0.00002 -0.00007 1.90117 A52 1.91280 0.00001 -0.00000 0.00003 0.00003 1.91283 A53 1.90547 0.00001 -0.00009 0.00007 -0.00002 1.90545 A54 1.86316 0.00000 0.00001 0.00004 0.00005 1.86321 A55 2.08736 0.00001 -0.00206 0.00026 -0.00180 2.08556 A56 2.12513 -0.00003 0.00240 -0.00036 0.00204 2.12717 A57 2.07012 0.00002 -0.00032 0.00008 -0.00024 2.06988 A58 2.11959 0.00001 0.00010 0.00001 0.00011 2.11970 A59 2.08780 -0.00003 -0.00022 -0.00002 -0.00024 2.08756 A60 2.07579 0.00002 0.00012 0.00001 0.00013 2.07592 A61 2.08304 -0.00003 0.00012 -0.00008 0.00004 2.08308 A62 2.08566 0.00005 0.00020 0.00006 0.00026 2.08592 A63 2.11447 -0.00001 -0.00032 0.00002 -0.00030 2.11417 A64 2.08845 0.00002 -0.00018 0.00008 -0.00010 2.08835 A65 2.17656 0.00002 -0.00051 0.00017 -0.00034 2.17621 A66 2.01816 -0.00004 0.00069 -0.00025 0.00044 2.01861 A67 2.09856 -0.00001 0.00010 -0.00003 0.00007 2.09863 A68 2.06795 -0.00008 0.00093 -0.00050 0.00042 2.06837 A69 2.11667 0.00009 -0.00102 0.00053 -0.00050 2.11617 A70 2.10657 -0.00000 0.00018 -0.00006 0.00011 2.10669 A71 2.08597 -0.00004 0.00063 -0.00036 0.00028 2.08624 A72 2.09045 0.00004 -0.00081 0.00041 -0.00040 2.09005 A73 2.06541 0.00000 0.00024 -0.00005 0.00019 2.06559 A74 1.94710 -0.00000 0.00010 -0.00000 0.00010 1.94720 A75 1.94720 -0.00000 0.00012 -0.00003 0.00009 1.94729 A76 1.84830 -0.00003 0.00005 -0.00013 -0.00008 1.84821 A77 1.90561 -0.00000 -0.00012 0.00003 -0.00009 1.90552 A78 1.90731 0.00002 -0.00013 0.00010 -0.00004 1.90727 A79 1.90707 0.00001 -0.00002 0.00004 0.00002 1.90709 D1 0.68330 -0.00002 -0.01150 -0.00054 -0.01210 0.67121 D2 2.79902 -0.00006 -0.01102 -0.00128 -0.01236 2.78665 D3 -1.33207 -0.00008 -0.01105 -0.00126 -0.01234 -1.34440 D4 -0.75934 -0.00003 -0.00369 0.00072 -0.00295 -0.76229 D5 -2.92323 0.00002 -0.00172 0.00043 -0.00127 -2.92451 D6 1.27941 0.00000 -0.00318 0.00069 -0.00249 1.27692 D7 -2.96770 -0.00003 -0.00278 0.00081 -0.00196 -2.96967 D8 1.15159 0.00001 -0.00080 0.00052 -0.00028 1.15130 D9 -0.92896 -0.00000 -0.00226 0.00078 -0.00150 -0.93045 D10 1.25173 0.00001 -0.00395 0.00138 -0.00256 1.24917 D11 -0.91217 0.00006 -0.00197 0.00110 -0.00088 -0.91305 D12 -2.99271 0.00004 -0.00343 0.00135 -0.00209 -2.99481 D13 -3.10993 -0.00005 0.00058 -0.00008 0.00054 -3.10938 D14 1.11944 0.00006 -0.00084 0.00105 0.00024 1.11967 D15 -1.03025 0.00002 0.00040 0.00042 0.00085 -1.02940 D16 -1.07930 -0.00003 0.00045 -0.00024 0.00022 -1.07908 D17 -3.13312 0.00008 -0.00097 0.00089 -0.00008 -3.13321 D18 1.00037 0.00004 0.00028 0.00026 0.00053 1.00091 D19 1.00623 -0.00004 0.00096 -0.00038 0.00058 1.00682 D20 -1.04759 0.00007 -0.00046 0.00075 0.00028 -1.04731 D21 3.08591 0.00003 0.00078 0.00012 0.00089 3.08680 D22 -0.35989 0.00005 0.02235 0.00014 0.02254 -0.33735 D23 -2.50854 0.00003 0.02127 0.00017 0.02146 -2.48708 D24 1.63524 0.00004 0.02054 0.00028 0.02082 1.65606 D25 -0.13511 -0.00005 -0.02524 0.00042 -0.02480 -0.15991 D26 1.99185 -0.00004 -0.02478 0.00053 -0.02423 1.96761 D27 -2.17819 -0.00005 -0.02578 0.00043 -0.02530 -2.20350 D28 -2.53636 -0.00002 -0.02773 -0.00148 -0.02927 -2.56563 D29 0.64201 -0.00002 -0.02815 -0.00097 -0.02917 0.61284 D30 1.65922 -0.00002 -0.02859 -0.00157 -0.03010 1.62912 D31 -1.44559 -0.00001 -0.02900 -0.00105 -0.03000 -1.47559 D32 -0.40476 -0.00002 -0.02628 -0.00159 -0.02786 -0.43261 D33 2.77361 -0.00001 -0.02669 -0.00107 -0.02776 2.74586 D34 0.54237 0.00003 0.01772 -0.00071 0.01698 0.55935 D35 2.60205 0.00009 0.01549 0.00027 0.01572 2.61777 D36 -1.50395 0.00002 0.01792 -0.00076 0.01715 -1.48681 D37 -1.01449 -0.00001 0.00038 -0.00027 0.00011 -1.01438 D38 0.99273 -0.00005 0.00130 -0.00085 0.00043 0.99316 D39 -3.10366 -0.00004 0.00025 -0.00030 -0.00006 -3.10371 D40 -3.00562 -0.00001 0.00326 -0.00102 0.00229 -3.00333 D41 -0.99840 -0.00006 0.00418 -0.00161 0.00261 -0.99579 D42 1.18840 -0.00005 0.00313 -0.00105 0.00212 1.19052 D43 1.08799 0.00003 0.00101 -0.00021 0.00082 1.08880 D44 3.09521 -0.00001 0.00193 -0.00079 0.00114 3.09635 D45 -1.00118 -0.00001 0.00089 -0.00023 0.00065 -1.00053 D46 0.95352 -0.00001 0.00077 -0.00063 0.00015 0.95367 D47 -1.20931 -0.00001 0.00086 -0.00115 -0.00029 -1.20960 D48 2.95980 0.00000 0.00129 -0.00117 0.00011 2.95991 D49 -1.07672 -0.00001 0.00039 -0.00045 -0.00005 -1.07677 D50 3.04363 -0.00002 0.00048 -0.00097 -0.00049 3.04315 D51 0.92956 0.00000 0.00091 -0.00099 -0.00008 0.92948 D52 3.11459 -0.00007 0.00153 -0.00120 0.00033 3.11492 D53 0.95175 -0.00007 0.00162 -0.00172 -0.00011 0.95165 D54 -1.16232 -0.00005 0.00204 -0.00174 0.00030 -1.16202 D55 -0.96732 -0.00008 0.00783 -0.00379 0.00404 -0.96328 D56 -3.02715 -0.00004 0.00718 -0.00333 0.00385 -3.02330 D57 1.20401 -0.00007 0.00728 -0.00347 0.00381 1.20782 D58 -1.03165 -0.00000 -0.00020 0.00015 -0.00006 -1.03172 D59 1.09004 0.00001 -0.00029 0.00060 0.00031 1.09036 D60 -3.10191 0.00001 -0.00070 0.00069 -0.00000 -3.10191 D61 -2.90976 0.00002 0.00041 0.00032 0.00072 -2.90903 D62 1.21267 0.00002 0.00032 0.00010 0.00042 1.21308 D63 -0.80574 -0.00001 0.00037 0.00014 0.00051 -0.80523 D64 1.03751 0.00006 -0.00063 0.00055 -0.00009 1.03743 D65 -3.13120 0.00004 0.00031 0.00004 0.00036 -3.13084 D66 -1.04203 0.00001 -0.00086 0.00028 -0.00058 -1.04262 D67 -1.20674 0.00001 -0.00166 0.00201 0.00035 -1.20638 D68 0.96341 0.00000 -0.00168 0.00174 0.00006 0.96347 D69 3.02011 -0.00001 -0.00135 0.00170 0.00035 3.02046 D70 3.06507 0.00001 -0.00256 0.00258 0.00002 3.06509 D71 -1.04797 -0.00001 -0.00258 0.00231 -0.00027 -1.04824 D72 1.00873 -0.00001 -0.00225 0.00227 0.00002 1.00875 D73 0.95828 0.00003 -0.00201 0.00240 0.00038 0.95866 D74 3.12843 0.00002 -0.00203 0.00212 0.00009 3.12852 D75 -1.09806 0.00001 -0.00171 0.00208 0.00038 -1.09768 D76 0.94533 -0.00003 0.00751 -0.00217 0.00534 0.95067 D77 -1.19521 0.00001 0.00680 -0.00160 0.00521 -1.19001 D78 3.03074 0.00001 0.00731 -0.00183 0.00548 3.03622 D79 -1.07620 0.00000 -0.00001 -0.00008 -0.00009 -1.07629 D80 1.04745 -0.00002 0.00008 -0.00026 -0.00018 1.04727 D81 3.11877 -0.00000 0.00000 -0.00016 -0.00016 3.11862 D82 -3.09640 0.00001 0.00018 0.00058 0.00076 -3.09563 D83 0.04308 0.00001 -0.00027 0.00062 0.00035 0.04343 D84 0.00958 0.00000 0.00064 0.00007 0.00072 0.01029 D85 -3.13414 0.00000 0.00020 0.00011 0.00031 -3.13383 D86 3.09898 -0.00001 -0.00013 -0.00066 -0.00080 3.09818 D87 -0.06396 -0.00003 0.00008 -0.00125 -0.00117 -0.06512 D88 -0.00619 -0.00001 -0.00051 -0.00015 -0.00067 -0.00685 D89 3.11406 -0.00002 -0.00030 -0.00074 -0.00103 3.11303 D90 -0.00500 0.00000 -0.00054 0.00011 -0.00043 -0.00543 D91 -3.13994 -0.00000 -0.00012 -0.00005 -0.00017 -3.14010 D92 3.13870 0.00000 -0.00010 0.00007 -0.00002 3.13868 D93 0.00376 -0.00000 0.00033 -0.00008 0.00024 0.00400 D94 -0.00306 -0.00000 0.00029 -0.00021 0.00008 -0.00298 D95 -3.13745 -0.00000 0.00044 -0.00010 0.00034 -3.13711 D96 3.13177 0.00000 -0.00013 -0.00005 -0.00018 3.13158 D97 -0.00262 0.00000 0.00001 0.00006 0.00007 -0.00255 D98 0.00636 -0.00000 -0.00017 0.00013 -0.00004 0.00632 D99 -3.13012 0.00001 0.00028 0.00019 0.00047 -3.12965 D100 3.14138 -0.00000 -0.00031 0.00003 -0.00027 3.14111 D101 0.00490 0.00000 0.00015 0.00009 0.00024 0.00514 D102 -0.01035 0.00002 0.00119 0.00042 0.00160 -0.00875 D103 3.13818 0.00003 0.00133 0.00052 0.00185 3.14004 D104 -0.00169 0.00001 0.00028 0.00005 0.00034 -0.00135 D105 -3.12188 0.00002 0.00005 0.00065 0.00070 -3.12118 D106 3.13465 -0.00000 -0.00018 -0.00001 -0.00019 3.13447 D107 0.01446 0.00002 -0.00041 0.00059 0.00018 0.01463 D108 -1.05917 -0.00002 -0.00121 -0.00067 -0.00188 -1.06105 D109 1.07743 -0.00002 -0.00121 -0.00066 -0.00187 1.07556 D110 -3.13258 -0.00003 -0.00113 -0.00071 -0.00184 -3.13442 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.101619 0.001800 NO RMS Displacement 0.030080 0.001200 NO Predicted change in Energy=-6.472236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107782 0.015294 0.030207 2 8 0 -0.120052 0.060529 1.457635 3 6 0 1.262917 0.093711 1.838994 4 8 0 2.025604 -0.392023 0.699761 5 6 0 1.068319 -0.896682 -0.228579 6 6 0 1.426704 -0.818717 -1.700253 7 6 0 0.141154 -1.238948 -2.466367 8 8 0 -0.990154 -0.449785 -2.085891 9 6 0 -1.347796 -0.491297 -0.687722 10 6 0 -2.575821 0.391785 -0.478789 11 8 0 -3.032418 0.309269 0.860615 12 1 0 -2.283869 0.524255 1.443107 13 1 0 -2.337923 1.426190 -0.776705 14 1 0 -3.393589 0.042978 -1.116277 15 1 0 -1.585654 -1.516029 -0.377352 16 8 0 -0.068139 -2.601175 -2.243290 17 6 0 -1.028073 -3.187096 -3.114074 18 1 0 -2.017474 -2.730314 -2.992395 19 1 0 -0.716176 -3.088213 -4.163990 20 1 0 -1.079088 -4.246302 -2.853307 21 1 0 0.258774 -1.031634 -3.538074 22 1 0 1.637521 0.229236 -1.966108 23 8 0 2.487549 -1.662619 -2.102090 24 1 0 3.244570 -1.450871 -1.532712 25 1 0 0.814490 -1.936455 0.017659 26 6 0 1.492412 -0.720559 3.083818 27 6 0 2.472516 -0.323240 3.993355 28 6 0 2.756995 -1.077493 5.133816 29 6 0 2.039255 -2.255101 5.374334 30 6 0 1.043793 -2.658696 4.470410 31 6 0 0.776742 -1.899553 3.340312 32 1 0 -0.007261 -2.208693 2.656939 33 1 0 0.491013 -3.568830 4.680893 34 8 0 2.223218 -3.069419 6.452129 35 6 0 3.216883 -2.716321 7.401623 36 1 0 4.215360 -2.680047 6.946369 37 1 0 2.999677 -1.748372 7.872303 38 1 0 3.195641 -3.499273 8.161743 39 1 0 3.524115 -0.738675 5.820386 40 1 0 3.032455 0.592197 3.814415 41 1 0 1.585417 1.132984 1.990709 42 1 0 0.113603 1.021576 -0.362083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428196 0.000000 3 C 2.270831 1.434970 0.000000 4 O 2.272784 2.320133 1.454469 0.000000 5 C 1.510591 2.274158 2.300783 1.425795 0.000000 6 C 2.458600 3.624608 3.658636 2.510143 1.516689 7 C 2.804991 4.141818 4.644401 3.780582 2.446319 8 O 2.339391 3.684300 4.558118 4.105848 2.808316 9 C 1.519767 2.532671 3.679993 3.648944 2.492541 10 C 2.547948 3.144880 4.494094 4.814193 3.873307 11 O 3.054422 2.983317 4.410623 5.108940 4.410975 12 H 2.643990 2.212998 3.594689 4.468075 4.006340 13 H 2.759577 3.431655 4.645797 4.952395 4.159166 14 H 3.480190 4.164298 5.515365 5.731918 4.645384 15 H 2.166832 2.828551 3.951937 3.932525 2.729340 16 O 3.466449 4.558970 5.069434 4.233871 2.873307 17 C 4.581347 5.680852 6.367512 5.628740 4.238742 18 H 4.507927 5.584960 6.486786 5.953663 4.530232 19 H 5.252922 6.470904 7.076529 6.200232 4.845069 20 H 5.236343 6.168692 6.807230 6.092526 4.766603 21 H 3.736717 5.127712 5.584582 4.635735 3.409741 22 H 2.660288 3.852212 3.825898 2.764675 2.147252 23 O 3.754708 4.737136 4.485149 3.110977 2.472027 24 H 3.978771 4.748387 4.204888 2.755172 2.596913 25 H 2.158718 2.633409 2.764041 2.077819 1.098266 26 C 3.525144 2.419630 1.505088 2.464945 3.344076 27 C 4.741211 3.646720 2.505643 3.324488 4.486126 28 C 5.953819 4.804873 3.802610 4.545948 5.624909 29 C 6.190650 5.036396 4.314887 5.032184 5.846422 30 C 5.309590 4.222030 3.814198 4.507722 5.018544 31 C 3.925024 2.861928 2.542326 3.287067 3.718568 32 H 3.443245 2.569128 2.753806 3.356095 3.347305 33 H 5.901981 4.892345 4.699621 5.319444 5.619303 34 O 7.496005 6.342906 5.675260 6.348010 7.119440 35 C 8.535390 7.360504 6.531240 7.192806 8.133104 36 H 8.589978 7.512174 6.518890 7.003584 8.035181 37 H 8.617731 7.358859 6.542968 7.364364 8.371368 38 H 9.454452 8.283181 7.524767 8.167323 9.038610 39 H 6.876432 5.740408 4.653747 5.346635 6.530381 40 H 4.951175 3.971824 2.698526 3.418114 4.735017 41 H 2.821298 2.083975 1.098687 2.045961 3.051585 42 H 1.102501 2.071130 2.650773 2.604136 2.146863 6 7 8 9 10 6 C 0.000000 7 C 1.554401 0.000000 8 O 2.475082 1.430873 0.000000 9 C 2.971578 2.437115 1.443782 0.000000 10 C 4.356317 3.740549 2.409431 1.526936 0.000000 11 O 5.264425 4.851530 3.664547 2.424089 1.417496 12 H 5.045061 4.926825 3.882818 2.539294 1.948453 13 H 4.479394 4.012947 2.655133 2.159867 1.102425 14 H 4.931407 3.995058 2.638080 2.157401 1.093985 15 H 3.363126 2.724449 2.100143 1.096805 2.151854 16 O 2.388850 1.396147 2.345925 2.917002 4.284827 17 C 3.692430 2.362603 2.924289 3.640980 4.706234 18 H 4.145624 2.675920 2.660441 3.282253 4.046909 19 H 3.976500 2.652682 3.369698 4.384901 5.399016 20 H 4.399644 3.268469 3.874322 4.343043 5.421291 21 H 2.187917 1.097894 2.001801 3.316253 4.406844 22 H 1.101512 2.155213 2.716633 3.326493 4.471107 23 O 1.413873 2.412004 3.683158 4.252329 5.700298 24 H 1.931922 3.247739 4.386464 4.767034 6.195408 25 H 2.139011 2.666510 3.145130 2.694721 4.142628 26 C 4.785529 5.735780 5.741284 4.726928 5.520869 27 C 5.810025 6.928331 6.997380 6.044461 6.782112 28 C 6.967148 8.039370 8.158389 7.147254 7.880295 29 C 7.244874 8.130925 8.251754 7.164610 7.909740 30 C 6.450522 7.137879 7.211193 6.084705 6.848475 31 C 5.195955 5.878595 5.887905 4.766750 5.574535 32 H 4.793059 5.216386 5.153083 3.991646 4.815888 33 H 7.011253 7.525561 7.596819 6.455575 7.191263 34 O 8.494788 9.339442 9.491365 8.389059 9.113086 35 C 9.468357 10.441262 10.623053 9.551153 10.262389 36 H 9.273900 10.357389 10.660824 9.696323 10.520897 37 H 9.745375 10.738657 10.806050 9.682706 10.266801 38 H 10.371764 11.286969 11.481910 10.392486 11.095445 39 H 7.808044 8.964651 9.108858 8.133399 8.841197 40 H 5.914446 7.152687 7.216697 6.374151 7.065729 41 H 4.178220 5.251426 5.075174 4.291389 4.895273 42 H 2.627092 3.088485 2.520853 2.128501 2.764645 11 12 13 14 15 11 O 0.000000 12 H 0.972544 0.000000 13 H 2.100155 2.396658 0.000000 14 H 2.027180 2.830822 1.772855 0.000000 15 H 2.637689 2.822116 3.063012 2.499028 0.000000 16 O 5.185737 5.316700 4.849996 4.395489 2.638583 17 C 5.660399 6.009913 5.334923 4.474398 3.254690 18 H 5.011473 5.507891 4.721069 3.620036 2.915374 19 H 6.492651 6.851798 5.872274 5.124594 4.191227 20 H 6.193702 6.532143 6.170421 5.174177 3.720397 21 H 5.654948 5.804997 4.517620 4.512167 3.691438 22 H 5.459405 5.204526 4.318743 5.105779 3.994866 23 O 6.567800 6.333820 5.880695 6.202313 4.425742 24 H 6.944543 6.581813 6.325603 6.816903 4.966907 25 H 4.533492 4.205571 4.677189 4.786637 2.468498 26 C 5.145606 4.301371 5.846677 6.488204 4.699677 27 C 6.365408 5.463077 6.996735 7.788045 6.082317 28 C 7.328073 6.449593 8.195174 8.840181 7.030213 29 C 7.257514 6.470608 8.399218 8.770689 6.838720 30 C 6.201204 5.510815 7.460195 7.628923 5.632094 31 C 5.053463 4.340688 6.140971 6.405175 4.421429 32 H 4.326486 3.758369 5.516726 5.547467 3.489703 33 H 6.484500 5.910717 7.920762 7.857637 5.840581 34 O 8.384645 7.636664 9.657667 9.925538 7.972599 35 C 9.539011 8.732899 10.719203 11.129541 9.220494 36 H 9.924853 9.099090 10.929436 11.415658 9.415073 37 H 9.475433 8.626428 10.647683 11.174854 9.441190 38 H 10.324736 9.557923 11.609322 11.918354 9.985499 39 H 8.287680 7.381616 9.086899 9.827660 8.070067 40 H 6.751864 5.821600 7.114414 8.118338 6.583499 41 H 4.824937 3.954971 4.810109 5.969253 4.762423 42 H 3.449612 3.042024 2.519049 3.718449 3.054038 16 17 18 19 20 16 O 0.000000 17 C 1.422336 0.000000 18 H 2.092305 1.096526 0.000000 19 H 2.084765 1.099719 1.787205 0.000000 20 H 2.024989 1.092025 1.788332 1.786271 0.000000 21 H 2.060775 2.545932 2.892159 2.360470 3.548643 22 H 3.316223 4.482694 4.813646 4.623424 5.310135 23 O 2.726237 3.963299 4.714642 4.067875 4.467734 24 H 3.578010 4.875516 5.608631 5.029117 5.315301 25 H 2.516501 3.842771 4.208403 4.599529 4.142883 26 C 5.860897 7.130954 7.299231 7.938159 7.368373 27 C 7.109125 8.424449 8.646081 9.184504 8.653386 28 C 8.045166 9.316912 9.568839 10.126950 9.410155 29 C 7.911326 9.073598 9.310480 9.963238 9.021254 30 C 6.805401 7.880116 8.066594 8.822405 7.788707 31 C 5.690581 6.824530 6.971440 7.743143 6.878390 32 H 4.916299 5.941710 6.018971 6.913840 5.971890 33 H 7.013795 7.950776 8.116339 8.939813 7.725824 34 O 9.004437 10.104304 10.358450 11.015551 9.943914 35 C 10.189650 11.349940 11.637624 12.221728 11.223181 36 H 10.139252 11.356196 11.731572 12.162513 11.248022 37 H 10.604905 11.789537 12.007401 12.667876 11.743709 38 H 10.941827 12.044968 12.336234 12.938121 11.839033 39 H 9.021977 10.321906 10.599101 11.099016 10.427170 40 H 7.517120 8.875522 9.103489 9.552623 9.207300 41 H 5.882596 7.179988 7.262039 7.810003 7.713676 42 H 4.086110 5.156530 5.053386 5.659806 5.948046 21 22 23 24 25 21 H 0.000000 22 H 2.441683 0.000000 23 O 2.725368 2.078498 0.000000 24 H 3.621079 2.364994 0.970622 0.000000 25 H 3.710897 3.050070 2.714304 2.923137 0.000000 26 C 6.743002 5.140517 5.363899 4.991569 3.367389 27 C 7.881935 6.042983 6.240882 5.692542 4.599747 28 C 9.024682 7.305456 7.264524 6.694755 5.539514 29 C 9.170496 7.759859 7.513250 7.057398 5.504140 30 C 8.209714 7.079649 6.802526 6.506899 4.516770 31 C 6.952249 5.781935 5.709880 5.480680 3.323072 32 H 6.311452 5.479176 5.400984 5.357413 2.777622 33 H 8.604808 7.740957 7.323159 7.118758 4.951267 34 O 10.383437 9.060402 8.673155 8.211001 6.683601 35 C 11.457117 9.946108 9.589722 9.023551 7.804012 36 H 11.326755 9.723242 9.267961 8.622536 7.754088 37 H 11.756827 10.127228 9.987900 9.412906 8.155113 38 H 12.312601 10.904260 10.450883 9.908623 8.627769 39 H 9.916100 8.070042 8.043243 7.392795 6.515243 40 H 8.024290 5.957518 6.355009 5.728079 5.072357 41 H 6.083830 4.059048 5.037880 4.673712 3.729438 42 H 3.784662 2.350112 3.983484 4.157682 3.063559 26 27 28 29 30 26 C 0.000000 27 C 1.394893 0.000000 28 C 2.434968 1.396595 0.000000 29 C 2.810751 2.413899 1.399914 0.000000 30 C 2.424927 2.779063 2.423917 1.403892 0.000000 31 C 1.402854 2.405593 2.795325 2.420248 1.387349 32 H 2.155408 3.389725 3.880161 3.402149 2.143804 33 H 3.415567 3.864314 3.398025 2.145647 1.085455 34 O 4.170940 3.694485 2.447577 1.363304 2.342423 35 C 5.059674 4.230510 2.835525 2.389441 3.649335 36 H 5.115989 4.160810 2.824952 2.717960 4.023639 37 H 5.124241 4.165950 2.829891 2.723790 4.028281 38 H 6.033868 5.290138 3.902021 3.264176 4.354648 39 H 3.408365 2.148602 1.083812 2.168714 3.414808 40 H 2.151473 1.087922 2.145825 3.395129 3.866964 41 H 2.153871 2.630233 4.017204 4.809783 4.562797 42 H 4.100046 5.132528 6.449692 6.881223 6.145132 31 32 33 34 35 31 C 0.000000 32 H 1.085001 0.000000 33 H 2.159927 2.488904 0.000000 34 O 3.625505 4.485460 2.527296 0.000000 35 C 4.807873 5.758890 3.944554 1.419009 0.000000 36 H 5.043502 6.037543 4.448942 2.089142 1.097966 37 H 5.050074 6.037682 4.448884 2.089246 1.098019 38 H 5.626400 6.498235 4.408647 2.013247 1.091443 39 H 3.878977 4.963766 4.302085 2.742955 2.550644 40 H 3.394382 4.292389 4.952157 4.584739 4.883479 41 H 3.416382 3.761288 5.526470 6.162082 6.837896 42 H 4.762402 4.423091 6.829779 8.223150 9.158458 36 37 38 39 40 36 H 0.000000 37 H 1.789765 0.000000 38 H 1.785524 1.785450 0.000000 39 H 2.348315 2.346250 3.634660 0.000000 40 H 4.681450 4.684634 5.972103 2.457004 0.000000 41 H 6.783390 6.700410 7.882404 4.682743 2.390036 42 H 9.161872 9.154625 10.128803 7.276881 5.113433 41 42 41 H 0.000000 42 H 2.777459 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 -1.515247 0.707810 -0.789227 2 8 0 -0.203214 1.267518 -0.718239 3 6 0 0.645782 0.303398 -1.357628 4 8 0 -0.079306 -0.957429 -1.364205 5 6 0 -1.228423 -0.755018 -0.544784 6 6 0 -2.470092 -1.555660 -0.887676 7 6 0 -3.597012 -0.988799 0.020555 8 8 0 -3.741324 0.427110 -0.127003 9 6 0 -2.571495 1.216442 0.177895 10 6 0 -2.920015 2.689744 -0.020720 11 8 0 -1.835776 3.518858 0.361757 12 1 0 -1.050009 3.225876 -0.130761 13 1 0 -3.225018 2.856018 -1.066984 14 1 0 -3.766808 2.957684 0.617991 15 1 0 -2.256025 1.059144 1.216508 16 8 0 -3.314471 -1.354789 1.337920 17 6 0 -4.402214 -1.165775 2.234652 18 1 0 -4.697854 -0.111660 2.296368 19 1 0 -5.272546 -1.762883 1.925838 20 1 0 -4.061328 -1.508503 3.213862 21 1 0 -4.569774 -1.387357 -0.296078 22 1 0 -2.756704 -1.349407 -1.931056 23 8 0 -2.364919 -2.947240 -0.660784 24 1 0 -1.587873 -3.253418 -1.155316 25 1 0 -0.976422 -0.929980 0.509765 26 6 0 1.971777 0.209402 -0.651803 27 6 0 3.123679 -0.067189 -1.388244 28 6 0 4.366241 -0.217190 -0.768551 29 6 0 4.460691 -0.080940 0.621512 30 6 0 3.309136 0.207327 1.371002 31 6 0 2.081921 0.349268 0.739709 32 1 0 1.200430 0.590841 1.324384 33 1 0 3.405603 0.320179 2.446256 34 8 0 5.615609 -0.199993 1.336068 35 6 0 6.814324 -0.492828 0.635413 36 1 0 6.749538 -1.454189 0.108992 37 1 0 7.063862 0.297005 -0.085377 38 1 0 7.597515 -0.549155 1.393494 39 1 0 5.241288 -0.430427 -1.371438 40 1 0 3.058411 -0.171739 -2.469162 41 1 0 0.787066 0.570037 -2.414063 42 1 0 -1.910456 0.839708 -1.809972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5147504 0.1333897 0.1233153 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 1925.6094100135 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-13362/513769/Gau-27685.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000599 -0.000458 -0.001086 Ang= -0.15 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) = -1110.12399319 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276759 -0.000049506 0.000520524 2 8 -0.000235710 0.000128141 -0.000242097 3 6 0.000327222 -0.000247307 -0.000279065 4 8 -0.000043335 0.000107903 0.000261232 5 6 -0.000411652 0.000122873 -0.000175565 6 6 0.000789457 -0.000309765 -0.000175005 7 6 -0.000401124 -0.000156023 -0.000038961 8 8 0.000072203 0.000002900 -0.000065282 9 6 0.000005219 -0.000147803 0.000116880 10 6 0.000059476 -0.000016788 -0.000050372 11 8 0.000009212 0.000085657 -0.000007870 12 1 -0.000033398 -0.000089503 -0.000048435 13 1 0.000061144 0.000009717 -0.000038433 14 1 -0.000006191 -0.000022981 0.000022097 15 1 0.000055157 -0.000018638 0.000012585 16 8 0.000059675 0.000256111 0.000029880 17 6 -0.000039823 -0.000074762 -0.000057363 18 1 -0.000007797 0.000010227 0.000015969 19 1 0.000013065 0.000013425 0.000004543 20 1 -0.000001560 0.000006874 0.000002878 21 1 0.000031372 0.000049828 -0.000035409 22 1 -0.000097658 0.000045937 -0.000002338 23 8 -0.000364536 0.000138006 0.000376255 24 1 0.000006490 0.000082804 -0.000106292 25 1 -0.000002485 -0.000024995 -0.000045106 26 6 0.000294924 0.000360788 0.000098340 27 6 -0.000154503 -0.000009694 -0.000260185 28 6 -0.000024513 -0.000173802 0.000150381 29 6 0.000310815 0.000209746 0.000260833 30 6 -0.000335816 0.000103263 -0.000538341 31 6 -0.000085913 -0.000497492 0.000294431 32 1 -0.000026997 0.000092482 -0.000017873 33 1 0.000050849 -0.000031118 0.000087556 34 8 -0.000041906 -0.000060791 -0.000104852 35 6 0.000036947 0.000016555 0.000067926 36 1 0.000004849 -0.000002110 -0.000013433 37 1 -0.000002667 0.000009020 -0.000008045 38 1 -0.000020027 0.000008267 -0.000005868 39 1 0.000008147 -0.000007423 0.000007683 40 1 -0.000002728 0.000019681 -0.000005009 41 1 -0.000038205 0.000040466 0.000047942 42 1 -0.000094439 0.000019831 -0.000056732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789457 RMS 0.000174825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477298 RMS 0.000074259 Search for a local minimum. Step number 12 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -8.15D-06 DEPred=-6.47D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.92D-02 DXNew= 1.4270D+00 2.9764D-01 Trust test= 1.26D+00 RLast= 9.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00341 0.00505 0.00655 0.01127 Eigenvalues --- 0.01240 0.01320 0.01358 0.01468 0.01509 Eigenvalues --- 0.01728 0.01919 0.01981 0.02648 0.02792 Eigenvalues --- 0.02809 0.02825 0.02837 0.02842 0.02847 Eigenvalues --- 0.02866 0.03032 0.03277 0.04321 0.04524 Eigenvalues --- 0.04860 0.05105 0.05157 0.05276 0.05481 Eigenvalues --- 0.05841 0.05857 0.06466 0.06534 0.06880 Eigenvalues --- 0.07239 0.07441 0.07676 0.08298 0.09123 Eigenvalues --- 0.09827 0.10038 0.10111 0.10296 0.10606 Eigenvalues --- 0.10668 0.11735 0.13499 0.14682 0.15026 Eigenvalues --- 0.15943 0.15974 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16027 0.16037 0.16083 Eigenvalues --- 0.16135 0.16486 0.16891 0.17230 0.18088 Eigenvalues --- 0.19362 0.19931 0.21980 0.22053 0.22860 Eigenvalues --- 0.23555 0.23905 0.24150 0.24835 0.25025 Eigenvalues --- 0.25315 0.25395 0.26686 0.28613 0.29326 Eigenvalues --- 0.30511 0.31049 0.31337 0.31534 0.31577 Eigenvalues --- 0.31678 0.31759 0.31804 0.31943 0.31959 Eigenvalues --- 0.31971 0.31995 0.32021 0.32056 0.32084 Eigenvalues --- 0.32821 0.33268 0.33347 0.33481 0.33771 Eigenvalues --- 0.36451 0.36829 0.37297 0.38153 0.42059 Eigenvalues --- 0.42831 0.43143 0.43247 0.43792 0.44698 Eigenvalues --- 0.47591 0.49848 0.50337 0.50449 0.55615 Eigenvalues --- 0.56230 0.56577 0.59158 0.59405 0.65319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.90273121D-06. 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: 1.74780 -0.75122 0.14737 -0.13690 -0.24041 RFO-DIIS coefs: 0.23185 0.00150 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02238200 RMS(Int)= 0.00008227 Iteration 2 RMS(Cart)= 0.00018285 RMS(Int)= 0.00002100 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69890 -0.00023 0.00027 -0.00036 -0.00008 2.69882 R2 2.85460 -0.00016 0.00001 -0.00025 -0.00025 2.85435 R3 2.87194 0.00001 0.00016 0.00011 0.00027 2.87221 R4 2.08342 0.00002 -0.00001 0.00000 -0.00001 2.08342 R5 2.71170 0.00017 0.00055 0.00027 0.00080 2.71250 R6 2.74855 -0.00028 -0.00045 -0.00047 -0.00094 2.74761 R7 2.84420 -0.00001 0.00089 -0.00004 0.00085 2.84506 R8 2.07622 0.00003 -0.00029 0.00008 -0.00021 2.07600 R9 2.69436 0.00008 -0.00049 0.00020 -0.00028 2.69408 R10 2.86613 0.00000 -0.00029 0.00012 -0.00018 2.86595 R11 2.07542 0.00001 0.00016 0.00003 0.00019 2.07561 R12 2.93739 0.00019 0.00022 0.00031 0.00053 2.93792 R13 2.08156 0.00003 -0.00002 0.00006 0.00005 2.08160 R14 2.67183 -0.00048 0.00027 -0.00066 -0.00039 2.67145 R15 2.70396 -0.00017 -0.00009 -0.00021 -0.00027 2.70369 R16 2.63834 -0.00021 0.00020 -0.00042 -0.00021 2.63812 R17 2.07472 0.00005 0.00006 0.00009 0.00014 2.07486 R18 2.72835 0.00006 0.00013 0.00011 0.00025 2.72860 R19 2.88549 -0.00011 0.00006 -0.00004 0.00002 2.88551 R20 2.07266 0.00001 0.00011 -0.00001 0.00010 2.07276 R21 2.67868 -0.00005 0.00022 -0.00005 0.00017 2.67885 R22 2.08328 0.00003 -0.00001 0.00004 0.00003 2.08332 R23 2.06733 -0.00000 0.00015 -0.00006 0.00009 2.06742 R24 1.83784 -0.00007 0.00008 -0.00009 -0.00001 1.83783 R25 2.68783 0.00006 -0.00002 0.00004 0.00002 2.68784 R26 2.07213 0.00001 0.00011 -0.00001 0.00010 2.07223 R27 2.07817 0.00000 0.00008 -0.00002 0.00006 2.07823 R28 2.06363 -0.00001 0.00005 -0.00004 0.00002 2.06364 R29 1.83421 -0.00004 0.00009 -0.00006 0.00002 1.83423 R30 2.63596 -0.00018 0.00095 -0.00043 0.00052 2.63649 R31 2.65101 0.00030 -0.00050 0.00037 -0.00013 2.65088 R32 2.63918 0.00017 -0.00041 0.00020 -0.00021 2.63897 R33 2.05588 0.00002 0.00011 -0.00001 0.00011 2.05598 R34 2.64545 -0.00011 0.00078 -0.00034 0.00044 2.64590 R35 2.04811 0.00001 0.00007 -0.00000 0.00007 2.04818 R36 2.65297 0.00032 -0.00050 0.00037 -0.00013 2.65284 R37 2.57627 -0.00004 0.00010 -0.00006 0.00004 2.57631 R38 2.62171 -0.00029 0.00087 -0.00049 0.00038 2.62209 R39 2.05121 0.00002 0.00006 0.00000 0.00006 2.05127 R40 2.05035 0.00000 0.00004 -0.00003 0.00001 2.05036 R41 2.68154 0.00005 -0.00007 0.00008 0.00001 2.68155 R42 2.07486 0.00001 0.00014 -0.00003 0.00011 2.07497 R43 2.07495 0.00001 0.00008 -0.00002 0.00006 2.07502 R44 2.06253 -0.00001 0.00003 -0.00000 0.00002 2.06255 A1 1.76913 0.00010 0.00013 0.00049 0.00058 1.76971 A2 2.06654 0.00002 -0.00076 0.00018 -0.00056 2.06599 A3 1.90545 -0.00001 0.00018 0.00007 0.00025 1.90570 A4 1.93166 -0.00013 0.00014 -0.00075 -0.00060 1.93106 A5 1.91106 0.00004 0.00013 0.00040 0.00052 1.91158 A6 1.87549 -0.00001 0.00023 -0.00031 -0.00008 1.87540 A7 1.83182 -0.00008 0.00265 -0.00020 0.00230 1.83412 A8 1.86449 0.00003 0.00014 0.00021 0.00024 1.86473 A9 1.93291 -0.00000 -0.00021 -0.00003 -0.00022 1.93269 A10 1.91927 -0.00001 0.00094 -0.00058 0.00039 1.91967 A11 1.96838 -0.00004 0.00087 -0.00036 0.00056 1.96894 A12 1.84433 0.00002 -0.00157 0.00057 -0.00099 1.84335 A13 1.93135 0.00000 -0.00019 0.00020 -0.00000 1.93134 A14 1.85055 0.00000 -0.00155 0.00017 -0.00157 1.84899 A15 1.76961 -0.00004 -0.00110 0.00013 -0.00102 1.76859 A16 1.89565 0.00013 0.00005 0.00079 0.00084 1.89648 A17 1.93180 -0.00001 0.00019 -0.00006 0.00013 1.93193 A18 2.04310 -0.00005 -0.00076 0.00010 -0.00063 2.04247 A19 1.92228 0.00003 0.00083 -0.00040 0.00044 1.92272 A20 1.89740 -0.00005 0.00069 -0.00048 0.00021 1.89762 A21 1.84306 -0.00007 0.00006 -0.00031 -0.00026 1.84280 A22 1.90532 0.00003 0.00018 0.00014 0.00033 1.90565 A23 2.00687 -0.00006 -0.00001 -0.00031 -0.00032 2.00655 A24 1.87186 -0.00004 0.00023 -0.00053 -0.00031 1.87155 A25 1.89557 0.00009 0.00003 0.00033 0.00037 1.89594 A26 1.93441 0.00004 -0.00044 0.00061 0.00016 1.93457 A27 1.95382 0.00002 0.00010 -0.00016 -0.00006 1.95376 A28 1.88495 -0.00002 0.00010 -0.00028 -0.00017 1.88478 A29 1.91926 -0.00003 -0.00011 0.00001 -0.00010 1.91917 A30 1.95748 -0.00004 0.00033 -0.00027 0.00007 1.95755 A31 1.81329 0.00003 -0.00001 0.00029 0.00028 1.81357 A32 1.93507 0.00003 -0.00044 0.00044 -0.00001 1.93506 A33 2.02361 -0.00008 0.00002 0.00021 0.00023 2.02384 A34 1.81911 0.00010 0.00010 -0.00002 0.00007 1.81918 A35 1.98098 -0.00005 0.00030 -0.00008 0.00023 1.98121 A36 1.93339 -0.00002 0.00047 -0.00013 0.00033 1.93372 A37 1.89136 -0.00013 -0.00015 -0.00043 -0.00057 1.89079 A38 1.93330 0.00000 0.00016 -0.00009 0.00007 1.93337 A39 1.90414 0.00009 -0.00083 0.00070 -0.00014 1.90400 A40 1.93337 0.00004 0.00013 0.00024 0.00037 1.93375 A41 1.90935 -0.00010 0.00032 -0.00041 -0.00010 1.90925 A42 1.91458 0.00002 0.00020 -0.00000 0.00020 1.91477 A43 1.96003 0.00005 -0.00045 0.00025 -0.00020 1.95983 A44 1.86635 -0.00004 -0.00011 -0.00014 -0.00025 1.86611 A45 1.87864 0.00003 -0.00009 0.00006 -0.00003 1.87861 A46 1.88089 -0.00001 -0.00005 0.00005 -0.00001 1.88088 A47 1.98809 0.00002 0.00013 -0.00012 0.00001 1.98810 A48 1.94919 -0.00002 -0.00004 -0.00002 -0.00006 1.94913 A49 1.93483 -0.00002 0.00001 -0.00002 -0.00001 1.93482 A50 1.85970 0.00001 0.00005 -0.00017 -0.00011 1.85958 A51 1.90117 0.00002 -0.00009 0.00011 0.00002 1.90119 A52 1.91283 0.00000 0.00006 0.00001 0.00007 1.91290 A53 1.90545 0.00002 0.00001 0.00008 0.00009 1.90554 A54 1.86321 -0.00001 0.00005 0.00008 0.00013 1.86334 A55 2.08556 0.00006 -0.00135 0.00026 -0.00109 2.08447 A56 2.12717 -0.00009 0.00157 -0.00036 0.00121 2.12838 A57 2.06988 0.00003 -0.00021 0.00009 -0.00012 2.06976 A58 2.11970 0.00000 0.00013 -0.00002 0.00010 2.11981 A59 2.08756 -0.00001 -0.00026 0.00005 -0.00021 2.08735 A60 2.07592 0.00001 0.00014 -0.00003 0.00011 2.07603 A61 2.08308 -0.00002 -0.00003 -0.00001 -0.00004 2.08303 A62 2.08592 0.00002 0.00031 -0.00005 0.00026 2.08618 A63 2.11417 0.00000 -0.00028 0.00007 -0.00022 2.11395 A64 2.08835 0.00001 -0.00003 0.00001 -0.00001 2.08833 A65 2.17621 0.00005 -0.00031 0.00017 -0.00014 2.17607 A66 2.01861 -0.00007 0.00034 -0.00019 0.00015 2.01876 A67 2.09863 -0.00001 0.00002 0.00001 0.00003 2.09866 A68 2.06837 -0.00010 0.00034 -0.00045 -0.00011 2.06826 A69 2.11617 0.00011 -0.00036 0.00044 0.00008 2.11625 A70 2.10669 -0.00002 0.00012 -0.00008 0.00004 2.10673 A71 2.08624 -0.00007 0.00034 -0.00038 -0.00004 2.08620 A72 2.09005 0.00009 -0.00046 0.00045 -0.00001 2.09004 A73 2.06559 -0.00002 0.00018 -0.00011 0.00007 2.06566 A74 1.94720 -0.00001 0.00006 -0.00009 -0.00003 1.94717 A75 1.94729 -0.00001 0.00006 -0.00007 -0.00001 1.94729 A76 1.84821 -0.00001 -0.00010 0.00005 -0.00004 1.84817 A77 1.90552 0.00001 -0.00011 0.00004 -0.00006 1.90545 A78 1.90727 0.00002 0.00001 0.00006 0.00007 1.90734 A79 1.90709 0.00001 0.00008 0.00001 0.00009 1.90718 D1 0.67121 0.00000 -0.00960 -0.00036 -0.01000 0.66120 D2 2.78665 -0.00007 -0.00976 -0.00083 -0.01064 2.77602 D3 -1.34440 -0.00008 -0.00987 -0.00107 -0.01096 -1.35536 D4 -0.76229 -0.00002 -0.00236 0.00088 -0.00146 -0.76375 D5 -2.92451 0.00001 -0.00090 0.00032 -0.00057 -2.92508 D6 1.27692 -0.00000 -0.00190 0.00046 -0.00143 1.27549 D7 -2.96967 -0.00003 -0.00160 0.00075 -0.00084 -2.97051 D8 1.15130 -0.00001 -0.00015 0.00020 0.00005 1.15135 D9 -0.93045 -0.00002 -0.00114 0.00033 -0.00081 -0.93127 D10 1.24917 0.00004 -0.00204 0.00134 -0.00070 1.24847 D11 -0.91305 0.00006 -0.00059 0.00079 0.00019 -0.91286 D12 -2.99481 0.00005 -0.00158 0.00093 -0.00067 -2.99548 D13 -3.10938 -0.00006 0.00054 -0.00027 0.00030 -3.10908 D14 1.11967 0.00006 0.00051 0.00031 0.00083 1.12050 D15 -1.02940 -0.00001 0.00102 -0.00045 0.00059 -1.02881 D16 -1.07908 -0.00001 0.00029 -0.00008 0.00022 -1.07885 D17 -3.13321 0.00011 0.00026 0.00050 0.00075 -3.13246 D18 1.00091 0.00004 0.00077 -0.00026 0.00051 1.00142 D19 1.00682 -0.00005 0.00067 -0.00022 0.00045 1.00727 D20 -1.04731 0.00007 0.00063 0.00035 0.00098 -1.04633 D21 3.08680 0.00000 0.00115 -0.00040 0.00074 3.08754 D22 -0.33735 0.00002 0.01791 -0.00026 0.01768 -0.31968 D23 -2.48708 0.00005 0.01688 0.00007 0.01696 -2.47011 D24 1.65606 0.00005 0.01661 0.00023 0.01685 1.67290 D25 -0.15991 0.00000 -0.01975 0.00093 -0.01879 -0.17871 D26 1.96761 -0.00000 -0.01938 0.00081 -0.01855 1.94906 D27 -2.20350 -0.00000 -0.02014 0.00122 -0.01888 -2.22238 D28 -2.56563 -0.00002 -0.01805 -0.00118 -0.01927 -2.58489 D29 0.61284 -0.00001 -0.01844 -0.00069 -0.01918 0.59367 D30 1.62912 -0.00003 -0.01867 -0.00117 -0.01981 1.60932 D31 -1.47559 -0.00001 -0.01906 -0.00069 -0.01971 -1.49531 D32 -0.43261 -0.00004 -0.01712 -0.00180 -0.01892 -0.45153 D33 2.74586 -0.00002 -0.01752 -0.00131 -0.01883 2.72703 D34 0.55935 -0.00003 0.01355 -0.00119 0.01234 0.57169 D35 2.61777 0.00008 0.01247 -0.00008 0.01236 2.63013 D36 -1.48681 -0.00001 0.01355 -0.00101 0.01254 -1.47427 D37 -1.01438 0.00000 0.00006 -0.00005 0.00002 -1.01436 D38 0.99316 -0.00007 0.00044 -0.00075 -0.00032 0.99285 D39 -3.10371 -0.00003 -0.00001 -0.00006 -0.00008 -3.10379 D40 -3.00333 -0.00001 0.00188 -0.00083 0.00109 -3.00224 D41 -0.99579 -0.00007 0.00226 -0.00153 0.00076 -0.99503 D42 1.19052 -0.00004 0.00181 -0.00084 0.00100 1.19152 D43 1.08880 0.00004 0.00073 0.00006 0.00080 1.08960 D44 3.09635 -0.00003 0.00111 -0.00065 0.00046 3.09681 D45 -1.00053 0.00000 0.00066 0.00004 0.00070 -0.99983 D46 0.95367 -0.00004 -0.00001 -0.00061 -0.00061 0.95306 D47 -1.20960 0.00001 -0.00057 0.00003 -0.00054 -1.21014 D48 2.95991 -0.00001 -0.00003 -0.00034 -0.00037 2.95955 D49 -1.07677 -0.00002 -0.00035 -0.00037 -0.00072 -1.07749 D50 3.04315 0.00003 -0.00091 0.00026 -0.00065 3.04250 D51 0.92948 0.00001 -0.00037 -0.00010 -0.00047 0.92900 D52 3.11492 -0.00010 0.00003 -0.00098 -0.00094 3.11397 D53 0.95165 -0.00005 -0.00053 -0.00034 -0.00087 0.95078 D54 -1.16202 -0.00007 0.00001 -0.00071 -0.00070 -1.16272 D55 -0.96328 -0.00010 -0.00007 -0.00369 -0.00376 -0.96704 D56 -3.02330 -0.00005 -0.00016 -0.00333 -0.00349 -3.02679 D57 1.20782 -0.00008 -0.00020 -0.00324 -0.00344 1.20438 D58 -1.03172 0.00000 0.00024 -0.00012 0.00011 -1.03161 D59 1.09036 -0.00003 0.00068 -0.00079 -0.00011 1.09025 D60 -3.10191 0.00001 0.00032 -0.00023 0.00009 -3.10182 D61 -2.90903 0.00001 0.00093 -0.00041 0.00053 -2.90851 D62 1.21308 0.00002 0.00051 0.00017 0.00068 1.21376 D63 -0.80523 -0.00002 0.00060 -0.00031 0.00029 -0.80493 D64 1.03743 0.00009 -0.00036 0.00069 0.00033 1.03776 D65 -3.13084 0.00002 -0.00002 0.00037 0.00035 -3.13049 D66 -1.04262 0.00005 -0.00105 0.00090 -0.00014 -1.04276 D67 -1.20638 -0.00001 0.00060 -0.00075 -0.00016 -1.20654 D68 0.96347 0.00001 0.00034 -0.00056 -0.00023 0.96325 D69 3.02046 -0.00000 0.00052 -0.00073 -0.00020 3.02025 D70 3.06509 -0.00003 0.00040 -0.00041 -0.00001 3.06508 D71 -1.04824 -0.00001 0.00014 -0.00022 -0.00008 -1.04832 D72 1.00875 -0.00002 0.00033 -0.00038 -0.00006 1.00869 D73 0.95866 -0.00000 0.00079 -0.00046 0.00033 0.95900 D74 3.12852 0.00001 0.00053 -0.00027 0.00027 3.12878 D75 -1.09768 0.00000 0.00072 -0.00043 0.00029 -1.09739 D76 0.95067 -0.00008 0.00491 -0.00270 0.00222 0.95289 D77 -1.19001 -0.00001 0.00473 -0.00251 0.00222 -1.18779 D78 3.03622 -0.00005 0.00516 -0.00264 0.00252 3.03874 D79 -1.07629 -0.00000 -0.00039 -0.00025 -0.00064 -1.07693 D80 1.04727 -0.00001 -0.00053 -0.00013 -0.00066 1.04661 D81 3.11862 -0.00000 -0.00048 -0.00014 -0.00062 3.11800 D82 -3.09563 0.00002 0.00002 0.00043 0.00045 -3.09518 D83 0.04343 0.00002 -0.00036 0.00047 0.00011 0.04354 D84 0.01029 0.00000 0.00044 -0.00005 0.00039 0.01068 D85 -3.13383 0.00000 0.00006 -0.00001 0.00005 -3.13378 D86 3.09818 -0.00002 -0.00013 -0.00040 -0.00052 3.09766 D87 -0.06512 -0.00004 -0.00033 -0.00074 -0.00107 -0.06619 D88 -0.00685 -0.00001 -0.00049 0.00008 -0.00041 -0.00726 D89 3.11303 -0.00002 -0.00069 -0.00027 -0.00096 3.11207 D90 -0.00543 0.00000 -0.00026 0.00006 -0.00020 -0.00562 D91 -3.14010 -0.00000 -0.00019 -0.00008 -0.00028 -3.14038 D92 3.13868 0.00000 0.00012 0.00002 0.00014 3.13882 D93 0.00400 -0.00000 0.00018 -0.00012 0.00006 0.00406 D94 -0.00298 -0.00001 0.00012 -0.00010 0.00002 -0.00296 D95 -3.13711 -0.00000 0.00018 -0.00018 -0.00000 -3.13711 D96 3.13158 0.00000 0.00006 0.00004 0.00010 3.13168 D97 -0.00255 0.00000 0.00012 -0.00003 0.00008 -0.00247 D98 0.00632 0.00000 -0.00018 0.00014 -0.00004 0.00628 D99 -3.12965 0.00001 0.00029 0.00000 0.00029 -3.12936 D100 3.14111 0.00000 -0.00023 0.00021 -0.00003 3.14109 D101 0.00514 0.00000 0.00024 0.00007 0.00031 0.00545 D102 -0.00875 0.00002 0.00260 0.00037 0.00297 -0.00578 D103 3.14004 0.00002 0.00266 0.00030 0.00295 -3.14020 D104 -0.00135 0.00000 0.00037 -0.00013 0.00024 -0.00111 D105 -3.12118 0.00002 0.00056 0.00023 0.00079 -3.12039 D106 3.13447 -0.00000 -0.00011 0.00001 -0.00010 3.13436 D107 0.01463 0.00002 0.00008 0.00037 0.00045 0.01508 D108 -1.06105 -0.00001 -0.00282 -0.00018 -0.00300 -1.06405 D109 1.07556 -0.00002 -0.00287 -0.00024 -0.00311 1.07245 D110 -3.13442 -0.00002 -0.00280 -0.00024 -0.00303 -3.13745 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.074772 0.001800 NO RMS Displacement 0.022434 0.001200 NO Predicted change in Energy=-4.455981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110006 0.029058 0.029193 2 8 0 -0.122813 0.087033 1.456113 3 6 0 1.259610 0.118318 1.841193 4 8 0 2.025517 -0.357219 0.700455 5 6 0 1.071429 -0.877890 -0.222085 6 6 0 1.429333 -0.811909 -1.694367 7 6 0 0.145905 -1.247289 -2.456136 8 8 0 -0.990019 -0.461821 -2.082364 9 6 0 -1.346972 -0.492441 -0.683604 10 6 0 -2.580715 0.384697 -0.483427 11 8 0 -3.037380 0.312687 0.856654 12 1 0 -2.291007 0.540243 1.437150 13 1 0 -2.349340 1.417650 -0.791408 14 1 0 -3.396270 0.024551 -1.117519 15 1 0 -1.578507 -1.515679 -0.363497 16 8 0 -0.054577 -2.608574 -2.220291 17 6 0 -1.010626 -3.208865 -3.085557 18 1 0 -2.003144 -2.757751 -2.967698 19 1 0 -0.699594 -3.117250 -4.136421 20 1 0 -1.054252 -4.265998 -2.815180 21 1 0 0.261989 -1.049254 -3.529842 22 1 0 1.633612 0.234652 -1.970700 23 8 0 2.495180 -1.653202 -2.087630 24 1 0 3.251886 -1.429005 -1.522595 25 1 0 0.824557 -1.916927 0.034561 26 6 0 1.486401 -0.705406 3.080827 27 6 0 2.480134 -0.326112 3.983671 28 6 0 2.763485 -1.089088 5.118462 29 6 0 2.030572 -2.257269 5.360552 30 6 0 1.021533 -2.642479 4.463799 31 6 0 0.755718 -1.874699 3.339009 32 1 0 -0.039140 -2.169125 2.661696 33 1 0 0.457189 -3.545198 4.675689 34 8 0 2.212116 -3.078571 6.433471 35 6 0 3.216639 -2.741934 7.377509 36 1 0 4.212704 -2.718805 6.916010 37 1 0 3.016255 -1.772033 7.851699 38 1 0 3.188930 -3.526329 8.135948 39 1 0 3.541477 -0.764596 5.799755 40 1 0 3.051874 0.581785 3.803308 41 1 0 1.581407 1.156411 2.001430 42 1 0 0.104338 1.033204 -0.372361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428155 0.000000 3 C 2.273139 1.435395 0.000000 4 O 2.271620 2.320280 1.453971 0.000000 5 C 1.510458 2.274564 2.298905 1.425645 0.000000 6 C 2.459157 3.625298 3.659825 2.509452 1.516595 7 C 2.805604 4.142260 4.644595 3.780110 2.446228 8 O 2.339670 3.684305 4.559791 4.104689 2.807724 9 C 1.519909 2.532340 3.679932 3.647956 2.492034 10 C 2.548266 3.145108 4.496990 4.813459 3.873059 11 O 3.055267 2.984121 4.412621 5.109413 4.411742 12 H 2.645830 2.215135 3.598354 4.469959 4.008758 13 H 2.759745 3.432101 4.652244 4.951281 4.158761 14 H 3.480589 4.164494 5.517245 5.731190 4.645055 15 H 2.167236 2.828200 3.947849 3.932303 2.729273 16 O 3.467038 4.559266 5.065440 4.233928 2.873322 17 C 4.582240 5.681366 6.363724 5.628848 4.238851 18 H 4.509061 5.585566 6.484040 5.953823 4.530481 19 H 5.253495 6.471209 7.073843 6.199949 4.844923 20 H 5.237324 6.169312 6.801323 6.092883 4.766753 21 H 3.737361 5.128252 5.586277 4.635122 3.409664 22 H 2.661211 3.853553 3.831963 2.763868 2.147429 23 O 3.754722 4.737132 4.483366 3.110237 2.471524 24 H 3.979486 4.749702 4.204574 2.755841 2.597969 25 H 2.158771 2.633283 2.755978 2.078078 1.098367 26 C 3.521423 2.420170 1.505539 2.465371 3.333344 27 C 4.740556 3.651653 2.505476 3.314688 4.469597 28 C 5.950450 4.809030 3.802625 4.538614 5.606167 29 C 6.183264 5.037605 4.315516 5.032566 5.829964 30 C 5.299360 4.219708 3.815330 4.515878 5.007372 31 C 3.915182 2.857535 2.543517 3.298045 3.711428 32 H 3.430321 2.559430 2.755426 3.375245 3.349156 33 H 5.889562 4.888269 4.701021 5.331543 5.610705 34 O 7.487615 6.344055 5.675947 6.348862 7.102154 35 C 8.528933 7.363282 6.531599 7.189484 8.113594 36 H 8.582821 7.515312 6.521027 6.999572 8.013051 37 H 8.614467 7.362974 6.541056 7.356871 8.352714 38 H 9.446863 8.285180 7.525268 8.165987 9.019687 39 H 6.874780 5.746261 4.653672 5.335443 6.509727 40 H 4.954486 3.979037 2.697573 3.400417 4.717691 41 H 2.832230 2.084540 1.098574 2.044711 3.056547 42 H 1.102496 2.071268 2.659227 2.602908 2.147121 6 7 8 9 10 6 C 0.000000 7 C 1.554682 0.000000 8 O 2.475150 1.430730 0.000000 9 C 2.971796 2.437283 1.443912 0.000000 10 C 4.356458 3.740242 2.409046 1.526946 0.000000 11 O 5.265354 4.851949 3.664611 2.424480 1.417585 12 H 5.047340 4.928639 3.883771 2.540715 1.948523 13 H 4.479357 4.012414 2.654568 2.159818 1.102443 14 H 4.931416 3.994556 2.637712 2.157588 1.094032 15 H 3.363571 2.724843 2.100343 1.096856 2.151797 16 O 2.388847 1.396034 2.345767 2.917141 4.284593 17 C 3.692452 2.362523 2.924564 3.641629 4.706372 18 H 4.146031 2.676117 2.661115 3.283181 4.047242 19 H 3.976249 2.652354 3.369689 4.385279 5.398760 20 H 4.399448 3.268317 3.874650 4.343850 5.421819 21 H 2.188148 1.097970 2.001948 3.316605 4.406566 22 H 1.101536 2.155243 2.716797 3.327036 4.471582 23 O 1.413669 2.412397 3.683209 4.252151 5.700106 24 H 1.931841 3.248328 4.386632 4.767657 6.195855 25 H 2.139161 2.666937 3.145057 2.694523 4.142663 26 C 4.776723 5.722633 5.731538 4.716386 5.516672 27 C 5.794851 6.911462 6.989790 6.038035 6.787666 28 C 6.947764 8.015690 8.144577 7.135531 7.881223 29 C 7.226509 8.103866 8.230711 7.145225 7.899117 30 C 6.437414 7.113282 7.187062 6.060382 6.827520 31 C 5.188271 5.860821 5.868143 4.744824 5.554069 32 H 4.793092 5.203483 5.130805 3.963928 4.782616 33 H 6.999539 7.499347 7.567886 6.426222 7.161663 34 O 8.474211 9.308487 9.466810 8.367074 9.099942 35 C 9.445548 10.409800 10.601135 9.532486 10.255703 36 H 9.247811 10.321886 10.636401 9.675785 10.513512 37 H 9.724584 10.712877 10.791315 9.670910 10.268977 38 H 10.348881 11.253722 11.457256 10.371276 11.085060 39 H 7.786222 8.939947 9.096919 8.124343 8.847627 40 H 5.899106 7.139384 7.215756 6.374651 7.081031 41 H 4.190027 5.263871 5.090018 4.301573 4.908495 42 H 2.628261 3.089417 2.521275 2.128560 2.764491 11 12 13 14 15 11 O 0.000000 12 H 0.972538 0.000000 13 H 2.100108 2.395771 0.000000 14 H 2.027112 2.830879 1.772889 0.000000 15 H 2.638181 2.824323 3.062958 2.499024 0.000000 16 O 5.186374 5.319167 4.849549 4.395039 2.639028 17 C 5.661280 6.012492 5.334784 4.474310 3.255607 18 H 5.012275 5.510201 4.721235 3.620106 2.916320 19 H 6.493113 6.853798 5.871635 5.124134 4.191954 20 H 6.195120 6.535428 6.170637 5.174545 3.721539 21 H 5.655269 5.806487 4.517042 4.511675 3.691980 22 H 5.460604 5.206675 4.319042 5.106053 3.995557 23 O 6.568315 6.335839 5.880451 6.202028 4.425661 24 H 6.946163 6.584959 6.325489 6.817249 4.968271 25 H 4.534487 4.208524 4.677098 4.786648 2.468636 26 C 5.142768 4.303734 5.849315 6.480696 4.681193 27 C 6.374109 5.477146 7.011841 7.789559 6.065105 28 C 7.333349 6.461785 8.206782 8.835736 7.006193 29 C 7.250787 6.472650 8.398528 8.753441 6.807359 30 C 6.182174 5.501204 7.447458 7.601391 5.597559 31 C 5.033323 4.327996 6.127096 6.380188 4.391589 32 H 4.290339 3.729758 5.488708 5.510445 3.456651 33 H 6.456029 5.893347 7.899090 7.820071 5.801413 34 O 8.376081 7.637876 9.655142 9.904585 7.937898 35 C 9.537558 8.740407 10.724433 11.115282 9.188052 36 H 9.923178 9.107006 10.935035 11.400003 9.379598 37 H 9.482785 8.640607 10.661472 11.171171 9.416315 38 H 10.319549 9.562458 11.610902 11.899590 9.950464 39 H 8.299166 7.399514 9.105348 9.828722 8.047611 40 H 6.770096 5.843526 7.140252 8.130412 6.572826 41 H 4.832762 3.961523 4.828972 5.982159 4.766341 42 H 3.449640 3.042206 2.518717 3.718454 3.054317 16 17 18 19 20 16 O 0.000000 17 C 1.422345 0.000000 18 H 2.092316 1.096579 0.000000 19 H 2.084791 1.099750 1.787288 0.000000 20 H 2.024919 1.092034 1.788426 1.786360 0.000000 21 H 2.060732 2.545753 2.892368 2.359912 3.548334 22 H 3.316054 4.482490 4.813988 4.622710 5.309766 23 O 2.726096 3.963158 4.714814 4.067870 4.467047 24 H 3.579226 4.876449 5.609744 5.029557 5.316214 25 H 2.517063 3.843453 4.209089 4.600097 4.143559 26 C 5.839393 7.108216 7.278303 7.917337 7.341364 27 C 7.079798 8.394620 8.621727 9.156256 8.616203 28 C 8.006722 9.275952 9.533686 10.087577 9.360051 29 C 7.870225 9.027246 9.267205 9.918965 8.966255 30 C 6.770245 7.838573 8.024282 8.783591 7.741333 31 C 5.665772 6.795220 6.940148 7.716471 6.846046 32 H 4.901750 5.920791 5.991149 6.895617 5.951765 33 H 6.978088 7.905981 8.068127 8.898009 7.675749 34 O 8.958035 10.050618 10.307925 10.963674 9.880115 35 C 10.140828 11.294403 11.587480 12.167511 11.155904 36 H 10.084336 11.294010 11.675871 12.101473 11.172765 37 H 10.562897 11.743246 11.967680 12.622684 11.686368 38 H 10.891019 11.985792 12.281665 12.880178 11.767706 39 H 8.980702 10.278369 10.563320 11.056639 10.372929 40 H 7.490806 8.850389 9.085826 9.528676 9.174184 41 H 5.888504 7.186912 7.270619 7.819230 7.716797 42 H 4.086887 5.157492 5.054562 5.660453 5.949053 21 22 23 24 25 21 H 0.000000 22 H 2.441453 0.000000 23 O 2.726146 2.078453 0.000000 24 H 3.621151 2.363760 0.970635 0.000000 25 H 3.711375 3.050399 2.713711 2.924847 0.000000 26 C 6.731891 5.140360 5.350598 4.983174 3.344482 27 C 7.867400 6.040330 6.214668 5.668416 4.568052 28 C 9.002901 7.299665 7.233117 6.667662 5.503709 29 C 9.144741 7.753354 7.487067 7.039555 5.471425 30 C 8.186181 7.074977 6.787601 6.502608 4.492592 31 C 6.935866 5.780404 5.702912 5.483128 3.305435 32 H 6.299201 5.480451 5.407870 5.374655 2.776944 33 H 8.578961 7.736002 7.312697 7.120908 4.932170 34 O 10.353198 9.052193 8.644129 8.191530 6.649871 35 C 11.426522 9.937557 9.554826 8.996492 7.766697 36 H 11.292093 9.713302 9.227726 8.590507 7.712127 37 H 11.732343 10.120178 9.953688 9.383527 8.119864 38 H 12.279802 10.895335 10.416883 9.883834 8.591444 39 H 9.893304 8.063400 8.005948 7.358132 6.476650 40 H 8.013665 5.955764 6.325205 5.696360 5.040631 41 H 6.099245 4.078012 5.044732 4.679062 3.726500 42 H 3.785653 2.351819 3.984350 4.158433 3.063914 26 27 28 29 30 26 C 0.000000 27 C 1.395169 0.000000 28 C 2.435182 1.396484 0.000000 29 C 2.810969 2.413974 1.400148 0.000000 30 C 2.425070 2.779136 2.424047 1.403821 0.000000 31 C 1.402783 2.405685 2.795490 2.420382 1.387550 32 H 2.155323 3.389846 3.880320 3.402249 2.143983 33 H 3.415740 3.864416 3.398166 2.145539 1.085488 34 O 4.171186 3.694507 2.447713 1.363323 2.342493 35 C 5.059905 4.230457 2.835585 2.389512 3.649396 36 H 5.118118 4.162378 2.826198 2.719221 4.025263 37 H 5.122437 4.164103 2.828585 2.722653 4.026718 38 H 6.034107 5.290102 3.902098 3.264219 4.354708 39 H 3.408726 2.148692 1.083849 2.168826 3.414871 40 H 2.151638 1.087978 2.145837 3.395334 3.867094 41 H 2.154179 2.633413 4.019385 4.810265 4.561610 42 H 4.105772 5.144624 6.459436 6.885047 6.143316 31 32 33 34 35 31 C 0.000000 32 H 1.085006 0.000000 33 H 2.160185 2.489194 0.000000 34 O 3.625754 4.485703 2.527313 0.000000 35 C 4.808088 5.759088 3.944570 1.419013 0.000000 36 H 5.045612 6.039827 4.450378 2.089169 1.098026 37 H 5.048261 6.035665 4.447469 2.089271 1.098052 38 H 5.626635 6.498451 4.408646 2.013226 1.091455 39 H 3.879182 4.963964 4.302106 2.742859 2.550429 40 H 3.394440 4.292453 4.952316 4.584884 4.883561 41 H 3.414456 3.757833 5.524550 6.162454 6.839100 42 H 4.759670 4.413728 6.824153 8.226102 9.165072 36 37 38 39 40 36 H 0.000000 37 H 1.789799 0.000000 38 H 1.785625 1.785544 0.000000 39 H 2.348511 2.345477 3.634454 0.000000 40 H 4.682984 4.683076 5.972199 2.457286 0.000000 41 H 6.789265 6.697777 7.883177 4.686087 2.395668 42 H 9.169329 9.164266 10.133872 7.289789 5.131077 41 42 41 H 0.000000 42 H 2.798535 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 -1.519665 0.712450 -0.795771 2 8 0 -0.210391 1.279815 -0.736399 3 6 0 0.642716 0.318497 -1.375490 4 8 0 -0.082123 -0.941787 -1.393461 5 6 0 -1.222410 -0.749525 -0.559648 6 6 0 -2.462745 -1.556664 -0.891547 7 6 0 -3.583057 -0.999304 0.031105 8 8 0 -3.736795 0.416149 -0.109772 9 6 0 -2.568137 1.211258 0.185055 10 6 0 -2.928251 2.683004 -0.004277 11 8 0 -1.845313 3.518163 0.368952 12 1 0 -1.063677 3.233503 -0.134879 13 1 0 -3.245953 2.850967 -1.046502 14 1 0 -3.769574 2.943423 0.644772 15 1 0 -2.240368 1.052352 1.219660 16 8 0 -3.283919 -1.368404 1.343810 17 6 0 -4.362940 -1.189462 2.253072 18 1 0 -4.663910 -0.137278 2.322452 19 1 0 -5.233155 -1.790298 1.951127 20 1 0 -4.009366 -1.534344 3.227022 21 1 0 -4.556956 -1.402475 -0.276323 22 1 0 -2.762499 -1.348815 -1.930935 23 8 0 -2.346111 -2.948041 -0.670355 24 1 0 -1.574664 -3.248339 -1.177132 25 1 0 -0.957135 -0.926804 0.491358 26 6 0 1.964772 0.221362 -0.661782 27 6 0 3.117116 -0.074600 -1.390484 28 6 0 4.355774 -0.228870 -0.764308 29 6 0 4.446242 -0.076955 0.624631 30 6 0 3.294662 0.230969 1.366090 31 6 0 2.071064 0.376951 0.728288 32 1 0 1.189827 0.634435 1.306529 33 1 0 3.388264 0.355956 2.440287 34 8 0 5.597376 -0.198370 1.344908 35 6 0 6.796553 -0.507143 0.651919 36 1 0 6.727352 -1.474325 0.136720 37 1 0 7.053515 0.272425 -0.077438 38 1 0 7.576787 -0.559379 1.413352 39 1 0 5.231202 -0.457552 -1.361015 40 1 0 3.054781 -0.191493 -2.470367 41 1 0 0.790437 0.589741 -2.429753 42 1 0 -1.926873 0.846298 -1.811530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5111370 0.1340437 0.1239697 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 1926.5054539454 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-13362/513769/Gau-27685.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001014 -0.000364 -0.000856 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12399954 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169914 -0.000002319 0.000450263 2 8 -0.000240336 0.000088476 -0.000196034 3 6 0.000286027 -0.000179472 -0.000290584 4 8 0.000008189 0.000053548 0.000349731 5 6 -0.000349869 0.000111095 -0.000226189 6 6 0.000588416 -0.000245962 -0.000175368 7 6 -0.000239097 -0.000121883 -0.000002776 8 8 0.000050793 0.000020532 -0.000039600 9 6 -0.000045870 -0.000121293 0.000078776 10 6 0.000001850 0.000044407 -0.000015226 11 8 0.000051956 0.000080123 -0.000035433 12 1 -0.000025105 -0.000124735 -0.000058600 13 1 0.000056692 -0.000008922 -0.000045258 14 1 0.000038581 -0.000027864 0.000029772 15 1 0.000100971 -0.000000138 0.000003850 16 8 0.000049204 0.000188711 0.000014432 17 6 -0.000055932 -0.000067198 -0.000042775 18 1 0.000018328 -0.000007823 0.000007604 19 1 0.000005669 0.000006391 0.000024764 20 1 -0.000013244 0.000011966 -0.000011006 21 1 0.000009862 0.000056557 0.000011075 22 1 -0.000099645 0.000035083 0.000038703 23 8 -0.000285058 0.000080042 0.000294975 24 1 -0.000021195 0.000066559 -0.000103353 25 1 0.000009416 0.000021612 -0.000053260 26 6 0.000377984 0.000352087 0.000171763 27 6 -0.000193881 -0.000013380 -0.000320252 28 6 -0.000089146 -0.000262737 0.000154242 29 6 0.000347558 0.000258262 0.000193197 30 6 -0.000285781 0.000146100 -0.000498818 31 6 -0.000104841 -0.000495065 0.000300268 32 1 0.000004990 0.000101522 -0.000000070 33 1 0.000051405 -0.000010767 0.000066541 34 8 -0.000071899 -0.000045724 -0.000072072 35 6 0.000058532 0.000026666 0.000031869 36 1 -0.000019995 -0.000004227 0.000007692 37 1 -0.000003450 -0.000018294 -0.000007134 38 1 -0.000006965 0.000015024 -0.000012654 39 1 -0.000006352 0.000006048 -0.000018542 40 1 -0.000013804 -0.000005220 0.000017179 41 1 -0.000056836 0.000027124 0.000035328 42 1 -0.000058035 -0.000034913 -0.000057021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588416 RMS 0.000159439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371552 RMS 0.000068505 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= -6.34D-06 DEPred=-4.46D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 1.4270D+00 2.1452D-01 Trust test= 1.42D+00 RLast= 7.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00340 0.00495 0.00663 0.01129 Eigenvalues --- 0.01183 0.01316 0.01357 0.01468 0.01508 Eigenvalues --- 0.01807 0.01917 0.01985 0.02647 0.02794 Eigenvalues --- 0.02810 0.02824 0.02839 0.02842 0.02847 Eigenvalues --- 0.02860 0.03030 0.03131 0.04311 0.04530 Eigenvalues --- 0.04796 0.05100 0.05156 0.05255 0.05486 Eigenvalues --- 0.05843 0.05850 0.06485 0.06528 0.06892 Eigenvalues --- 0.07218 0.07429 0.07677 0.08327 0.09117 Eigenvalues --- 0.09819 0.10009 0.10097 0.10142 0.10605 Eigenvalues --- 0.10667 0.11794 0.13500 0.14661 0.14988 Eigenvalues --- 0.15764 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16015 0.16045 0.16097 Eigenvalues --- 0.16146 0.16473 0.16848 0.17326 0.18084 Eigenvalues --- 0.19323 0.19861 0.21488 0.21996 0.22878 Eigenvalues --- 0.23642 0.23923 0.24091 0.24812 0.25026 Eigenvalues --- 0.25244 0.25405 0.26569 0.28423 0.29319 Eigenvalues --- 0.30521 0.31049 0.31356 0.31532 0.31577 Eigenvalues --- 0.31684 0.31760 0.31797 0.31944 0.31959 Eigenvalues --- 0.31967 0.31992 0.32021 0.32056 0.32079 Eigenvalues --- 0.32934 0.33269 0.33350 0.33483 0.34049 Eigenvalues --- 0.36429 0.36726 0.37272 0.38143 0.41713 Eigenvalues --- 0.42723 0.43143 0.43180 0.43878 0.44028 Eigenvalues --- 0.46088 0.49813 0.50305 0.50442 0.54482 Eigenvalues --- 0.56092 0.56621 0.59122 0.59366 0.65101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.23987736D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16197 -0.29938 -2.00000 1.44647 -0.30906 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03248167 RMS(Int)= 0.00019587 Iteration 2 RMS(Cart)= 0.00040219 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69882 -0.00019 -0.00011 -0.00023 -0.00033 2.69849 R2 2.85435 -0.00013 -0.00044 -0.00004 -0.00048 2.85387 R3 2.87221 -0.00002 0.00039 0.00000 0.00038 2.87260 R4 2.08342 -0.00002 -0.00003 -0.00006 -0.00009 2.08333 R5 2.71250 0.00017 0.00104 0.00021 0.00124 2.71375 R6 2.74761 -0.00027 -0.00123 -0.00042 -0.00166 2.74595 R7 2.84506 -0.00001 0.00116 0.00003 0.00118 2.84624 R8 2.07600 0.00001 -0.00028 0.00000 -0.00028 2.07573 R9 2.69408 0.00013 -0.00028 0.00027 -0.00000 2.69408 R10 2.86595 -0.00002 -0.00035 0.00017 -0.00018 2.86577 R11 2.07561 -0.00004 0.00024 -0.00012 0.00013 2.07574 R12 2.93792 0.00008 0.00076 0.00005 0.00082 2.93874 R13 2.08160 0.00001 0.00009 -0.00000 0.00009 2.08169 R14 2.67145 -0.00037 -0.00068 -0.00026 -0.00095 2.67050 R15 2.70369 -0.00014 -0.00035 -0.00006 -0.00040 2.70329 R16 2.63812 -0.00013 -0.00023 -0.00014 -0.00037 2.63775 R17 2.07486 0.00000 0.00018 -0.00006 0.00012 2.07499 R18 2.72860 0.00000 0.00030 -0.00007 0.00023 2.72883 R19 2.88551 -0.00014 -0.00015 -0.00006 -0.00021 2.88530 R20 2.07276 -0.00002 0.00012 -0.00007 0.00005 2.07281 R21 2.67885 -0.00010 0.00018 -0.00012 0.00006 2.67891 R22 2.08332 0.00002 0.00005 0.00000 0.00005 2.08336 R23 2.06742 -0.00004 0.00014 -0.00011 0.00003 2.06745 R24 1.83783 -0.00008 -0.00001 -0.00006 -0.00007 1.83776 R25 2.68784 0.00007 0.00010 0.00004 0.00014 2.68798 R26 2.07223 -0.00002 0.00012 -0.00007 0.00005 2.07229 R27 2.07823 -0.00002 0.00007 -0.00006 0.00001 2.07823 R28 2.06364 -0.00001 0.00004 -0.00005 -0.00001 2.06363 R29 1.83423 -0.00006 0.00003 -0.00006 -0.00003 1.83420 R30 2.63649 -0.00028 0.00065 -0.00039 0.00025 2.63674 R31 2.65088 0.00025 -0.00005 0.00020 0.00015 2.65102 R32 2.63897 0.00014 -0.00019 0.00013 -0.00006 2.63892 R33 2.05598 -0.00001 0.00015 -0.00007 0.00009 2.05607 R34 2.64590 -0.00021 0.00055 -0.00034 0.00020 2.64610 R35 2.04818 -0.00001 0.00010 -0.00005 0.00005 2.04823 R36 2.65284 0.00025 -0.00007 0.00018 0.00011 2.65294 R37 2.57631 -0.00003 0.00006 -0.00002 0.00004 2.57635 R38 2.62209 -0.00034 0.00047 -0.00038 0.00009 2.62218 R39 2.05127 -0.00000 0.00010 -0.00005 0.00006 2.05133 R40 2.05036 -0.00003 -0.00001 -0.00009 -0.00010 2.05027 R41 2.68155 0.00004 0.00002 0.00004 0.00006 2.68161 R42 2.07497 -0.00002 0.00015 -0.00009 0.00007 2.07503 R43 2.07502 -0.00002 0.00009 -0.00006 0.00003 2.07504 R44 2.06255 -0.00002 0.00002 -0.00003 -0.00001 2.06254 A1 1.76971 0.00009 0.00070 0.00047 0.00114 1.77085 A2 2.06599 0.00002 -0.00069 0.00014 -0.00054 2.06544 A3 1.90570 -0.00000 0.00047 0.00000 0.00047 1.90617 A4 1.93106 -0.00012 -0.00093 -0.00044 -0.00137 1.92970 A5 1.91158 0.00002 0.00066 0.00008 0.00074 1.91232 A6 1.87540 -0.00001 -0.00007 -0.00022 -0.00028 1.87512 A7 1.83412 -0.00008 0.00309 -0.00033 0.00266 1.83678 A8 1.86473 0.00004 0.00026 0.00027 0.00047 1.86520 A9 1.93269 0.00001 -0.00006 0.00006 0.00002 1.93271 A10 1.91967 -0.00002 0.00071 -0.00066 0.00006 1.91973 A11 1.96894 -0.00007 0.00059 -0.00039 0.00023 1.96917 A12 1.84335 0.00003 -0.00151 0.00057 -0.00095 1.84240 A13 1.93134 0.00000 -0.00001 0.00015 0.00014 1.93148 A14 1.84899 -0.00000 -0.00229 0.00023 -0.00215 1.84683 A15 1.76859 -0.00004 -0.00122 0.00005 -0.00119 1.76740 A16 1.89648 0.00010 0.00105 0.00045 0.00150 1.89799 A17 1.93193 -0.00001 0.00018 -0.00010 0.00008 1.93201 A18 2.04247 -0.00002 -0.00086 0.00026 -0.00058 2.04188 A19 1.92272 0.00002 0.00058 -0.00037 0.00021 1.92293 A20 1.89762 -0.00005 0.00024 -0.00025 -0.00002 1.89760 A21 1.84280 -0.00004 -0.00043 0.00004 -0.00040 1.84241 A22 1.90565 -0.00000 0.00036 -0.00012 0.00024 1.90589 A23 2.00655 -0.00003 -0.00052 -0.00000 -0.00052 2.00603 A24 1.87155 -0.00002 -0.00037 -0.00030 -0.00067 1.87089 A25 1.89594 0.00004 0.00060 -0.00007 0.00054 1.89648 A26 1.93457 0.00005 0.00032 0.00041 0.00073 1.93530 A27 1.95376 0.00001 -0.00018 0.00009 -0.00009 1.95367 A28 1.88478 -0.00001 0.00001 -0.00005 -0.00004 1.88474 A29 1.91917 -0.00002 -0.00022 -0.00009 -0.00031 1.91885 A30 1.95755 -0.00003 0.00028 0.00004 0.00032 1.95787 A31 1.81357 0.00001 0.00014 -0.00006 0.00007 1.81364 A32 1.93506 0.00003 -0.00003 0.00007 0.00004 1.93510 A33 2.02384 -0.00007 0.00016 0.00006 0.00022 2.02407 A34 1.81918 0.00010 0.00012 -0.00013 -0.00002 1.81917 A35 1.98121 -0.00008 0.00030 -0.00011 0.00019 1.98140 A36 1.93372 -0.00003 0.00035 -0.00019 0.00017 1.93389 A37 1.89079 -0.00010 -0.00088 -0.00007 -0.00094 1.88985 A38 1.93337 -0.00001 0.00026 -0.00015 0.00011 1.93348 A39 1.90400 0.00010 -0.00016 0.00060 0.00044 1.90444 A40 1.93375 -0.00007 0.00040 -0.00010 0.00030 1.93405 A41 1.90925 -0.00008 -0.00023 -0.00019 -0.00042 1.90884 A42 1.91477 0.00003 0.00027 -0.00006 0.00021 1.91498 A43 1.95983 0.00010 -0.00032 0.00031 -0.00001 1.95982 A44 1.86611 0.00000 -0.00016 -0.00003 -0.00019 1.86592 A45 1.87861 0.00002 0.00005 0.00007 0.00011 1.87873 A46 1.88088 -0.00003 0.00002 -0.00009 -0.00007 1.88081 A47 1.98810 0.00004 0.00016 -0.00001 0.00016 1.98825 A48 1.94913 -0.00001 -0.00012 0.00001 -0.00011 1.94902 A49 1.93482 -0.00002 -0.00011 0.00002 -0.00009 1.93473 A50 1.85958 0.00003 0.00004 -0.00006 -0.00002 1.85957 A51 1.90119 0.00001 0.00001 0.00005 0.00005 1.90124 A52 1.91290 -0.00001 0.00009 -0.00003 0.00006 1.91295 A53 1.90554 0.00000 0.00011 0.00001 0.00011 1.90565 A54 1.86334 -0.00002 0.00017 0.00001 0.00018 1.86352 A55 2.08447 0.00007 -0.00152 0.00018 -0.00133 2.08314 A56 2.12838 -0.00010 0.00163 -0.00025 0.00138 2.12977 A57 2.06976 0.00003 -0.00013 0.00005 -0.00008 2.06968 A58 2.11981 -0.00000 0.00012 -0.00003 0.00009 2.11989 A59 2.08735 0.00001 -0.00022 0.00012 -0.00010 2.08725 A60 2.07603 -0.00001 0.00010 -0.00009 0.00001 2.07603 A61 2.08303 -0.00000 -0.00005 0.00003 -0.00002 2.08302 A62 2.08618 -0.00001 0.00029 -0.00015 0.00014 2.08632 A63 2.11395 0.00002 -0.00024 0.00012 -0.00012 2.11383 A64 2.08833 -0.00000 -0.00002 -0.00003 -0.00005 2.08828 A65 2.17607 0.00007 -0.00014 0.00018 0.00004 2.17611 A66 2.01876 -0.00007 0.00016 -0.00015 0.00001 2.01877 A67 2.09866 0.00000 0.00005 0.00003 0.00008 2.09874 A68 2.06826 -0.00009 -0.00022 -0.00025 -0.00048 2.06778 A69 2.11625 0.00009 0.00017 0.00022 0.00039 2.11664 A70 2.10673 -0.00002 0.00002 -0.00006 -0.00003 2.10670 A71 2.08620 -0.00007 -0.00020 -0.00029 -0.00049 2.08571 A72 2.09004 0.00009 0.00016 0.00035 0.00051 2.09055 A73 2.06566 -0.00002 0.00008 -0.00008 -0.00000 2.06566 A74 1.94717 0.00000 -0.00000 -0.00002 -0.00002 1.94715 A75 1.94729 -0.00001 0.00001 -0.00002 -0.00001 1.94727 A76 1.84817 -0.00001 -0.00012 0.00005 -0.00008 1.84809 A77 1.90545 0.00001 -0.00006 0.00004 -0.00002 1.90543 A78 1.90734 0.00001 0.00009 -0.00001 0.00008 1.90742 A79 1.90718 -0.00000 0.00010 -0.00003 0.00006 1.90724 D1 0.66120 0.00001 -0.01345 0.00002 -0.01345 0.64775 D2 2.77602 -0.00006 -0.01450 -0.00011 -0.01463 2.76139 D3 -1.35536 -0.00006 -0.01472 -0.00030 -0.01502 -1.37039 D4 -0.76375 -0.00001 -0.00179 0.00081 -0.00097 -0.76472 D5 -2.92508 -0.00001 -0.00063 0.00027 -0.00035 -2.92544 D6 1.27549 -0.00001 -0.00169 0.00036 -0.00132 1.27417 D7 -2.97051 -0.00002 -0.00090 0.00059 -0.00031 -2.97081 D8 1.15135 -0.00003 0.00026 0.00005 0.00031 1.15166 D9 -0.93127 -0.00002 -0.00080 0.00015 -0.00066 -0.93192 D10 1.24847 0.00004 -0.00067 0.00108 0.00041 1.24888 D11 -0.91286 0.00004 0.00049 0.00054 0.00103 -0.91183 D12 -2.99548 0.00004 -0.00056 0.00063 0.00006 -2.99541 D13 -3.10908 -0.00005 0.00043 -0.00088 -0.00043 -3.10951 D14 1.12050 0.00004 0.00127 -0.00066 0.00061 1.12112 D15 -1.02881 -0.00002 0.00099 -0.00123 -0.00023 -1.02904 D16 -1.07885 -0.00001 0.00015 -0.00051 -0.00036 -1.07922 D17 -3.13246 0.00008 0.00098 -0.00029 0.00068 -3.13177 D18 1.00142 0.00002 0.00070 -0.00086 -0.00016 1.00126 D19 1.00727 -0.00006 0.00037 -0.00080 -0.00042 1.00685 D20 -1.04633 0.00004 0.00121 -0.00058 0.00062 -1.04571 D21 3.08754 -0.00002 0.00093 -0.00115 -0.00022 3.08732 D22 -0.31968 -0.00000 0.02357 -0.00080 0.02279 -0.29689 D23 -2.47011 0.00004 0.02271 -0.00054 0.02219 -2.44793 D24 1.67290 0.00005 0.02228 -0.00032 0.02196 1.69487 D25 -0.17871 0.00003 -0.02492 0.00141 -0.02350 -0.20221 D26 1.94906 0.00003 -0.02446 0.00143 -0.02302 1.92604 D27 -2.22238 0.00002 -0.02513 0.00177 -0.02334 -2.24572 D28 -2.58489 -0.00002 -0.03049 -0.00166 -0.03217 -2.61707 D29 0.59367 -0.00001 -0.03007 -0.00136 -0.03145 0.56222 D30 1.60932 -0.00004 -0.03118 -0.00179 -0.03294 1.57637 D31 -1.49531 -0.00003 -0.03076 -0.00149 -0.03222 -1.52753 D32 -0.45153 -0.00004 -0.02964 -0.00235 -0.03199 -0.48352 D33 2.72703 -0.00002 -0.02922 -0.00205 -0.03127 2.69576 D34 0.57169 -0.00004 0.01630 -0.00145 0.01485 0.58654 D35 2.63013 0.00005 0.01634 -0.00074 0.01558 2.64572 D36 -1.47427 -0.00002 0.01649 -0.00121 0.01528 -1.45900 D37 -1.01436 0.00000 -0.00027 0.00054 0.00027 -1.01409 D38 0.99285 -0.00005 -0.00075 0.00016 -0.00059 0.99225 D39 -3.10379 -0.00000 -0.00042 0.00060 0.00018 -3.10361 D40 -3.00224 -0.00001 0.00104 0.00001 0.00107 -3.00116 D41 -0.99503 -0.00006 0.00056 -0.00037 0.00021 -0.99482 D42 1.19152 -0.00002 0.00090 0.00007 0.00098 1.19250 D43 1.08960 0.00002 0.00071 0.00054 0.00126 1.09086 D44 3.09681 -0.00003 0.00023 0.00016 0.00039 3.09720 D45 -0.99983 0.00001 0.00056 0.00060 0.00116 -0.99867 D46 0.95306 -0.00003 -0.00054 -0.00094 -0.00147 0.95158 D47 -1.21014 -0.00000 -0.00078 -0.00101 -0.00179 -1.21194 D48 2.95955 -0.00003 -0.00061 -0.00101 -0.00163 2.95792 D49 -1.07749 0.00001 -0.00057 -0.00068 -0.00124 -1.07873 D50 3.04250 0.00004 -0.00081 -0.00075 -0.00156 3.04094 D51 0.92900 0.00001 -0.00064 -0.00076 -0.00140 0.92761 D52 3.11397 -0.00007 -0.00108 -0.00096 -0.00203 3.11194 D53 0.95078 -0.00004 -0.00132 -0.00103 -0.00235 0.94843 D54 -1.16272 -0.00006 -0.00115 -0.00103 -0.00218 -1.16490 D55 -0.96704 -0.00008 -0.00331 -0.00299 -0.00630 -0.97334 D56 -3.02679 -0.00004 -0.00286 -0.00299 -0.00585 -3.03264 D57 1.20438 -0.00007 -0.00296 -0.00282 -0.00579 1.19859 D58 -1.03161 -0.00000 -0.00003 0.00011 0.00008 -1.03153 D59 1.09025 -0.00002 0.00005 0.00015 0.00020 1.09045 D60 -3.10182 0.00001 0.00024 0.00021 0.00045 -3.10137 D61 -2.90851 -0.00000 0.00069 -0.00013 0.00057 -2.90794 D62 1.21376 0.00000 0.00073 -0.00024 0.00049 1.21426 D63 -0.80493 -0.00001 0.00041 -0.00022 0.00018 -0.80475 D64 1.03776 0.00008 0.00058 0.00070 0.00129 1.03904 D65 -3.13049 -0.00000 0.00056 0.00047 0.00103 -3.12947 D66 -1.04276 0.00006 -0.00003 0.00108 0.00104 -1.04171 D67 -1.20654 -0.00001 0.00129 -0.00128 0.00000 -1.20654 D68 0.96325 0.00001 0.00100 -0.00109 -0.00009 0.96315 D69 3.02025 0.00000 0.00107 -0.00115 -0.00008 3.02017 D70 3.06508 -0.00003 0.00153 -0.00102 0.00051 3.06559 D71 -1.04832 -0.00001 0.00124 -0.00082 0.00042 -1.04790 D72 1.00869 -0.00001 0.00132 -0.00089 0.00043 1.00912 D73 0.95900 -0.00002 0.00183 -0.00115 0.00069 0.95968 D74 3.12878 -0.00000 0.00154 -0.00095 0.00059 3.12938 D75 -1.09739 -0.00000 0.00162 -0.00102 0.00060 -1.09679 D76 0.95289 -0.00009 0.00212 -0.00282 -0.00070 0.95219 D77 -1.18779 -0.00001 0.00235 -0.00272 -0.00037 -1.18816 D78 3.03874 -0.00009 0.00257 -0.00296 -0.00039 3.03836 D79 -1.07693 0.00000 -0.00053 -0.00011 -0.00064 -1.07757 D80 1.04661 -0.00001 -0.00069 -0.00003 -0.00071 1.04590 D81 3.11800 -0.00000 -0.00059 -0.00004 -0.00064 3.11736 D82 -3.09518 0.00002 0.00107 0.00029 0.00136 -3.09383 D83 0.04354 0.00002 0.00069 0.00028 0.00097 0.04451 D84 0.01068 0.00001 0.00070 -0.00001 0.00069 0.01137 D85 -3.13378 0.00001 0.00032 -0.00002 0.00031 -3.13347 D86 3.09766 -0.00002 -0.00117 -0.00018 -0.00135 3.09632 D87 -0.06619 -0.00003 -0.00213 -0.00024 -0.00237 -0.06856 D88 -0.00726 -0.00001 -0.00072 0.00012 -0.00060 -0.00787 D89 3.11207 -0.00002 -0.00169 0.00006 -0.00163 3.11044 D90 -0.00562 0.00000 -0.00027 -0.00003 -0.00030 -0.00592 D91 -3.14038 -0.00000 -0.00030 -0.00006 -0.00037 -3.14075 D92 3.13882 0.00000 0.00011 -0.00003 0.00008 3.13890 D93 0.00406 -0.00000 0.00007 -0.00006 0.00001 0.00408 D94 -0.00296 -0.00001 -0.00016 -0.00003 -0.00019 -0.00315 D95 -3.13711 -0.00000 0.00004 -0.00010 -0.00006 -3.13717 D96 3.13168 -0.00000 -0.00012 0.00000 -0.00012 3.13157 D97 -0.00247 -0.00000 0.00008 -0.00007 0.00001 -0.00246 D98 0.00628 0.00001 0.00013 0.00014 0.00027 0.00655 D99 -3.12936 0.00001 0.00059 -0.00005 0.00054 -3.12882 D100 3.14109 0.00000 -0.00004 0.00020 0.00016 3.14124 D101 0.00545 0.00000 0.00041 0.00001 0.00042 0.00587 D102 -0.00578 0.00000 0.00291 -0.00004 0.00287 -0.00291 D103 -3.14020 0.00001 0.00310 -0.00011 0.00299 -3.13721 D104 -0.00111 -0.00000 0.00031 -0.00018 0.00013 -0.00098 D105 -3.12039 0.00002 0.00129 -0.00012 0.00117 -3.11922 D106 3.13436 -0.00000 -0.00016 0.00001 -0.00015 3.13422 D107 0.01508 0.00002 0.00081 0.00008 0.00089 0.01597 D108 -1.06405 -0.00000 -0.00319 0.00033 -0.00286 -1.06691 D109 1.07245 0.00000 -0.00326 0.00035 -0.00291 1.06954 D110 -3.13745 -0.00001 -0.00322 0.00033 -0.00289 -3.14035 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.117702 0.001800 NO RMS Displacement 0.032598 0.001200 NO Predicted change in Energy=-4.567727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113957 0.047086 0.028340 2 8 0 -0.128737 0.122555 1.454246 3 6 0 1.252810 0.151848 1.845040 4 8 0 2.023759 -0.311228 0.703690 5 6 0 1.074883 -0.852624 -0.212271 6 6 0 1.433779 -0.802665 -1.684843 7 6 0 0.153989 -1.258116 -2.441865 8 8 0 -0.988517 -0.478197 -2.077464 9 6 0 -1.345682 -0.495234 -0.678401 10 6 0 -2.587726 0.372685 -0.490599 11 8 0 -3.045096 0.314194 0.849933 12 1 0 -2.301306 0.555814 1.427991 13 1 0 -2.365403 1.403574 -0.811966 14 1 0 -3.399457 -0.003223 -1.120464 15 1 0 -1.567573 -1.516660 -0.345822 16 8 0 -0.034503 -2.618128 -2.190467 17 6 0 -0.984576 -3.237090 -3.049258 18 1 0 -1.981316 -2.793943 -2.936676 19 1 0 -0.673958 -3.154250 -4.100977 20 1 0 -1.018365 -4.291475 -2.767021 21 1 0 0.268889 -1.071391 -3.517789 22 1 0 1.629249 0.241931 -1.974830 23 8 0 2.506425 -1.640295 -2.065431 24 1 0 3.262294 -1.398859 -1.506441 25 1 0 0.837212 -1.890494 0.057727 26 6 0 1.475940 -0.683288 3.078448 27 6 0 2.491930 -0.331824 3.967891 28 6 0 2.774113 -1.106460 5.095010 29 6 0 2.017090 -2.257945 5.343432 30 6 0 0.985419 -2.614671 4.460666 31 6 0 0.721066 -1.835722 3.343177 32 1 0 -0.091483 -2.106840 2.677303 33 1 0 0.402772 -3.504398 4.678058 34 8 0 2.195158 -3.088291 6.409978 35 6 0 3.219433 -2.778193 7.341854 36 1 0 4.209775 -2.777260 6.867557 37 1 0 3.048163 -1.805168 7.821061 38 1 0 3.182842 -3.563921 8.098528 39 1 0 3.569963 -0.803894 5.765730 40 1 0 3.082541 0.562945 3.782513 41 1 0 1.572899 1.188639 2.015769 42 1 0 0.090691 1.048050 -0.385885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427978 0.000000 3 C 2.275835 1.436054 0.000000 4 O 2.270312 2.320505 1.453093 0.000000 5 C 1.510203 2.275293 2.296333 1.425644 0.000000 6 C 2.460195 3.626482 3.661136 2.508920 1.516500 7 C 2.806646 4.143171 4.644669 3.779835 2.446132 8 O 2.339912 3.684169 4.561419 4.103232 2.806557 9 C 1.520112 2.531956 3.679487 3.646529 2.490811 10 C 2.548498 3.145093 4.500410 4.812469 3.872151 11 O 3.055804 2.984471 4.414588 5.109387 4.411799 12 H 2.646190 2.215504 3.601230 4.470186 4.009091 13 H 2.759562 3.432113 4.660253 4.950001 4.157600 14 H 3.480918 4.164439 5.519225 5.730068 4.643922 15 H 2.167556 2.827989 3.941872 3.930930 2.727884 16 O 3.468831 4.561158 5.061152 4.234900 2.874196 17 C 4.584256 5.683417 6.359634 5.629864 4.239758 18 H 4.511075 5.587326 6.480900 5.954559 4.531165 19 H 5.254847 6.472652 7.070914 6.200426 4.845406 20 H 5.239762 6.172049 6.795031 6.094483 4.768032 21 H 3.737993 5.128816 5.587875 4.634469 3.409390 22 H 2.662597 3.855299 3.839430 2.763348 2.147554 23 O 3.754668 4.737072 4.480525 3.109247 2.470615 24 H 3.980626 4.751786 4.204181 2.757098 2.599619 25 H 2.158657 2.633570 2.745609 2.078279 1.098435 26 C 3.516301 2.421240 1.506166 2.465362 3.319390 27 C 4.738595 3.659613 2.505165 3.297668 4.444435 28 C 5.944978 4.815826 3.802632 4.525386 5.578445 29 C 6.172902 5.039555 4.316245 5.031595 5.807625 30 C 5.285744 4.215722 3.816625 4.527567 4.994912 31 C 3.902610 2.850452 2.545112 3.314812 3.705789 32 H 3.414221 2.543120 2.757073 3.404940 3.359033 33 H 5.873663 4.881624 4.702838 5.349723 5.603477 34 O 7.475821 6.345810 5.676723 6.348479 7.078658 35 C 8.519459 7.368074 6.532053 7.181975 8.085277 36 H 8.570091 7.519012 6.522959 6.989508 7.978454 37 H 8.611408 7.371916 6.539575 7.344265 8.326800 38 H 9.435899 8.288736 7.525827 8.161318 8.992441 39 H 6.871177 5.755657 4.653434 5.315798 6.477985 40 H 4.957572 3.990874 2.696427 3.371105 4.689650 41 H 2.845786 2.085044 1.098427 2.043142 3.062505 42 H 1.102449 2.071418 2.670342 2.602223 2.147403 6 7 8 9 10 6 C 0.000000 7 C 1.555114 0.000000 8 O 2.475267 1.430518 0.000000 9 C 2.972010 2.437377 1.444034 0.000000 10 C 4.356623 3.739511 2.408237 1.526835 0.000000 11 O 5.266193 4.852035 3.664295 2.424663 1.417617 12 H 5.048372 4.928955 3.883401 2.540631 1.948476 13 H 4.479195 4.011047 2.652992 2.159431 1.102469 14 H 4.931308 3.993474 2.637059 2.157657 1.094049 15 H 3.363165 2.724704 2.100546 1.096884 2.152044 16 O 2.389020 1.395838 2.345681 2.917570 4.284093 17 C 3.692762 2.362540 2.925045 3.642682 4.706092 18 H 4.146703 2.676403 2.662062 3.284494 4.047043 19 H 3.976205 2.652070 3.369690 4.385841 5.397833 20 H 4.399535 3.268242 3.875237 4.345217 5.422118 21 H 2.188349 1.098035 2.001871 3.316764 4.405619 22 H 1.101582 2.155146 2.716951 3.327816 4.472462 23 O 1.413167 2.412824 3.683102 4.251323 5.699347 24 H 1.931513 3.249060 4.386694 4.768190 6.196211 25 H 2.139116 2.667331 3.144346 2.693262 4.141598 26 C 4.764973 5.705422 5.718308 4.702215 5.510586 27 C 5.770163 6.885416 6.977195 6.028433 6.795393 28 C 6.917745 7.980760 8.123822 7.118889 7.882653 29 C 7.201023 8.067319 8.201882 7.118838 7.884190 30 C 6.422746 7.083533 7.155983 6.027939 6.797550 31 C 5.182292 5.841396 5.843706 4.716083 5.524763 32 H 4.801626 5.194850 5.105385 3.928236 4.734435 33 H 6.989195 7.470005 7.531975 6.387786 7.119681 34 O 8.445704 9.266663 9.433189 8.337063 9.081426 35 C 9.411298 10.364784 10.569786 9.506664 10.246875 36 H 9.205907 10.267547 10.598176 9.644284 10.500982 37 H 9.693991 10.677226 10.772021 9.657259 10.275699 38 H 10.314946 11.206720 11.422467 10.342091 11.071108 39 H 7.750763 8.901674 9.077528 8.110836 8.856812 40 H 5.871566 7.115867 7.210882 6.374061 7.102648 41 H 4.204661 5.279244 5.108205 4.314174 4.925288 42 H 2.629890 3.090220 2.521024 2.128488 2.764236 11 12 13 14 15 11 O 0.000000 12 H 0.972499 0.000000 13 H 2.100152 2.395873 0.000000 14 H 2.027015 2.830738 1.772996 0.000000 15 H 2.639116 2.824876 3.062938 2.499271 0.000000 16 O 5.187121 5.320295 4.848448 4.393808 2.639366 17 C 5.662249 6.013789 5.333660 4.473231 3.257043 18 H 5.013039 5.511223 4.720283 3.619098 2.918075 19 H 6.493375 6.854365 5.869612 5.122575 4.193023 20 H 6.196950 6.537604 6.170116 5.173959 3.723363 21 H 5.655028 5.806413 4.515133 4.510533 3.692185 22 H 5.462052 5.208356 4.319597 5.106655 3.995745 23 O 6.568011 6.335706 5.879713 6.201001 4.423777 24 H 6.947678 6.586751 6.325101 6.817309 4.968755 25 H 4.534375 4.208603 4.675895 4.785320 2.466900 26 C 5.138192 4.304297 5.852028 6.470150 4.656512 27 C 6.387305 5.496736 7.032234 7.791519 6.040821 28 C 7.341807 6.478431 8.222363 8.829621 6.972887 29 C 7.241074 6.472747 8.396540 8.729530 6.765125 30 C 6.153105 5.481939 7.427984 7.562791 5.552092 31 C 5.002238 4.303733 6.106107 6.345144 4.352974 32 H 4.233736 3.678835 5.446900 5.458107 3.415617 33 H 6.412798 5.861766 7.867105 7.767755 5.750890 34 O 8.363688 7.636615 9.650495 9.875470 7.891072 35 C 9.536887 8.750311 10.731372 11.095989 9.143701 36 H 9.919780 9.115505 10.940174 11.375595 9.327363 37 H 9.498217 8.663856 10.683252 11.170035 9.385427 38 H 10.313541 9.567872 11.612749 11.874133 9.902766 39 H 8.317102 7.425402 9.130584 9.830236 8.015821 40 H 6.797782 5.876192 7.176070 8.147148 6.556788 41 H 4.842490 3.969309 4.853092 5.998401 4.770568 42 H 3.449486 3.042054 2.518003 3.718321 3.054371 16 17 18 19 20 16 O 0.000000 17 C 1.422418 0.000000 18 H 2.092324 1.096607 0.000000 19 H 2.084797 1.099754 1.787346 0.000000 20 H 2.024966 1.092029 1.788479 1.786431 0.000000 21 H 2.060637 2.545771 2.892802 2.359527 3.548185 22 H 3.315797 4.482194 4.814339 4.621613 5.309350 23 O 2.725456 3.962923 4.714849 4.068211 4.465996 24 H 3.580975 4.878041 5.611353 5.030616 5.317925 25 H 2.518674 3.845203 4.210317 4.601688 4.145730 26 C 5.812616 7.079889 7.251841 7.891252 7.308219 27 C 7.038141 8.352667 8.587492 9.115677 8.565048 28 C 7.953090 9.219351 9.485235 10.032388 9.291864 29 C 7.816546 8.966937 9.210577 9.861133 8.895429 30 C 6.728880 7.788918 7.972096 8.737643 7.685458 31 C 5.639526 6.762860 6.903449 7.687655 6.811083 32 H 4.894880 5.904963 5.963249 6.883417 5.939057 33 H 6.939259 7.855418 8.010792 8.851746 7.620257 34 O 8.897196 9.980481 10.241558 10.895703 9.797535 35 C 10.073672 11.218711 11.519385 12.092903 11.065184 36 H 10.004350 11.204282 11.595381 12.012564 11.065775 37 H 10.506875 11.682346 11.916469 12.562213 11.611453 38 H 10.821703 11.905769 12.208076 12.801198 11.672173 39 H 8.921025 10.216079 10.512320 10.994860 10.296786 40 H 7.450616 8.812196 9.058634 9.490955 9.125744 41 H 5.896409 7.195989 7.281492 7.830941 7.721488 42 H 4.088160 5.158700 5.055755 5.660912 5.950659 21 22 23 24 25 21 H 0.000000 22 H 2.440516 0.000000 23 O 2.727557 2.078563 0.000000 24 H 3.621220 2.361868 0.970618 0.000000 25 H 3.711905 3.050549 2.712318 2.927345 0.000000 26 C 6.716989 5.139567 5.332659 4.972354 3.315128 27 C 7.843741 6.032358 6.173595 5.630305 4.522933 28 C 8.969821 7.287765 7.185301 6.625932 5.453487 29 C 9.109629 7.743175 7.450650 7.014935 5.428241 30 C 8.157872 7.070382 6.771470 6.501440 4.464557 31 C 6.918202 5.781231 5.699011 5.492493 3.287958 32 H 6.291358 5.488168 5.427735 5.408583 2.787733 33 H 8.550401 7.733055 7.305811 7.131492 4.913337 34 O 10.312078 9.039671 8.603844 8.164720 6.605288 35 C 11.382036 9.922220 9.502642 8.955262 7.715017 36 H 11.238148 9.693422 9.164734 8.539411 7.650772 37 H 11.697535 10.107592 9.902696 9.338802 8.072480 38 H 12.232851 10.879830 10.366481 9.846280 8.541476 39 H 9.856590 8.048378 7.947185 7.302952 6.421053 40 H 7.992628 5.946605 6.275717 5.643937 4.993485 41 H 6.117879 4.101745 5.052775 4.685634 3.722395 42 H 3.785843 2.354089 3.985454 4.159577 3.064168 26 27 28 29 30 26 C 0.000000 27 C 1.395304 0.000000 28 C 2.435334 1.396455 0.000000 29 C 2.811145 2.414028 1.400256 0.000000 30 C 2.425155 2.779172 2.424154 1.403878 0.000000 31 C 1.402861 2.405813 2.795665 2.420531 1.387597 32 H 2.155047 3.389738 3.880426 3.402521 2.144293 33 H 3.416007 3.864473 3.398119 2.145318 1.085519 34 O 4.171380 3.694588 2.447854 1.363343 2.342563 35 C 5.060141 4.230557 2.835720 2.389556 3.649493 36 H 5.120148 4.164038 2.827476 2.720389 4.026913 37 H 5.120828 4.162579 2.827481 2.721538 4.025228 38 H 6.034299 5.290178 3.902217 3.264216 4.354743 39 H 3.408953 2.148774 1.083876 2.168874 3.414963 40 H 2.151736 1.088023 2.145853 3.395449 3.867176 41 H 2.154716 2.639546 4.023943 4.811402 4.559366 42 H 4.113156 5.159978 6.471699 6.889535 6.140450 31 32 33 34 35 31 C 0.000000 32 H 1.084955 0.000000 33 H 2.160486 2.490076 0.000000 34 O 3.625900 4.486071 2.526923 0.000000 35 C 4.808275 5.759419 3.944206 1.419046 0.000000 36 H 5.047656 6.042227 4.451506 2.089210 1.098060 37 H 5.046559 6.033790 4.445666 2.089301 1.098066 38 H 5.626756 6.498767 4.408168 2.013193 1.091450 39 H 3.879387 4.964094 4.301959 2.742921 2.550470 40 H 3.394580 4.292279 4.952417 4.585035 4.883733 41 H 3.410922 3.750730 5.521012 6.163474 6.842077 42 H 4.755988 4.401095 6.816576 8.229330 9.173174 36 37 38 39 40 36 H 0.000000 37 H 1.789825 0.000000 38 H 1.785698 1.785592 0.000000 39 H 2.348947 2.345040 3.634496 0.000000 40 H 4.684561 4.681774 5.972358 2.457433 0.000000 41 H 6.798626 6.696320 7.885347 4.692617 2.406636 42 H 9.176724 9.178315 10.139869 7.305984 5.153837 41 42 41 H 0.000000 42 H 2.825712 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 -1.525589 0.717645 -0.804962 2 8 0 -0.220831 1.296328 -0.761924 3 6 0 0.638254 0.338220 -1.399304 4 8 0 -0.084708 -0.921896 -1.429530 5 6 0 -1.213931 -0.742513 -0.577979 6 6 0 -2.451427 -1.559934 -0.894523 7 6 0 -3.563502 -1.014519 0.045791 8 8 0 -3.730147 0.399956 -0.087891 9 6 0 -2.563781 1.203488 0.193465 10 6 0 -2.939933 2.672510 0.015391 11 8 0 -1.859290 3.516393 0.375543 12 1 0 -1.082614 3.240484 -0.140599 13 1 0 -3.274618 2.841139 -1.021424 14 1 0 -3.773778 2.923002 0.677885 15 1 0 -2.219653 1.042997 1.222529 16 8 0 -3.243558 -1.386188 1.352643 17 6 0 -4.311455 -1.219736 2.277393 18 1 0 -4.619558 -0.170208 2.355556 19 1 0 -5.180994 -1.826023 1.984516 20 1 0 -3.941897 -1.566130 3.244845 21 1 0 -4.538304 -1.424351 -0.249981 22 1 0 -2.768398 -1.351642 -1.928751 23 8 0 -2.318476 -2.950177 -0.678679 24 1 0 -1.555033 -3.243059 -1.201628 25 1 0 -0.931521 -0.921082 0.468404 26 6 0 1.955568 0.238834 -0.675880 27 6 0 3.106360 -0.091035 -1.392633 28 6 0 4.339857 -0.250377 -0.757666 29 6 0 4.426986 -0.068597 0.628004 30 6 0 3.277285 0.274055 1.357147 31 6 0 2.058667 0.424534 0.710808 32 1 0 1.179218 0.709858 1.278511 33 1 0 3.368968 0.422163 2.428599 34 8 0 5.573086 -0.191669 1.356024 35 6 0 6.770867 -0.531190 0.675040 36 1 0 6.691243 -1.508819 0.181443 37 1 0 7.040494 0.228403 -0.070661 38 1 0 7.547422 -0.576086 1.440683 39 1 0 5.214130 -0.506096 -1.345069 40 1 0 3.046596 -0.231337 -2.469916 41 1 0 0.793467 0.614211 -2.451103 42 1 0 -1.949138 0.852296 -1.813857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5063583 0.1349552 0.1248559 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 1927.7631289280 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-13362/513769/Gau-27685.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000576 -0.000496 -0.001212 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12400650 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 0.000015082 0.000034139 0.000218143 2 8 -0.000160228 0.000018817 -0.000102564 3 6 0.000197710 -0.000042718 -0.000212867 4 8 0.000035305 0.000008288 0.000343296 5 6 -0.000170837 0.000042706 -0.000194172 6 6 0.000153529 -0.000087972 -0.000099792 7 6 -0.000006903 -0.000043111 -0.000031650 8 8 0.000029750 -0.000009310 0.000008912 9 6 -0.000081209 -0.000034750 -0.000003852 10 6 -0.000051872 0.000075204 0.000032418 11 8 0.000057296 0.000055299 -0.000037875 12 1 -0.000006961 -0.000109295 -0.000034139 13 1 0.000027534 -0.000020472 -0.000037628 14 1 0.000062423 -0.000022228 0.000021355 15 1 0.000101338 0.000012177 -0.000008937 16 8 0.000015929 0.000075559 0.000036893 17 6 -0.000044842 -0.000017479 -0.000010738 18 1 0.000030924 -0.000020037 -0.000001461 19 1 -0.000001333 -0.000000729 0.000029120 20 1 -0.000013567 0.000013410 -0.000013936 21 1 -0.000004222 0.000045601 0.000038266 22 1 -0.000058447 0.000011579 0.000068340 23 8 -0.000102768 -0.000027344 0.000131755 24 1 -0.000026431 0.000041297 -0.000080952 25 1 0.000013301 0.000039772 -0.000037811 26 6 0.000306878 0.000160596 0.000169500 27 6 -0.000154883 -0.000006806 -0.000258772 28 6 -0.000124153 -0.000243164 0.000102686 29 6 0.000242402 0.000205271 0.000049522 30 6 -0.000125474 0.000129486 -0.000263751 31 6 -0.000084328 -0.000281641 0.000199697 32 1 0.000037732 0.000063159 0.000005374 33 1 0.000031495 0.000011188 0.000022220 34 8 -0.000066904 -0.000013762 -0.000013222 35 6 0.000052000 0.000022286 -0.000014188 36 1 -0.000032728 -0.000002940 0.000021110 37 1 -0.000004728 -0.000032422 -0.000004826 38 1 0.000009190 0.000012760 -0.000010369 39 1 -0.000013303 0.000017481 -0.000033006 40 1 -0.000013398 -0.000027037 0.000029035 41 1 -0.000064388 0.000014580 0.000012490 42 1 -0.000005915 -0.000067440 -0.000033624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343296 RMS 0.000098174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260830 RMS 0.000046698 Search for a local minimum. Step number 14 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -6.96D-06 DEPred=-4.57D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.4270D+00 3.1235D-01 Trust test= 1.52D+00 RLast= 1.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00378 0.00490 0.00665 0.01050 Eigenvalues --- 0.01130 0.01332 0.01367 0.01468 0.01509 Eigenvalues --- 0.01792 0.01898 0.01990 0.02647 0.02787 Eigenvalues --- 0.02809 0.02823 0.02831 0.02841 0.02848 Eigenvalues --- 0.02858 0.03021 0.03048 0.04317 0.04513 Eigenvalues --- 0.04735 0.05116 0.05160 0.05255 0.05485 Eigenvalues --- 0.05810 0.05850 0.06461 0.06533 0.06899 Eigenvalues --- 0.07214 0.07419 0.07687 0.08302 0.09094 Eigenvalues --- 0.09807 0.10057 0.10113 0.10214 0.10606 Eigenvalues --- 0.10667 0.11817 0.13488 0.14553 0.14893 Eigenvalues --- 0.15569 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16013 0.16050 0.16110 Eigenvalues --- 0.16139 0.16477 0.16778 0.17251 0.18174 Eigenvalues --- 0.19319 0.19769 0.21372 0.21998 0.22906 Eigenvalues --- 0.23776 0.24019 0.24044 0.24720 0.25018 Eigenvalues --- 0.25029 0.25399 0.26787 0.28274 0.29318 Eigenvalues --- 0.30535 0.31065 0.31346 0.31531 0.31583 Eigenvalues --- 0.31681 0.31760 0.31797 0.31944 0.31959 Eigenvalues --- 0.31966 0.31992 0.32021 0.32056 0.32081 Eigenvalues --- 0.33002 0.33270 0.33355 0.33484 0.34583 Eigenvalues --- 0.36259 0.36504 0.37181 0.37959 0.40728 Eigenvalues --- 0.42409 0.43047 0.43166 0.43578 0.44512 Eigenvalues --- 0.45706 0.49809 0.50279 0.50483 0.53509 Eigenvalues --- 0.56072 0.56701 0.59039 0.59326 0.63090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.55420437D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.09046 -2.00000 1.17453 -0.43644 0.17145 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02492582 RMS(Int)= 0.00013739 Iteration 2 RMS(Cart)= 0.00025412 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69849 -0.00009 -0.00027 -0.00010 -0.00038 2.69811 R2 2.85387 -0.00005 -0.00035 0.00000 -0.00034 2.85353 R3 2.87260 -0.00003 0.00020 0.00010 0.00030 2.87290 R4 2.08333 -0.00005 -0.00010 -0.00007 -0.00017 2.08316 R5 2.71375 0.00013 0.00071 0.00027 0.00098 2.71473 R6 2.74595 -0.00020 -0.00104 -0.00050 -0.00153 2.74441 R7 2.84624 0.00000 0.00067 0.00021 0.00088 2.84713 R8 2.07573 -0.00000 -0.00016 -0.00001 -0.00017 2.07556 R9 2.69408 0.00015 0.00020 0.00020 0.00040 2.69448 R10 2.86577 -0.00003 -0.00009 -0.00009 -0.00018 2.86559 R11 2.07574 -0.00005 -0.00001 0.00002 0.00002 2.07576 R12 2.93874 -0.00005 0.00048 -0.00016 0.00031 2.93905 R13 2.08169 -0.00002 0.00006 -0.00003 0.00003 2.08172 R14 2.67050 -0.00012 -0.00072 0.00001 -0.00072 2.66978 R15 2.70329 -0.00008 -0.00022 -0.00010 -0.00032 2.70297 R16 2.63775 -0.00004 -0.00020 -0.00011 -0.00031 2.63744 R17 2.07499 -0.00003 0.00001 0.00002 0.00003 2.07502 R18 2.72883 -0.00004 0.00005 -0.00000 0.00004 2.72887 R19 2.88530 -0.00009 -0.00028 0.00006 -0.00022 2.88508 R20 2.07281 -0.00003 -0.00002 -0.00002 -0.00003 2.07277 R21 2.67891 -0.00008 -0.00007 0.00003 -0.00004 2.67886 R22 2.08336 -0.00000 0.00002 0.00000 0.00002 2.08339 R23 2.06745 -0.00005 -0.00003 -0.00003 -0.00006 2.06739 R24 1.83776 -0.00005 -0.00007 -0.00001 -0.00008 1.83767 R25 2.68798 0.00003 0.00015 -0.00005 0.00011 2.68809 R26 2.07229 -0.00004 -0.00002 -0.00002 -0.00005 2.07224 R27 2.07823 -0.00003 -0.00004 -0.00001 -0.00004 2.07819 R28 2.06363 -0.00002 -0.00002 -0.00002 -0.00003 2.06360 R29 1.83420 -0.00006 -0.00005 -0.00004 -0.00009 1.83411 R30 2.63674 -0.00026 -0.00008 -0.00015 -0.00023 2.63651 R31 2.65102 0.00010 0.00025 -0.00004 0.00021 2.65123 R32 2.63892 0.00006 0.00009 -0.00001 0.00008 2.63899 R33 2.05607 -0.00003 0.00002 -0.00003 -0.00001 2.05606 R34 2.64610 -0.00023 -0.00008 -0.00016 -0.00024 2.64586 R35 2.04823 -0.00003 0.00000 -0.00000 0.00000 2.04823 R36 2.65294 0.00008 0.00020 -0.00005 0.00015 2.65309 R37 2.57635 -0.00001 0.00002 0.00002 0.00004 2.57638 R38 2.62218 -0.00024 -0.00015 -0.00010 -0.00025 2.62193 R39 2.05133 -0.00002 0.00002 -0.00001 0.00001 2.05134 R40 2.05027 -0.00005 -0.00012 -0.00005 -0.00017 2.05010 R41 2.68161 0.00001 0.00006 -0.00001 0.00005 2.68166 R42 2.07503 -0.00004 -0.00001 -0.00003 -0.00004 2.07499 R43 2.07504 -0.00003 -0.00002 -0.00002 -0.00003 2.07501 R44 2.06254 -0.00002 -0.00003 0.00001 -0.00002 2.06252 A1 1.77085 0.00004 0.00077 0.00007 0.00083 1.77169 A2 2.06544 0.00001 -0.00020 0.00001 -0.00019 2.06525 A3 1.90617 0.00000 0.00036 0.00007 0.00043 1.90660 A4 1.92970 -0.00006 -0.00101 -0.00006 -0.00108 1.92862 A5 1.91232 0.00000 0.00038 -0.00002 0.00036 1.91268 A6 1.87512 0.00000 -0.00020 -0.00006 -0.00027 1.87485 A7 1.83678 -0.00005 0.00123 0.00029 0.00153 1.83830 A8 1.86520 0.00004 0.00032 0.00007 0.00040 1.86561 A9 1.93271 0.00002 0.00023 0.00000 0.00023 1.93293 A10 1.91973 -0.00003 -0.00013 -0.00025 -0.00038 1.91935 A11 1.96917 -0.00008 -0.00017 -0.00030 -0.00047 1.96870 A12 1.84240 0.00003 -0.00041 0.00022 -0.00020 1.84221 A13 1.93148 0.00001 0.00013 0.00025 0.00039 1.93186 A14 1.84683 -0.00001 -0.00123 -0.00017 -0.00138 1.84545 A15 1.76740 -0.00002 -0.00053 -0.00009 -0.00061 1.76679 A16 1.89799 0.00004 0.00095 -0.00005 0.00089 1.89888 A17 1.93201 -0.00001 -0.00001 0.00008 0.00006 1.93208 A18 2.04188 0.00002 -0.00019 0.00011 -0.00008 2.04180 A19 1.92293 0.00000 -0.00006 -0.00006 -0.00011 1.92282 A20 1.89760 -0.00003 -0.00015 0.00001 -0.00014 1.89746 A21 1.84241 -0.00001 -0.00022 -0.00014 -0.00036 1.84205 A22 1.90589 -0.00003 -0.00002 -0.00006 -0.00009 1.90580 A23 2.00603 0.00000 -0.00031 0.00003 -0.00029 2.00574 A24 1.87089 -0.00000 -0.00046 0.00009 -0.00037 1.87052 A25 1.89648 -0.00001 0.00030 -0.00009 0.00021 1.89669 A26 1.93530 0.00004 0.00065 0.00017 0.00082 1.93612 A27 1.95367 0.00002 -0.00006 -0.00012 -0.00018 1.95350 A28 1.88474 -0.00002 0.00016 -0.00035 -0.00019 1.88455 A29 1.91885 -0.00001 -0.00029 0.00015 -0.00014 1.91872 A30 1.95787 -0.00002 0.00036 -0.00046 -0.00010 1.95777 A31 1.81364 -0.00001 -0.00021 0.00030 0.00009 1.81373 A32 1.93510 0.00004 0.00000 0.00053 0.00053 1.93563 A33 2.02407 -0.00003 0.00002 -0.00015 -0.00013 2.02394 A34 1.81917 0.00005 -0.00007 0.00003 -0.00004 1.81913 A35 1.98140 -0.00006 0.00003 0.00005 0.00008 1.98148 A36 1.93389 -0.00003 -0.00008 -0.00021 -0.00029 1.93360 A37 1.88985 -0.00002 -0.00058 0.00026 -0.00032 1.88953 A38 1.93348 -0.00002 0.00011 -0.00026 -0.00016 1.93332 A39 1.90444 0.00007 0.00054 0.00013 0.00067 1.90510 A40 1.93405 -0.00011 -0.00001 0.00006 0.00005 1.93409 A41 1.90884 -0.00004 -0.00037 -0.00006 -0.00043 1.90840 A42 1.91498 0.00001 0.00009 -0.00013 -0.00004 1.91494 A43 1.95982 0.00009 0.00012 0.00014 0.00026 1.96008 A44 1.86592 0.00004 0.00003 0.00003 0.00005 1.86598 A45 1.87873 0.00001 0.00016 -0.00004 0.00012 1.87885 A46 1.88081 -0.00002 -0.00008 0.00012 0.00004 1.88085 A47 1.98825 0.00002 0.00020 -0.00014 0.00007 1.98832 A48 1.94902 0.00000 -0.00009 0.00004 -0.00005 1.94897 A49 1.93473 -0.00001 -0.00011 -0.00001 -0.00011 1.93462 A50 1.85957 0.00003 0.00012 -0.00009 0.00003 1.85960 A51 1.90124 0.00000 0.00003 0.00004 0.00007 1.90130 A52 1.91295 -0.00001 0.00000 -0.00001 -0.00000 1.91295 A53 1.90565 -0.00000 0.00005 0.00002 0.00006 1.90571 A54 1.86352 -0.00001 0.00009 0.00010 0.00019 1.86371 A55 2.08314 0.00004 -0.00068 -0.00018 -0.00085 2.08228 A56 2.12977 -0.00006 0.00065 0.00015 0.00080 2.13057 A57 2.06968 0.00002 0.00000 0.00003 0.00004 2.06972 A58 2.11989 -0.00001 0.00002 -0.00004 -0.00003 2.11987 A59 2.08725 0.00003 0.00006 0.00012 0.00017 2.08742 A60 2.07603 -0.00002 -0.00007 -0.00007 -0.00015 2.07589 A61 2.08302 0.00002 0.00002 0.00005 0.00007 2.08308 A62 2.08632 -0.00004 -0.00005 -0.00012 -0.00017 2.08614 A63 2.11383 0.00002 0.00003 0.00007 0.00010 2.11394 A64 2.08828 -0.00001 -0.00005 -0.00004 -0.00009 2.08819 A65 2.17611 0.00005 0.00015 0.00002 0.00017 2.17628 A66 2.01877 -0.00004 -0.00010 0.00001 -0.00008 2.01869 A67 2.09874 0.00001 0.00007 0.00003 0.00010 2.09884 A68 2.06778 -0.00004 -0.00041 -0.00004 -0.00045 2.06734 A69 2.11664 0.00003 0.00034 0.00001 0.00035 2.11699 A70 2.10670 -0.00002 -0.00007 -0.00003 -0.00010 2.10660 A71 2.08571 -0.00005 -0.00050 -0.00014 -0.00065 2.08506 A72 2.09055 0.00006 0.00056 0.00018 0.00073 2.09128 A73 2.06566 -0.00003 -0.00005 -0.00010 -0.00015 2.06552 A74 1.94715 0.00001 0.00002 -0.00002 0.00001 1.94716 A75 1.94727 -0.00001 0.00000 -0.00004 -0.00004 1.94723 A76 1.84809 0.00001 -0.00007 0.00008 0.00001 1.84810 A77 1.90543 0.00001 0.00003 0.00001 0.00004 1.90547 A78 1.90742 -0.00001 0.00003 -0.00003 -0.00000 1.90742 A79 1.90724 -0.00001 -0.00001 -0.00001 -0.00002 1.90722 D1 0.64775 0.00002 -0.00724 -0.00133 -0.00857 0.63919 D2 2.76139 -0.00003 -0.00807 -0.00135 -0.00941 2.75198 D3 -1.37039 -0.00001 -0.00818 -0.00137 -0.00955 -1.37993 D4 -0.76472 0.00001 -0.00005 0.00005 0.00001 -0.76472 D5 -2.92544 -0.00002 0.00002 -0.00000 0.00001 -2.92543 D6 1.27417 -0.00000 -0.00039 -0.00003 -0.00042 1.27375 D7 -2.97081 -0.00000 0.00026 0.00003 0.00029 -2.97053 D8 1.15166 -0.00003 0.00032 -0.00002 0.00029 1.15195 D9 -0.93192 -0.00001 -0.00009 -0.00005 -0.00013 -0.93206 D10 1.24888 0.00003 0.00088 0.00016 0.00105 1.24993 D11 -0.91183 0.00000 0.00095 0.00010 0.00105 -0.91078 D12 -2.99541 0.00002 0.00054 0.00008 0.00062 -2.99479 D13 -3.10951 -0.00001 -0.00068 0.00011 -0.00057 -3.11008 D14 1.12112 0.00001 0.00005 -0.00025 -0.00021 1.12091 D15 -1.02904 -0.00002 -0.00063 -0.00029 -0.00092 -1.02996 D16 -1.07922 -0.00000 -0.00060 0.00015 -0.00044 -1.07966 D17 -3.13177 0.00002 0.00013 -0.00021 -0.00008 -3.13185 D18 1.00126 -0.00001 -0.00055 -0.00025 -0.00079 1.00046 D19 1.00685 -0.00003 -0.00084 0.00006 -0.00079 1.00606 D20 -1.04571 -0.00001 -0.00012 -0.00030 -0.00042 -1.04613 D21 3.08732 -0.00004 -0.00079 -0.00035 -0.00114 3.08618 D22 -0.29689 -0.00002 0.01179 0.00212 0.01391 -0.28298 D23 -2.44793 0.00004 0.01165 0.00243 0.01408 -2.43384 D24 1.69487 0.00003 0.01142 0.00229 0.01370 1.70857 D25 -0.20221 0.00004 -0.01179 -0.00212 -0.01391 -0.21612 D26 1.92604 0.00005 -0.01139 -0.00226 -0.01364 1.91240 D27 -2.24572 0.00004 -0.01159 -0.00197 -0.01357 -2.25929 D28 -2.61707 -0.00002 -0.02190 -0.00610 -0.02800 -2.64507 D29 0.56222 -0.00001 -0.02112 -0.00628 -0.02740 0.53482 D30 1.57637 -0.00003 -0.02236 -0.00599 -0.02836 1.54802 D31 -1.52753 -0.00003 -0.02158 -0.00617 -0.02775 -1.55528 D32 -0.48352 -0.00003 -0.02182 -0.00625 -0.02806 -0.51159 D33 2.69576 -0.00002 -0.02103 -0.00643 -0.02746 2.66830 D34 0.58654 -0.00004 0.00715 0.00128 0.00843 0.59497 D35 2.64572 0.00001 0.00786 0.00121 0.00907 2.65479 D36 -1.45900 -0.00002 0.00746 0.00126 0.00872 -1.45028 D37 -1.01409 0.00001 0.00026 -0.00037 -0.00012 -1.01420 D38 0.99225 -0.00001 -0.00040 -0.00037 -0.00077 0.99149 D39 -3.10361 0.00002 0.00021 -0.00018 0.00004 -3.10357 D40 -3.00116 -0.00001 0.00037 -0.00029 0.00007 -3.00109 D41 -0.99482 -0.00002 -0.00029 -0.00028 -0.00058 -0.99540 D42 1.19250 0.00001 0.00032 -0.00009 0.00023 1.19273 D43 1.09086 -0.00000 0.00072 -0.00030 0.00041 1.09127 D44 3.09720 -0.00002 0.00006 -0.00030 -0.00024 3.09696 D45 -0.99867 0.00002 0.00067 -0.00011 0.00056 -0.99810 D46 0.95158 -0.00001 -0.00107 0.00060 -0.00047 0.95112 D47 -1.21194 0.00001 -0.00161 0.00151 -0.00009 -1.21203 D48 2.95792 -0.00002 -0.00154 0.00100 -0.00054 2.95738 D49 -1.07873 0.00002 -0.00072 0.00070 -0.00002 -1.07875 D50 3.04094 0.00005 -0.00126 0.00161 0.00035 3.04129 D51 0.92761 0.00001 -0.00119 0.00109 -0.00010 0.92751 D52 3.11194 -0.00002 -0.00141 0.00050 -0.00091 3.11104 D53 0.94843 0.00001 -0.00194 0.00141 -0.00053 0.94790 D54 -1.16490 -0.00003 -0.00187 0.00089 -0.00098 -1.16588 D55 -0.97334 -0.00005 -0.00316 -0.00284 -0.00600 -0.97934 D56 -3.03264 -0.00003 -0.00289 -0.00262 -0.00551 -3.03815 D57 1.19859 -0.00005 -0.00290 -0.00277 -0.00567 1.19292 D58 -1.03153 0.00000 -0.00002 -0.00047 -0.00049 -1.03201 D59 1.09045 -0.00002 0.00041 -0.00135 -0.00093 1.08951 D60 -3.10137 0.00001 0.00048 -0.00077 -0.00029 -3.10166 D61 -2.90794 -0.00001 0.00026 -0.00069 -0.00043 -2.90837 D62 1.21426 -0.00001 -0.00003 0.00002 -0.00001 1.21425 D63 -0.80475 -0.00001 0.00001 -0.00041 -0.00040 -0.80515 D64 1.03904 0.00003 0.00115 0.00009 0.00124 1.04028 D65 -3.12947 -0.00002 0.00086 0.00029 0.00116 -3.12831 D66 -1.04171 0.00004 0.00123 0.00045 0.00168 -1.04003 D67 -1.20654 -0.00001 0.00045 -0.00025 0.00020 -1.20634 D68 0.96315 0.00001 0.00034 -0.00007 0.00027 0.96342 D69 3.02017 0.00001 0.00037 -0.00023 0.00014 3.02031 D70 3.06559 -0.00002 0.00089 -0.00048 0.00041 3.06600 D71 -1.04790 -0.00000 0.00077 -0.00030 0.00047 -1.04743 D72 1.00912 -0.00000 0.00080 -0.00046 0.00034 1.00946 D73 0.95968 -0.00003 0.00078 -0.00039 0.00039 0.96008 D74 3.12938 -0.00001 0.00067 -0.00021 0.00046 3.12983 D75 -1.09679 -0.00001 0.00070 -0.00037 0.00033 -1.09646 D76 0.95219 -0.00007 -0.00233 -0.00133 -0.00365 0.94854 D77 -1.18816 -0.00001 -0.00192 -0.00139 -0.00331 -1.19147 D78 3.03836 -0.00010 -0.00221 -0.00144 -0.00364 3.03471 D79 -1.07757 0.00000 -0.00012 -0.00017 -0.00029 -1.07786 D80 1.04590 -0.00000 -0.00022 -0.00009 -0.00031 1.04558 D81 3.11736 -0.00000 -0.00015 -0.00013 -0.00028 3.11708 D82 -3.09383 0.00001 0.00125 -0.00015 0.00110 -3.09272 D83 0.04451 0.00001 0.00109 -0.00020 0.00089 0.04541 D84 0.01137 0.00000 0.00051 0.00003 0.00054 0.01192 D85 -3.13347 0.00000 0.00035 -0.00002 0.00033 -3.13314 D86 3.09632 -0.00001 -0.00119 0.00021 -0.00097 3.09534 D87 -0.06856 -0.00001 -0.00192 0.00037 -0.00155 -0.07011 D88 -0.00787 -0.00000 -0.00040 0.00004 -0.00036 -0.00822 D89 3.11044 -0.00001 -0.00113 0.00020 -0.00093 3.10951 D90 -0.00592 -0.00000 -0.00020 -0.00003 -0.00023 -0.00615 D91 -3.14075 -0.00000 -0.00017 -0.00007 -0.00024 -3.14099 D92 3.13890 -0.00000 -0.00004 0.00002 -0.00002 3.13888 D93 0.00408 -0.00000 -0.00001 -0.00002 -0.00004 0.00404 D94 -0.00315 -0.00000 -0.00024 -0.00004 -0.00028 -0.00343 D95 -3.13717 -0.00000 -0.00003 -0.00013 -0.00016 -3.13733 D96 3.13157 -0.00000 -0.00027 0.00000 -0.00026 3.13130 D97 -0.00246 -0.00000 -0.00006 -0.00009 -0.00014 -0.00260 D98 0.00655 0.00001 0.00035 0.00011 0.00046 0.00702 D99 -3.12882 0.00000 0.00041 -0.00004 0.00037 -3.12845 D100 3.14124 0.00001 0.00016 0.00019 0.00035 -3.14159 D101 0.00587 0.00000 0.00022 0.00004 0.00026 0.00613 D102 -0.00291 -0.00001 0.00061 -0.00012 0.00049 -0.00242 D103 -3.13721 -0.00001 0.00082 -0.00021 0.00061 -3.13660 D104 -0.00098 -0.00000 -0.00003 -0.00011 -0.00014 -0.00112 D105 -3.11922 0.00000 0.00072 -0.00026 0.00046 -3.11877 D106 3.13422 0.00000 -0.00009 0.00005 -0.00005 3.13417 D107 0.01597 0.00001 0.00066 -0.00011 0.00055 0.01652 D108 -1.06691 0.00001 -0.00065 0.00024 -0.00041 -1.06731 D109 1.06954 0.00002 -0.00060 0.00022 -0.00038 1.06916 D110 -3.14035 0.00001 -0.00065 0.00023 -0.00042 -3.14077 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.094628 0.001800 NO RMS Displacement 0.024986 0.001200 NO Predicted change in Energy=-1.975098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117416 0.058686 0.027754 2 8 0 -0.134795 0.145525 1.452782 3 6 0 1.245950 0.174631 1.848309 4 8 0 2.021267 -0.280846 0.707894 5 6 0 1.076880 -0.835525 -0.205086 6 6 0 1.437702 -0.795375 -1.677389 7 6 0 0.161414 -1.264724 -2.432169 8 8 0 -0.986001 -0.489016 -2.074934 9 6 0 -1.344598 -0.497905 -0.676138 10 6 0 -2.592868 0.362629 -0.496777 11 8 0 -3.051381 0.311868 0.843657 12 1 0 -2.309114 0.560202 1.420752 13 1 0 -2.377051 1.392284 -0.826472 14 1 0 -3.401130 -0.024121 -1.124481 15 1 0 -1.559072 -1.518415 -0.336031 16 8 0 -0.018963 -2.623588 -2.169766 17 6 0 -0.964680 -3.255452 -3.024050 18 1 0 -1.964213 -2.817675 -2.915520 19 1 0 -0.653923 -3.179057 -4.076191 20 1 0 -0.992020 -4.307706 -2.733360 21 1 0 0.276393 -1.085612 -3.509396 22 1 0 1.626702 0.248104 -1.975639 23 8 0 2.515539 -1.629676 -2.049116 24 1 0 3.270669 -1.375661 -1.494801 25 1 0 0.845437 -1.872691 0.072943 26 6 0 1.466751 -0.667253 3.078115 27 6 0 2.501286 -0.338004 3.954394 28 6 0 2.782731 -1.120281 5.076459 29 6 0 2.005923 -2.256479 5.333332 30 6 0 0.955174 -2.590343 4.464105 31 6 0 0.691850 -1.804423 3.351427 32 1 0 -0.135121 -2.056764 2.696156 33 1 0 0.357527 -3.468303 4.688525 34 8 0 2.181343 -3.092392 6.395987 35 6 0 3.223916 -2.804605 7.314674 36 1 0 4.207713 -2.822946 6.827340 37 1 0 3.078685 -1.829115 7.797415 38 1 0 3.181402 -3.590642 8.070702 39 1 0 3.593560 -0.835054 5.736756 40 1 0 3.107539 0.544863 3.762598 41 1 0 1.563673 1.210995 2.025370 42 1 0 0.080749 1.057435 -0.394654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427777 0.000000 3 C 2.277418 1.436575 0.000000 4 O 2.269766 2.320615 1.452281 0.000000 5 C 1.510023 2.275773 2.294652 1.425857 0.000000 6 C 2.460757 3.627122 3.661724 2.508956 1.516405 7 C 2.807202 4.143596 4.644400 3.779823 2.445852 8 O 2.340024 3.684016 4.562222 4.102576 2.805687 9 C 1.520274 2.531783 3.679141 3.645779 2.489866 10 C 2.548603 3.144843 4.502366 4.812020 3.871396 11 O 3.055806 2.984155 4.415339 5.108963 4.411226 12 H 2.644901 2.213741 3.601383 4.468527 4.007039 13 H 2.759372 3.431781 4.665112 4.949631 4.156789 14 H 3.480988 4.164134 5.520175 5.729388 4.642869 15 H 2.167477 2.827917 3.937753 3.929400 2.726119 16 O 3.468916 4.561169 5.057169 4.234608 2.873675 17 C 4.584198 5.683078 6.355489 5.629526 4.239171 18 H 4.510762 5.586536 6.477122 5.953879 4.530300 19 H 5.254825 6.472394 7.067987 6.200301 4.844923 20 H 5.239662 6.171701 6.789076 6.094073 4.767448 21 H 3.738440 5.129132 5.588672 4.634411 3.409075 22 H 2.662970 3.855835 3.843559 2.763479 2.147421 23 O 3.754518 4.736972 4.478537 3.108818 2.469993 24 H 3.981789 4.753887 4.204673 2.758893 2.601504 25 H 2.158552 2.634010 2.739318 2.078391 1.098444 26 C 3.513015 2.422243 1.506634 2.464700 3.310547 27 C 4.736398 3.666167 2.504847 3.282293 4.424673 28 C 5.940559 4.821333 3.802558 4.513185 5.557493 29 C 6.165851 5.040929 4.316624 5.029716 5.792780 30 C 5.277217 4.212015 3.817333 4.536459 4.989543 31 C 3.895239 2.844379 2.546184 3.328199 3.706183 32 H 3.405262 2.529043 2.757777 3.428860 3.373066 33 H 5.864129 4.875671 4.703945 5.364078 5.603250 34 O 7.467796 6.346958 5.677128 6.347032 7.063104 35 C 8.512469 7.371972 6.532178 7.173929 8.064355 36 H 8.558324 7.520310 6.522903 6.977854 7.950281 37 H 8.610836 7.381059 6.539556 7.333252 8.308698 38 H 9.428086 8.291741 7.526051 8.155465 8.972645 39 H 6.867519 5.763211 4.653038 5.297991 6.452842 40 H 4.958404 4.000931 2.695754 3.345595 4.666001 41 H 2.853830 2.085156 1.098339 2.042235 3.065965 42 H 1.102360 2.071487 2.677297 2.602349 2.147443 6 7 8 9 10 6 C 0.000000 7 C 1.555279 0.000000 8 O 2.475124 1.430351 0.000000 9 C 2.971899 2.437156 1.444057 0.000000 10 C 4.356641 3.738996 2.407883 1.526718 0.000000 11 O 5.266264 4.851673 3.664066 2.424587 1.417594 12 H 5.047247 4.927359 3.882178 2.539061 1.948453 13 H 4.479091 4.010207 2.651974 2.159022 1.102482 14 H 4.931007 3.992601 2.636727 2.157500 1.094018 15 H 3.361946 2.723642 2.100442 1.096865 2.152418 16 O 2.388864 1.395673 2.345326 2.916635 4.282683 17 C 3.692820 2.362501 2.924798 3.641578 4.704106 18 H 4.146769 2.676486 2.661980 3.283304 4.044733 19 H 3.976316 2.651839 3.369217 4.384742 5.395855 20 H 4.399443 3.268160 3.875043 4.344083 5.420060 21 H 2.188407 1.098052 2.001811 3.316679 4.405217 22 H 1.101599 2.155026 2.716509 3.327740 4.472686 23 O 1.412789 2.412846 3.682738 4.250486 5.698672 24 H 1.931278 3.249374 4.386563 4.768789 6.196674 25 H 2.138937 2.667039 3.143581 2.692102 4.140433 26 C 4.757318 5.694217 5.709787 4.693269 5.506452 27 C 5.749555 6.864546 6.966834 6.021479 6.801045 28 C 6.894137 7.954348 8.108283 7.107360 7.883974 29 C 7.183865 8.042935 8.182783 7.101571 7.873931 30 C 6.416596 7.067243 7.137420 6.007441 6.776356 31 C 5.182998 5.832892 5.830169 4.698446 5.504013 32 H 4.815888 5.197594 5.093636 3.907076 4.699873 33 H 6.988289 7.456441 7.511697 6.363969 7.090009 34 O 8.426665 9.238876 9.410958 8.317366 9.068653 35 C 9.385348 10.332042 10.547516 9.489218 10.241343 36 H 9.171391 10.224436 10.567515 9.619571 10.489923 37 H 9.671265 10.652390 10.760150 9.650837 10.284157 38 H 10.289767 11.173206 11.398301 10.322641 11.062199 39 H 7.721324 8.871053 9.061712 8.100882 8.863593 40 H 5.846200 7.094322 7.204357 6.372697 7.118295 41 H 4.213290 5.288210 5.118922 4.321634 4.935360 42 H 2.630520 3.090372 2.520477 2.128363 2.764310 11 12 13 14 15 11 O 0.000000 12 H 0.972455 0.000000 13 H 2.100321 2.397288 0.000000 14 H 2.027013 2.830573 1.773063 0.000000 15 H 2.639809 2.823031 3.062971 2.499549 0.000000 16 O 5.185864 5.317249 4.846880 4.391913 2.637409 17 C 5.660322 6.010240 5.331565 4.470586 3.255156 18 H 5.010727 5.507473 4.717872 3.616143 2.916501 19 H 6.491477 6.851138 5.867453 5.119898 4.191160 20 H 6.194876 6.533599 6.168016 5.171208 3.721408 21 H 5.654742 5.805163 4.514290 4.509851 3.691408 22 H 5.462321 5.208025 4.319696 5.106630 3.994754 23 O 6.567216 6.333469 5.879161 6.199978 4.421481 24 H 6.948702 6.586501 6.324944 6.817382 4.968855 25 H 4.533376 4.205563 4.674766 4.783761 2.464637 26 C 5.134686 4.302401 5.853401 6.463102 4.640740 27 C 6.397744 5.510541 7.046186 7.793074 6.023921 28 C 7.348778 6.489616 8.232917 8.825722 6.950166 29 C 7.233942 6.470049 8.394470 8.713380 6.737626 30 C 6.130494 5.462922 7.413181 7.536257 5.523746 31 C 4.977889 4.280741 6.090314 6.321053 4.329641 32 H 4.188884 3.633375 5.415819 5.421782 3.392877 33 H 6.379135 5.832510 7.843368 7.731813 5.720278 34 O 8.354566 7.632733 9.646512 9.855746 7.860545 35 C 9.537600 8.756407 10.736059 11.083395 9.113975 36 H 9.915946 9.118439 10.941121 11.356028 9.288245 37 H 9.514005 8.683263 10.701117 11.173461 9.367938 38 H 10.310547 9.570639 11.614029 11.857538 9.871139 39 H 8.331452 7.444206 9.147961 9.831576 7.993456 40 H 6.819590 5.901238 7.201279 8.159048 6.544703 41 H 4.848051 3.973358 4.867768 6.008022 4.772570 42 H 3.449568 3.042102 2.517811 3.718318 3.054088 16 17 18 19 20 16 O 0.000000 17 C 1.422475 0.000000 18 H 2.092323 1.096582 0.000000 19 H 2.084748 1.099730 1.787349 0.000000 20 H 2.025026 1.092011 1.788444 1.786436 0.000000 21 H 2.060877 2.546375 2.893622 2.359926 3.548661 22 H 3.315496 4.482112 4.814255 4.621579 5.309167 23 O 2.725091 3.963026 4.714889 4.068797 4.465760 24 H 3.582538 4.879590 5.612650 5.031723 5.319910 25 H 2.518090 3.844466 4.209280 4.601085 4.144983 26 C 5.794380 7.060244 7.233221 7.873405 7.285032 27 C 7.005775 8.320042 8.560675 9.083899 8.525713 28 C 7.913103 9.177161 9.449145 9.991003 9.241304 29 C 7.780194 8.925709 9.171722 9.821663 8.846848 30 C 6.705095 7.758910 7.939355 8.710479 7.651432 31 C 5.626710 6.745093 6.881567 7.672694 6.791648 32 H 4.900202 5.903031 5.951089 6.884285 5.939753 33 H 6.920365 7.827985 7.977173 8.827624 7.590142 34 O 8.856255 9.932832 10.196336 10.849551 9.741263 35 C 10.025150 11.164086 11.470558 12.038673 10.999837 36 H 9.942457 11.135107 11.533257 11.943588 10.984021 37 H 10.467632 11.639903 11.881711 12.519474 11.559035 38 H 10.772406 11.848877 12.156147 12.744651 11.604284 39 H 8.874811 10.167970 10.472894 10.946661 10.238639 40 H 7.416674 8.779747 9.034744 9.458477 9.085774 41 H 5.899824 7.199886 7.286189 7.837048 7.722249 42 H 4.087896 5.158259 5.055008 5.660505 5.950220 21 22 23 24 25 21 H 0.000000 22 H 2.440194 0.000000 23 O 2.728040 2.078819 0.000000 24 H 3.620554 2.360179 0.970572 0.000000 25 H 3.711665 3.050382 2.711352 2.930292 0.000000 26 C 6.707255 5.138471 5.321156 4.966641 3.296994 27 C 7.824144 6.022766 6.140908 5.600215 4.490296 28 C 8.944263 7.276054 7.148754 6.594297 5.417970 29 C 9.086036 7.735490 7.426515 6.999916 5.400529 30 C 8.142585 7.069515 6.766068 6.507345 4.450772 31 C 6.910875 5.784846 5.702828 5.506367 3.282790 32 H 6.294550 5.499282 5.452156 5.443109 2.806533 33 H 8.537547 7.735216 7.309813 7.148361 4.907915 34 O 10.284581 9.030540 8.577353 8.148517 6.576716 35 C 11.349155 9.908584 9.463763 8.924736 7.679081 36 H 11.194718 9.673955 9.114758 8.498866 7.604588 37 H 11.672601 10.096320 9.864638 9.305255 8.040943 38 H 12.198891 10.866556 10.329544 9.819011 8.507188 39 H 9.826378 8.032608 7.900212 7.258921 6.380255 40 H 7.972186 5.933659 6.233386 5.599578 4.957341 41 H 6.129040 4.115726 5.057360 4.690013 3.719805 42 H 3.785835 2.354676 3.985726 4.160032 3.064153 26 27 28 29 30 26 C 0.000000 27 C 1.395182 0.000000 28 C 2.435245 1.396495 0.000000 29 C 2.811112 2.414001 1.400128 0.000000 30 C 2.425068 2.779083 2.424052 1.403957 0.000000 31 C 1.402971 2.405829 2.795634 2.420556 1.387466 32 H 2.154676 3.389387 3.880297 3.402743 2.144550 33 H 3.416091 3.864379 3.397840 2.145112 1.085522 34 O 4.171357 3.694644 2.447865 1.363363 2.342586 35 C 5.060073 4.230579 2.835701 2.389490 3.649498 36 H 5.120213 4.164211 2.827583 2.720445 4.027157 37 H 5.120552 4.162405 2.827302 2.721243 4.024888 38 H 6.034249 5.290200 3.902194 3.264190 4.354794 39 H 3.408790 2.148706 1.083878 2.168822 3.414933 40 H 2.151727 1.088018 2.145795 3.395332 3.867080 41 H 2.155338 2.645685 4.028660 4.812648 4.557178 42 H 4.117726 5.169184 6.478906 6.891890 6.138277 31 32 33 34 35 31 C 0.000000 32 H 1.084867 0.000000 33 H 2.160578 2.490919 0.000000 34 O 3.625851 4.486344 2.526468 0.000000 35 C 4.808227 5.759609 3.943772 1.419072 0.000000 36 H 5.047837 6.042675 4.451398 2.089220 1.098038 37 H 5.046227 6.033508 4.444866 2.089280 1.098049 38 H 5.626723 6.499066 4.407761 2.013217 1.091440 39 H 3.879355 4.963959 4.301709 2.743086 2.550607 40 H 3.394667 4.291924 4.952313 4.584997 4.883618 41 H 3.407529 3.743542 5.517519 6.164654 6.845304 42 H 4.753609 4.392942 6.811580 8.230818 9.177613 36 37 38 39 40 36 H 0.000000 37 H 1.789818 0.000000 38 H 1.785671 1.785557 0.000000 39 H 2.349101 2.345116 3.634618 0.000000 40 H 4.684567 4.681491 5.972238 2.457170 0.000000 41 H 6.806067 6.697316 7.887891 4.699058 2.417689 42 H 9.178583 9.188568 10.143024 7.315432 5.167875 41 42 41 H 0.000000 42 H 2.842386 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 -1.529998 0.719149 -0.811889 2 8 0 -0.228854 1.306168 -0.780540 3 6 0 0.634693 0.349588 -1.415353 4 8 0 -0.085458 -0.911081 -1.450242 5 6 0 -1.208124 -0.739113 -0.588199 6 6 0 -2.443012 -1.564500 -0.893603 7 6 0 -3.549785 -1.026008 0.057172 8 8 0 -3.725902 0.387330 -0.074586 9 6 0 -2.561789 1.197513 0.196975 10 6 0 -2.948798 2.664225 0.024210 11 8 0 -1.870065 3.514520 0.374790 12 1 0 -1.095825 3.241942 -0.146670 13 1 0 -3.294561 2.831379 -1.009218 14 1 0 -3.777751 2.908721 0.694982 15 1 0 -2.206972 1.037304 1.222427 16 8 0 -3.215233 -1.395845 1.360705 17 6 0 -4.275172 -1.235702 2.295754 18 1 0 -4.588395 -0.187967 2.377205 19 1 0 -5.143971 -1.846815 2.010911 20 1 0 -3.894433 -1.580271 3.259495 21 1 0 -4.524749 -1.441588 -0.229983 22 1 0 -2.771038 -1.357610 -1.924678 23 8 0 -2.298763 -2.953416 -0.678946 24 1 0 -1.541574 -3.242372 -1.212967 25 1 0 -0.914932 -0.916362 0.455448 26 6 0 1.949401 0.250917 -0.686140 27 6 0 3.096977 -0.109663 -1.392953 28 6 0 4.327183 -0.270845 -0.752005 29 6 0 4.414312 -0.059240 0.629296 30 6 0 3.267905 0.315024 1.348165 31 6 0 2.052534 0.466696 0.696297 32 1 0 1.175731 0.776762 1.254878 33 1 0 3.360150 0.486135 2.416140 34 8 0 5.557314 -0.181074 1.362413 35 6 0 6.751819 -0.551018 0.691546 36 1 0 6.660514 -1.538317 0.219750 37 1 0 7.032405 0.188237 -0.070349 38 1 0 7.526438 -0.588706 1.459521 39 1 0 5.198963 -0.551096 -1.331875 40 1 0 3.037451 -0.273307 -2.466945 41 1 0 0.793669 0.627061 -2.466107 42 1 0 -1.964306 0.851904 -1.816354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5032206 0.1356050 0.1254645 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 1928.7075722331 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-13362/513769/Gau-27685.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000755 -0.000395 -0.000886 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.12401030 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 -0.000039636 0.000025434 0.000014827 2 8 -0.000073121 -0.000002078 0.000019783 3 6 0.000068509 0.000030435 -0.000113332 4 8 0.000015445 0.000006882 0.000163716 5 6 -0.000002354 -0.000042827 -0.000075890 6 6 -0.000108747 0.000041938 -0.000022527 7 6 0.000098751 0.000038949 0.000027315 8 8 -0.000020531 0.000022447 0.000020229 9 6 -0.000048913 0.000007222 -0.000028915 10 6 -0.000031289 0.000047089 0.000036102 11 8 0.000025138 0.000016608 -0.000034278 12 1 0.000015000 -0.000043874 -0.000009368 13 1 -0.000005943 -0.000011215 -0.000009352 14 1 0.000035840 -0.000009748 0.000009189 15 1 0.000043208 0.000014419 -0.000004467 16 8 0.000007068 -0.000043434 -0.000019482 17 6 -0.000016475 -0.000001046 0.000000391 18 1 0.000020178 -0.000013212 -0.000004565 19 1 -0.000007477 -0.000005386 0.000016989 20 1 -0.000007814 0.000005887 -0.000009578 21 1 -0.000014334 0.000000517 0.000036983 22 1 0.000002093 -0.000008556 0.000044549 23 8 0.000030545 -0.000094814 -0.000010385 24 1 -0.000008620 0.000025652 -0.000040449 25 1 0.000016107 0.000046342 -0.000005860 26 6 0.000092070 -0.000029302 0.000077844 27 6 -0.000045773 0.000008084 -0.000095056 28 6 -0.000064257 -0.000094878 0.000031613 29 6 0.000059398 0.000067011 -0.000049600 30 6 0.000019677 0.000036430 -0.000004424 31 6 -0.000039661 -0.000014452 0.000042309 32 1 0.000037855 0.000007235 -0.000000495 33 1 0.000004981 0.000015179 -0.000009226 34 8 -0.000029182 0.000005876 0.000034141 35 6 0.000019384 0.000004435 -0.000026721 36 1 -0.000018811 0.000001083 0.000015308 37 1 -0.000000859 -0.000020952 0.000001482 38 1 0.000010262 0.000004700 -0.000006087 39 1 -0.000010191 0.000012758 -0.000024292 40 1 -0.000003087 -0.000023868 0.000016847 41 1 -0.000045665 0.000002796 -0.000001974 42 1 0.000021231 -0.000035768 -0.000003293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163716 RMS 0.000039356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101438 RMS 0.000022205 Search for a local minimum. Step number 15 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 7 8 9 10 11 12 13 14 15 DE= -3.80D-06 DEPred=-1.98D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 1.4270D+00 2.4115D-01 Trust test= 1.92D+00 RLast= 8.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00400 0.00485 0.00682 0.00799 Eigenvalues --- 0.01132 0.01336 0.01372 0.01467 0.01479 Eigenvalues --- 0.01636 0.01905 0.01983 0.02648 0.02790 Eigenvalues --- 0.02810 0.02826 0.02836 0.02842 0.02848 Eigenvalues --- 0.02873 0.03039 0.03169 0.04331 0.04496 Eigenvalues --- 0.04771 0.05127 0.05162 0.05269 0.05471 Eigenvalues --- 0.05797 0.05854 0.06420 0.06525 0.06905 Eigenvalues --- 0.07240 0.07423 0.07703 0.08268 0.09095 Eigenvalues --- 0.09805 0.10057 0.10118 0.10445 0.10608 Eigenvalues --- 0.10668 0.11729 0.13484 0.14545 0.14872 Eigenvalues --- 0.15544 0.15988 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16013 0.16051 0.16096 Eigenvalues --- 0.16116 0.16502 0.16747 0.17128 0.18222 Eigenvalues --- 0.19395 0.19830 0.21595 0.22004 0.22912 Eigenvalues --- 0.23836 0.23913 0.24185 0.24701 0.24942 Eigenvalues --- 0.25027 0.25404 0.26914 0.28334 0.29339 Eigenvalues --- 0.30525 0.31087 0.31334 0.31532 0.31586 Eigenvalues --- 0.31681 0.31759 0.31814 0.31944 0.31959 Eigenvalues --- 0.31967 0.31994 0.32022 0.32056 0.32085 Eigenvalues --- 0.32986 0.33271 0.33359 0.33484 0.34542 Eigenvalues --- 0.35822 0.36555 0.36970 0.37670 0.40994 Eigenvalues --- 0.42294 0.43057 0.43173 0.43609 0.44897 Eigenvalues --- 0.46553 0.49862 0.50267 0.50533 0.53227 Eigenvalues --- 0.56076 0.56874 0.58712 0.59274 0.60096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.40463305D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21159 0.52641 -1.59480 0.71467 0.30556 RFO-DIIS coefs: -0.16343 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00939267 RMS(Int)= 0.00002828 Iteration 2 RMS(Cart)= 0.00004385 RMS(Int)= 0.00001089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69811 0.00000 -0.00024 0.00010 -0.00014 2.69796 R2 2.85353 0.00002 -0.00017 0.00016 -0.00000 2.85353 R3 2.87290 -0.00003 0.00010 -0.00007 0.00003 2.87293 R4 2.08316 -0.00003 -0.00010 -0.00001 -0.00010 2.08305 R5 2.71473 0.00004 0.00040 -0.00006 0.00034 2.71508 R6 2.74441 -0.00007 -0.00069 0.00001 -0.00067 2.74374 R7 2.84713 0.00002 0.00031 0.00007 0.00038 2.84751 R8 2.07556 -0.00001 -0.00006 -0.00001 -0.00007 2.07549 R9 2.69448 0.00007 0.00031 -0.00001 0.00030 2.69478 R10 2.86559 -0.00000 -0.00001 0.00002 0.00001 2.86560 R11 2.07576 -0.00005 -0.00007 -0.00004 -0.00011 2.07565 R12 2.93905 -0.00007 0.00016 -0.00022 -0.00006 2.93899 R13 2.08172 -0.00002 0.00002 -0.00005 -0.00003 2.08169 R14 2.66978 0.00007 -0.00044 0.00036 -0.00009 2.66970 R15 2.70297 0.00002 -0.00011 0.00010 -0.00002 2.70295 R16 2.63744 0.00005 -0.00014 0.00014 -0.00000 2.63744 R17 2.07502 -0.00004 -0.00003 -0.00004 -0.00007 2.07495 R18 2.72887 -0.00004 -0.00004 -0.00006 -0.00011 2.72876 R19 2.88508 -0.00003 -0.00018 0.00005 -0.00014 2.88494 R20 2.07277 -0.00002 -0.00005 -0.00001 -0.00006 2.07272 R21 2.67886 -0.00005 -0.00010 -0.00000 -0.00010 2.67876 R22 2.08339 -0.00001 0.00001 -0.00002 -0.00001 2.08338 R23 2.06739 -0.00003 -0.00007 0.00001 -0.00007 2.06733 R24 1.83767 -0.00001 -0.00006 0.00004 -0.00002 1.83765 R25 2.68809 0.00001 0.00009 -0.00004 0.00005 2.68814 R26 2.07224 -0.00002 -0.00006 -0.00001 -0.00007 2.07217 R27 2.07819 -0.00002 -0.00005 0.00000 -0.00005 2.07814 R28 2.06360 -0.00001 -0.00003 0.00000 -0.00003 2.06358 R29 1.83411 -0.00002 -0.00006 0.00001 -0.00005 1.83406 R30 2.63651 -0.00010 -0.00030 0.00009 -0.00021 2.63630 R31 2.65123 -0.00002 0.00022 -0.00018 0.00004 2.65127 R32 2.63899 0.00000 0.00013 -0.00008 0.00005 2.63904 R33 2.05606 -0.00002 -0.00004 -0.00001 -0.00005 2.05601 R34 2.64586 -0.00010 -0.00028 0.00007 -0.00021 2.64565 R35 2.04823 -0.00002 -0.00002 -0.00001 -0.00003 2.04820 R36 2.65309 -0.00003 0.00018 -0.00017 0.00001 2.65310 R37 2.57638 0.00002 0.00001 0.00005 0.00005 2.57644 R38 2.62193 -0.00005 -0.00029 0.00017 -0.00013 2.62180 R39 2.05134 -0.00002 -0.00001 -0.00001 -0.00002 2.05132 R40 2.05010 -0.00003 -0.00011 -0.00000 -0.00012 2.04999 R41 2.68166 -0.00001 0.00004 -0.00004 0.00000 2.68166 R42 2.07499 -0.00002 -0.00006 -0.00000 -0.00006 2.07493 R43 2.07501 -0.00002 -0.00004 0.00000 -0.00004 2.07497 R44 2.06252 -0.00001 -0.00003 0.00001 -0.00002 2.06250 A1 1.77169 0.00001 0.00050 -0.00011 0.00041 1.77210 A2 2.06525 -0.00001 0.00003 -0.00010 -0.00008 2.06517 A3 1.90660 0.00000 0.00019 -0.00007 0.00012 1.90672 A4 1.92862 -0.00001 -0.00065 0.00032 -0.00033 1.92829 A5 1.91268 -0.00001 0.00015 -0.00018 -0.00003 1.91265 A6 1.87485 0.00001 -0.00018 0.00012 -0.00007 1.87479 A7 1.83830 -0.00003 0.00027 -0.00011 0.00024 1.83855 A8 1.86561 0.00004 0.00023 0.00000 0.00029 1.86589 A9 1.93293 0.00000 0.00022 -0.00008 0.00012 1.93306 A10 1.91935 -0.00002 -0.00040 -0.00001 -0.00042 1.91893 A11 1.96870 -0.00004 -0.00040 0.00005 -0.00039 1.96831 A12 1.84221 0.00001 0.00014 0.00000 0.00013 1.84234 A13 1.93186 0.00001 0.00020 0.00004 0.00024 1.93211 A14 1.84545 -0.00000 -0.00047 0.00002 -0.00036 1.84509 A15 1.76679 -0.00002 -0.00014 -0.00016 -0.00027 1.76652 A16 1.89888 -0.00001 0.00052 -0.00033 0.00019 1.89906 A17 1.93208 -0.00000 -0.00004 0.00005 0.00002 1.93210 A18 2.04180 0.00003 0.00012 0.00003 0.00014 2.04194 A19 1.92282 -0.00000 -0.00025 0.00012 -0.00013 1.92269 A20 1.89746 -0.00000 -0.00019 0.00024 0.00005 1.89751 A21 1.84205 0.00001 -0.00011 0.00020 0.00009 1.84214 A22 1.90580 -0.00003 -0.00013 -0.00009 -0.00022 1.90558 A23 2.00574 0.00003 -0.00012 0.00021 0.00009 2.00583 A24 1.87052 0.00001 -0.00028 0.00023 -0.00004 1.87048 A25 1.89669 -0.00004 0.00008 -0.00028 -0.00021 1.89648 A26 1.93612 0.00001 0.00052 -0.00026 0.00027 1.93638 A27 1.95350 -0.00000 -0.00003 0.00014 0.00011 1.95361 A28 1.88455 0.00000 0.00005 -0.00004 0.00001 1.88456 A29 1.91872 0.00000 -0.00015 0.00002 -0.00012 1.91859 A30 1.95777 0.00002 0.00011 0.00001 0.00012 1.95789 A31 1.81373 -0.00002 -0.00014 0.00001 -0.00013 1.81360 A32 1.93563 -0.00001 0.00015 -0.00015 -0.00000 1.93563 A33 2.02394 0.00000 -0.00007 -0.00010 -0.00017 2.02377 A34 1.81913 0.00000 -0.00009 -0.00001 -0.00010 1.81903 A35 1.98148 -0.00003 -0.00004 -0.00002 -0.00006 1.98142 A36 1.93360 -0.00001 -0.00023 -0.00004 -0.00026 1.93334 A37 1.88953 0.00002 -0.00019 0.00032 0.00013 1.88966 A38 1.93332 -0.00001 -0.00005 -0.00001 -0.00006 1.93326 A39 1.90510 0.00002 0.00055 -0.00022 0.00033 1.90544 A40 1.93409 -0.00008 -0.00010 -0.00011 -0.00021 1.93388 A41 1.90840 0.00001 -0.00027 0.00020 -0.00007 1.90833 A42 1.91494 0.00000 -0.00004 -0.00005 -0.00009 1.91485 A43 1.96008 0.00004 0.00023 -0.00005 0.00018 1.96027 A44 1.86598 0.00003 0.00007 0.00004 0.00011 1.86609 A45 1.87885 -0.00000 0.00012 -0.00003 0.00008 1.87893 A46 1.88085 -0.00002 -0.00004 -0.00003 -0.00006 1.88079 A47 1.98832 0.00002 0.00009 -0.00003 0.00006 1.98838 A48 1.94897 0.00000 -0.00003 0.00003 0.00000 1.94898 A49 1.93462 0.00000 -0.00006 0.00004 -0.00002 1.93460 A50 1.85960 0.00001 0.00007 -0.00001 0.00006 1.85966 A51 1.90130 -0.00000 0.00003 -0.00002 0.00001 1.90131 A52 1.91295 -0.00001 -0.00002 -0.00001 -0.00003 1.91292 A53 1.90571 -0.00001 0.00001 -0.00003 -0.00002 1.90570 A54 1.86371 -0.00001 0.00006 -0.00002 0.00004 1.86375 A55 2.08228 -0.00000 -0.00022 -0.00012 -0.00033 2.08195 A56 2.13057 -0.00000 0.00015 0.00014 0.00029 2.13085 A57 2.06972 0.00000 0.00005 -0.00001 0.00004 2.06976 A58 2.11987 -0.00001 -0.00003 -0.00002 -0.00005 2.11982 A59 2.08742 0.00002 0.00015 0.00004 0.00018 2.08761 A60 2.07589 -0.00001 -0.00012 -0.00002 -0.00013 2.07576 A61 2.08308 0.00002 0.00004 0.00003 0.00008 2.08316 A62 2.08614 -0.00003 -0.00016 -0.00005 -0.00021 2.08593 A63 2.11394 0.00001 0.00012 0.00001 0.00013 2.11407 A64 2.08819 -0.00001 -0.00005 -0.00002 -0.00007 2.08812 A65 2.17628 0.00002 0.00017 -0.00006 0.00012 2.17640 A66 2.01869 -0.00001 -0.00013 0.00008 -0.00005 2.01864 A67 2.09884 0.00001 0.00006 0.00000 0.00006 2.09890 A68 2.06734 0.00000 -0.00031 0.00019 -0.00012 2.06722 A69 2.11699 -0.00001 0.00025 -0.00019 0.00006 2.11705 A70 2.10660 -0.00001 -0.00008 0.00002 -0.00006 2.10654 A71 2.08506 -0.00001 -0.00043 0.00013 -0.00030 2.08476 A72 2.09128 0.00002 0.00050 -0.00014 0.00036 2.09164 A73 2.06552 -0.00000 -0.00009 0.00002 -0.00007 2.06545 A74 1.94716 0.00001 0.00001 0.00002 0.00004 1.94719 A75 1.94723 0.00000 -0.00001 0.00002 0.00001 1.94724 A76 1.84810 0.00001 -0.00000 0.00002 0.00002 1.84812 A77 1.90547 0.00000 0.00004 -0.00002 0.00003 1.90550 A78 1.90742 -0.00001 -0.00001 -0.00004 -0.00005 1.90737 A79 1.90722 -0.00001 -0.00004 -0.00001 -0.00005 1.90717 D1 0.63919 0.00001 -0.00291 0.00044 -0.00244 0.63674 D2 2.75198 0.00001 -0.00333 0.00071 -0.00260 2.74937 D3 -1.37993 0.00001 -0.00339 0.00073 -0.00265 -1.38259 D4 -0.76472 0.00000 0.00051 -0.00036 0.00014 -0.76458 D5 -2.92543 -0.00002 0.00021 -0.00016 0.00004 -2.92539 D6 1.27375 -0.00001 0.00013 -0.00028 -0.00015 1.27360 D7 -2.97053 0.00001 0.00050 -0.00034 0.00016 -2.97037 D8 1.15195 -0.00001 0.00020 -0.00014 0.00006 1.15201 D9 -0.93206 -0.00000 0.00013 -0.00026 -0.00013 -0.93219 D10 1.24993 0.00001 0.00103 -0.00056 0.00046 1.25039 D11 -0.91078 -0.00001 0.00073 -0.00036 0.00036 -0.91042 D12 -2.99479 -0.00000 0.00065 -0.00049 0.00017 -2.99462 D13 -3.11008 -0.00000 -0.00070 -0.00010 -0.00082 -3.11090 D14 1.12091 -0.00001 -0.00040 -0.00047 -0.00088 1.12003 D15 -1.02996 -0.00001 -0.00093 -0.00013 -0.00107 -1.03103 D16 -1.07966 0.00000 -0.00053 -0.00006 -0.00060 -1.08026 D17 -3.13185 -0.00001 -0.00023 -0.00043 -0.00066 -3.13251 D18 1.00046 -0.00001 -0.00075 -0.00010 -0.00085 0.99961 D19 1.00606 -0.00001 -0.00083 -0.00003 -0.00086 1.00520 D20 -1.04613 -0.00002 -0.00053 -0.00040 -0.00093 -1.04706 D21 3.08618 -0.00002 -0.00106 -0.00007 -0.00112 3.08506 D22 -0.28298 -0.00002 0.00422 -0.00035 0.00386 -0.27912 D23 -2.43384 0.00001 0.00444 -0.00036 0.00407 -2.42978 D24 1.70857 0.00001 0.00431 -0.00035 0.00396 1.71253 D25 -0.21612 0.00002 -0.00382 0.00008 -0.00375 -0.21987 D26 1.91240 0.00002 -0.00364 0.00001 -0.00364 1.90876 D27 -2.25929 0.00002 -0.00354 0.00009 -0.00347 -2.26276 D28 -2.64507 0.00000 -0.01225 0.00004 -0.01219 -2.65725 D29 0.53482 -0.00000 -0.01173 -0.00046 -0.01217 0.52265 D30 1.54802 -0.00002 -0.01243 0.00007 -0.01238 1.53563 D31 -1.55528 -0.00002 -0.01191 -0.00044 -0.01237 -1.56765 D32 -0.51159 -0.00002 -0.01247 0.00000 -0.01247 -0.52405 D33 2.66830 -0.00002 -0.01195 -0.00050 -0.01245 2.65585 D34 0.59497 -0.00002 0.00196 0.00016 0.00213 0.59710 D35 2.65479 -0.00002 0.00256 -0.00033 0.00225 2.65703 D36 -1.45028 -0.00001 0.00218 0.00013 0.00231 -1.44797 D37 -1.01420 -0.00000 0.00020 0.00021 0.00041 -1.01379 D38 0.99149 0.00001 -0.00024 0.00054 0.00031 0.99180 D39 -3.10357 0.00002 0.00025 0.00030 0.00055 -3.10302 D40 -3.00109 0.00001 -0.00006 0.00062 0.00054 -3.00055 D41 -0.99540 0.00001 -0.00050 0.00096 0.00044 -0.99496 D42 1.19273 0.00003 -0.00001 0.00071 0.00069 1.19342 D43 1.09127 -0.00001 0.00035 0.00022 0.00057 1.09184 D44 3.09696 -0.00000 -0.00009 0.00056 0.00047 3.09743 D45 -0.99810 0.00001 0.00041 0.00031 0.00072 -0.99738 D46 0.95112 0.00000 -0.00063 0.00008 -0.00055 0.95057 D47 -1.21203 -0.00002 -0.00078 -0.00001 -0.00078 -1.21281 D48 2.95738 -0.00002 -0.00090 0.00018 -0.00071 2.95666 D49 -1.07875 0.00002 -0.00029 -0.00003 -0.00032 -1.07907 D50 3.04129 -0.00000 -0.00044 -0.00011 -0.00056 3.04073 D51 0.92751 0.00000 -0.00057 0.00008 -0.00049 0.92702 D52 3.11104 0.00003 -0.00080 0.00030 -0.00050 3.11054 D53 0.94790 0.00000 -0.00095 0.00021 -0.00074 0.94716 D54 -1.16588 0.00001 -0.00107 0.00040 -0.00067 -1.16655 D55 -0.97934 -0.00002 -0.00252 -0.00070 -0.00323 -0.98257 D56 -3.03815 -0.00003 -0.00236 -0.00090 -0.00326 -3.04141 D57 1.19292 -0.00002 -0.00237 -0.00086 -0.00323 1.18969 D58 -1.03201 -0.00000 -0.00014 0.00012 -0.00002 -1.03203 D59 1.08951 0.00001 -0.00002 0.00018 0.00016 1.08968 D60 -3.10166 0.00000 0.00013 0.00002 0.00015 -3.10151 D61 -2.90837 -0.00000 -0.00016 0.00010 -0.00006 -2.90843 D62 1.21425 -0.00001 -0.00023 -0.00006 -0.00029 1.21396 D63 -0.80515 0.00000 -0.00022 0.00002 -0.00020 -0.80535 D64 1.04028 0.00000 0.00087 -0.00023 0.00064 1.04093 D65 -3.12831 -0.00002 0.00069 -0.00011 0.00058 -3.12773 D66 -1.04003 0.00001 0.00122 -0.00018 0.00104 -1.03899 D67 -1.20634 0.00000 -0.00007 0.00031 0.00023 -1.20610 D68 0.96342 0.00000 -0.00003 0.00031 0.00027 0.96369 D69 3.02031 0.00001 -0.00008 0.00035 0.00028 3.02059 D70 3.06600 -0.00000 0.00018 0.00013 0.00031 3.06631 D71 -1.04743 0.00000 0.00021 0.00013 0.00034 -1.04709 D72 1.00946 0.00001 0.00017 0.00018 0.00035 1.00981 D73 0.96008 -0.00002 0.00002 0.00008 0.00010 0.96018 D74 3.12983 -0.00002 0.00006 0.00008 0.00014 3.12997 D75 -1.09646 -0.00001 0.00002 0.00012 0.00015 -1.09632 D76 0.94854 -0.00002 -0.00303 0.00040 -0.00263 0.94591 D77 -1.19147 -0.00001 -0.00277 0.00026 -0.00252 -1.19399 D78 3.03471 -0.00005 -0.00309 0.00030 -0.00279 3.03192 D79 -1.07786 0.00000 0.00000 -0.00000 0.00000 -1.07785 D80 1.04558 0.00000 -0.00002 0.00002 -0.00000 1.04558 D81 3.11708 0.00000 0.00000 -0.00000 0.00000 3.11708 D82 -3.09272 -0.00000 0.00076 -0.00056 0.00020 -3.09252 D83 0.04541 -0.00000 0.00072 -0.00059 0.00013 0.04554 D84 0.01192 -0.00000 0.00026 -0.00007 0.00019 0.01211 D85 -3.13314 -0.00000 0.00022 -0.00010 0.00012 -3.13302 D86 3.09534 0.00000 -0.00066 0.00056 -0.00010 3.09525 D87 -0.07011 0.00001 -0.00099 0.00099 -0.00001 -0.07012 D88 -0.00822 0.00000 -0.00013 0.00006 -0.00007 -0.00829 D89 3.10951 0.00001 -0.00047 0.00049 0.00002 3.10953 D90 -0.00615 -0.00000 -0.00010 0.00000 -0.00010 -0.00625 D91 -3.14099 -0.00000 -0.00008 0.00000 -0.00008 -3.14107 D92 3.13888 -0.00000 -0.00006 0.00004 -0.00002 3.13886 D93 0.00404 -0.00000 -0.00004 0.00004 -0.00000 0.00404 D94 -0.00343 -0.00000 -0.00018 0.00007 -0.00012 -0.00355 D95 -3.13733 -0.00000 -0.00008 0.00002 -0.00006 -3.13739 D96 3.13130 -0.00000 -0.00021 0.00007 -0.00014 3.13116 D97 -0.00260 -0.00000 -0.00010 0.00002 -0.00008 -0.00268 D98 0.00702 0.00000 0.00031 -0.00007 0.00024 0.00726 D99 -3.12845 -0.00000 0.00019 -0.00013 0.00006 -3.12839 D100 -3.14159 0.00000 0.00021 -0.00003 0.00019 -3.14140 D101 0.00613 -0.00000 0.00009 -0.00008 0.00001 0.00614 D102 -0.00242 -0.00001 -0.00033 -0.00037 -0.00069 -0.00311 D103 -3.13660 -0.00001 -0.00022 -0.00041 -0.00063 -3.13723 D104 -0.00112 -0.00000 -0.00015 0.00000 -0.00015 -0.00126 D105 -3.11877 -0.00001 0.00020 -0.00043 -0.00023 -3.11899 D106 3.13417 0.00000 -0.00003 0.00006 0.00004 3.13421 D107 0.01652 -0.00001 0.00033 -0.00037 -0.00004 0.01648 D108 -1.06731 0.00001 0.00041 0.00037 0.00078 -1.06654 D109 1.06916 0.00002 0.00047 0.00038 0.00085 1.07001 D110 -3.14077 0.00001 0.00042 0.00039 0.00080 -3.13996 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.037644 0.001800 NO RMS Displacement 0.009398 0.001200 NO Predicted change in Energy=-6.573600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118866 0.061704 0.027726 2 8 0 -0.137738 0.152125 1.452436 3 6 0 1.242671 0.181780 1.849751 4 8 0 2.019893 -0.271602 0.710251 5 6 0 1.077423 -0.830553 -0.202352 6 6 0 1.439283 -0.793178 -1.674481 7 6 0 0.164430 -1.266323 -2.429248 8 8 0 -0.984787 -0.492262 -2.074286 9 6 0 -1.344217 -0.499468 -0.675754 10 6 0 -2.594754 0.358096 -0.498585 11 8 0 -3.053353 0.308684 0.841811 12 1 0 -2.311156 0.557784 1.418645 13 1 0 -2.381474 1.387607 -0.830362 14 1 0 -3.401705 -0.032148 -1.125752 15 1 0 -1.555803 -1.519940 -0.333827 16 8 0 -0.013358 -2.625123 -2.164764 17 6 0 -0.957339 -3.260347 -3.018522 18 1 0 -1.957794 -2.824457 -2.911250 19 1 0 -0.646167 -3.185038 -4.070591 20 1 0 -0.982717 -4.312172 -2.726158 21 1 0 0.279840 -1.088737 -3.506643 22 1 0 1.626640 0.249995 -1.974770 23 8 0 2.518604 -1.626624 -2.043637 24 1 0 3.273807 -1.368281 -1.491479 25 1 0 0.848052 -1.867478 0.078055 26 6 0 1.462842 -0.661717 3.078813 27 6 0 2.505323 -0.341206 3.948718 28 6 0 2.786492 -1.125495 5.069480 29 6 0 2.001287 -2.254566 5.331580 30 6 0 0.942357 -2.579375 4.468865 31 6 0 0.679432 -1.791794 3.357352 32 1 0 -0.153458 -2.036844 2.706931 33 1 0 0.338330 -3.451876 4.697394 34 8 0 2.175602 -3.091641 6.393538 35 6 0 3.226738 -2.813240 7.305335 36 1 0 4.207085 -2.840307 6.811570 37 1 0 3.093377 -1.836585 7.789095 38 1 0 3.182238 -3.598928 8.061599 39 1 0 3.603761 -0.847017 5.724672 40 1 0 3.118292 0.536122 3.753032 41 1 0 1.558948 1.218269 2.028434 42 1 0 0.077364 1.059728 -0.397148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427701 0.000000 3 C 2.277713 1.436756 0.000000 4 O 2.269631 2.320722 1.451926 0.000000 5 C 1.510022 2.276092 2.294178 1.426016 0.000000 6 C 2.460927 3.627423 3.661886 2.509202 1.516412 7 C 2.807246 4.143762 4.644291 3.780035 2.445918 8 O 2.339905 3.683815 4.562233 4.102492 2.805582 9 C 1.520290 2.531671 3.678895 3.645569 2.489592 10 C 2.548504 3.144174 4.502399 4.811732 3.871114 11 O 3.055314 2.982983 4.414507 5.108020 4.410379 12 H 2.643272 2.211209 3.599572 4.466283 4.004694 13 H 2.759299 3.431025 4.665990 4.949596 4.156754 14 H 3.480855 4.163471 5.519929 5.729047 4.642490 15 H 2.167281 2.827976 3.936411 3.928620 2.725146 16 O 3.469465 4.562095 5.056941 4.235432 2.874256 17 C 4.584614 5.683852 6.355184 5.630298 4.239690 18 H 4.511004 5.586984 6.476694 5.954354 4.530598 19 H 5.255053 6.472942 7.067788 6.201003 4.845373 20 H 5.240315 6.172891 6.788733 6.095144 4.768169 21 H 3.738214 5.128993 5.588579 4.634403 3.408979 22 H 2.663125 3.855950 3.844353 2.763340 2.147252 23 O 3.754630 4.737365 4.478482 3.109453 2.470033 24 H 3.982847 4.755724 4.206188 2.760910 2.602903 25 H 2.158520 2.634293 2.737533 2.078390 1.098386 26 C 3.512018 2.422663 1.506836 2.464261 3.308035 27 C 4.735280 3.668864 2.504688 3.275386 4.416983 28 C 5.938841 4.823530 3.802499 4.507736 5.549785 29 C 6.163685 5.041363 4.316759 5.028834 5.788414 30 C 5.274960 4.210290 3.817581 4.540273 4.989678 31 C 3.893474 2.841706 2.546584 3.333911 3.708621 32 H 3.403416 2.523012 2.757939 3.438934 3.381439 33 H 5.861746 4.872906 4.704291 5.370205 5.605809 34 O 7.465369 6.347287 5.677292 6.346386 7.058632 35 C 8.510110 7.373569 6.532232 7.170184 8.057044 36 H 8.553132 7.520137 6.522301 6.971955 7.939080 37 H 8.611670 7.385684 6.540239 7.328818 8.302975 38 H 9.425530 8.292989 7.526136 8.152574 8.965881 39 H 6.865779 5.766203 4.652760 5.290006 6.443001 40 H 4.958041 4.005237 2.695550 3.334279 4.655965 41 H 2.855790 2.084989 1.098302 2.042006 3.066911 42 H 1.102305 2.071466 2.679046 2.602343 2.147377 6 7 8 9 10 6 C 0.000000 7 C 1.555246 0.000000 8 O 2.475179 1.430338 0.000000 9 C 2.971800 2.436970 1.443999 0.000000 10 C 4.356790 3.738889 2.407891 1.526646 0.000000 11 O 5.265891 4.851247 3.663892 2.424306 1.417539 12 H 5.045624 4.925664 3.881034 2.537570 1.948352 13 H 4.479570 4.010163 2.651791 2.158902 1.102478 14 H 4.931069 3.992444 2.636839 2.157347 1.093984 15 H 3.360964 2.722923 2.100329 1.096835 2.152576 16 O 2.388843 1.395671 2.345412 2.916633 4.282448 17 C 3.692854 2.362571 2.924830 3.641523 4.703652 18 H 4.146785 2.676554 2.662026 3.283214 4.044171 19 H 3.976361 2.651894 3.369116 4.384573 5.395370 20 H 4.399481 3.268225 3.875133 4.344140 5.419608 21 H 2.188260 1.098015 2.001676 3.316433 4.405114 22 H 1.101583 2.154954 2.716689 3.327932 4.473363 23 O 1.412743 2.412602 3.682589 4.250055 5.698485 24 H 1.931246 3.249313 4.386650 4.769318 6.197276 25 H 2.138939 2.667451 3.143738 2.691788 4.139880 26 C 4.755170 5.691235 5.707367 4.690702 5.504714 27 C 5.741174 6.856680 6.962776 6.019115 6.802816 28 C 6.885231 7.945184 8.102896 7.103688 7.884300 29 C 7.178885 8.036237 8.177359 7.096536 7.870223 30 C 6.417019 7.064930 7.133215 6.001795 6.768711 31 C 5.185938 5.833188 5.827615 4.693741 5.496414 32 H 4.824966 5.203373 5.092827 3.901794 4.687323 33 H 6.991535 7.456266 7.507703 6.357547 7.079341 34 O 8.421284 9.231368 9.404727 8.311642 9.064124 35 C 9.376179 10.321472 10.540455 9.483932 10.239546 36 H 9.157758 10.208487 10.555913 9.610229 10.484902 37 H 9.663540 10.645115 10.757552 9.650586 10.288688 38 H 10.281117 11.162709 11.390858 10.316821 11.059314 39 H 7.709431 8.859527 9.055627 8.097452 8.865823 40 H 5.834724 7.084821 7.200727 6.371858 7.123681 41 H 4.215663 5.290444 5.121408 4.323381 4.937506 42 H 2.630525 3.089907 2.519847 2.128287 2.764559 11 12 13 14 15 11 O 0.000000 12 H 0.972443 0.000000 13 H 2.100395 2.398246 0.000000 14 H 2.027022 2.830420 1.773085 0.000000 15 H 2.639820 2.821109 3.063023 2.499605 0.000000 16 O 5.185392 5.315223 4.846712 4.391352 2.636835 17 C 5.659808 6.008277 5.331012 4.469762 3.254959 18 H 5.010219 5.505671 4.717106 3.615228 2.916585 19 H 6.490943 6.849279 5.866810 5.119159 4.190870 20 H 6.194372 6.531509 6.167499 5.170243 3.721321 21 H 5.654380 5.803685 4.514129 4.509856 3.690837 22 H 5.462500 5.207326 4.320742 5.107318 3.994159 23 O 6.566425 6.331320 5.879489 6.199591 4.419912 24 H 6.949058 6.585618 6.325678 6.817733 4.968732 25 H 4.532104 4.202341 4.674467 4.783098 2.463524 26 C 5.132434 4.299582 5.853217 6.460538 4.636258 27 C 6.401101 5.514337 7.050474 7.793506 6.018501 28 C 7.350771 6.492152 8.236000 8.824403 6.943115 29 C 7.230329 6.466647 8.393065 8.707962 6.729740 30 C 6.120630 5.452610 7.407200 7.527216 5.516254 31 C 4.967257 4.268807 6.083970 6.312706 4.323770 32 H 4.170080 3.612124 5.404014 5.409194 3.388211 33 H 6.364813 5.817846 7.834157 7.719549 5.712557 34 O 8.350201 7.628818 9.644446 9.849192 7.851820 35 C 9.537458 8.757008 10.737259 11.079439 9.105061 36 H 9.913028 9.116914 10.939995 11.348151 9.274209 37 H 9.520989 8.690490 10.708149 11.176610 9.364669 38 H 10.309091 9.569977 11.614103 11.852327 9.861765 39 H 8.336375 7.449938 9.153418 9.832034 7.986197 40 H 6.827601 5.910054 7.209713 8.163077 6.540411 41 H 4.848581 3.973134 4.871172 6.010035 4.772813 42 H 3.449706 3.042052 2.518147 3.718465 3.053839 16 17 18 19 20 16 O 0.000000 17 C 1.422502 0.000000 18 H 2.092321 1.096547 0.000000 19 H 2.084737 1.099704 1.787304 0.000000 20 H 2.025081 1.091997 1.788387 1.786393 0.000000 21 H 2.060846 2.546519 2.893825 2.360085 3.548766 22 H 3.315418 4.482060 4.814293 4.621425 5.309114 23 O 2.724427 3.962528 4.714413 4.068534 4.465114 24 H 3.583074 4.879997 5.613007 5.031762 5.320613 25 H 2.519185 3.845557 4.210050 4.602165 4.146306 26 C 5.790443 7.056037 7.229042 7.869501 7.280403 27 C 6.995333 8.309864 8.552491 9.073510 8.514045 28 C 7.900780 9.164586 9.438578 9.978265 9.226799 29 C 7.771182 8.915675 9.162059 9.812014 8.835449 30 C 6.702277 7.754582 7.933286 8.707040 7.647016 31 C 5.627447 6.744438 6.878715 7.672854 6.791475 32 H 4.909085 5.909653 5.953144 6.891729 5.948382 33 H 6.920724 7.826290 7.972283 8.827118 7.589097 34 O 8.846114 9.921223 10.185059 10.838317 9.727977 35 C 10.010814 11.148473 11.456793 12.022867 10.981674 36 H 9.921342 11.112085 11.512567 11.920333 10.957586 37 H 10.457194 11.629274 11.873820 12.508185 11.546152 38 H 10.758189 11.832997 12.141793 12.728630 11.585822 39 H 8.859369 10.152401 10.460416 10.930481 10.220548 40 H 7.404121 8.768004 9.026228 9.446018 9.072162 41 H 5.901417 7.201490 7.287769 7.838989 7.723469 42 H 4.087888 5.158029 5.054648 5.660011 5.950241 21 22 23 24 25 21 H 0.000000 22 H 2.439817 0.000000 23 O 2.727961 2.078952 0.000000 24 H 3.619789 2.359141 0.970543 0.000000 25 H 3.712057 3.050243 2.711150 2.932052 0.000000 26 C 6.704481 5.137776 5.318381 4.966527 3.291865 27 C 7.816263 6.017417 6.128686 5.589382 4.478625 28 C 8.935017 7.270398 7.135778 6.583510 5.405775 29 C 9.079467 7.732783 7.419957 6.997067 5.392523 30 C 8.140618 7.070644 6.767937 6.513686 4.449146 31 C 6.911468 5.787713 5.707934 5.515551 3.284501 32 H 6.300409 5.506061 5.465903 5.460748 2.818278 33 H 8.537802 7.738305 7.316190 7.159647 4.910033 34 O 10.277117 9.027540 8.570289 8.145521 6.568584 35 C 11.338297 9.902730 9.450545 8.914822 7.667215 36 H 11.178407 9.664804 9.096081 8.484014 7.587472 37 H 11.664861 10.091491 9.851755 9.294134 8.031350 38 H 12.188076 10.861067 10.317276 9.810477 8.496076 39 H 9.814482 8.024578 7.882384 7.242473 6.365497 40 H 7.962403 5.925758 6.215985 5.581741 4.943353 41 H 6.131514 4.119196 5.059261 4.692629 3.719030 42 H 3.784952 2.354743 3.985859 4.160533 3.064036 26 27 28 29 30 26 C 0.000000 27 C 1.395072 0.000000 28 C 2.435137 1.396522 0.000000 29 C 2.811058 2.413982 1.400016 0.000000 30 C 2.424987 2.778996 2.423910 1.403962 0.000000 31 C 1.402993 2.405784 2.795538 2.420544 1.387399 32 H 2.154460 3.389150 3.880141 3.402809 2.144659 33 H 3.416039 3.864278 3.397645 2.145033 1.085510 34 O 4.171326 3.694693 2.447866 1.363391 2.342579 35 C 5.060027 4.230635 2.835727 2.389468 3.649473 36 H 5.119629 4.163824 2.827286 2.720112 4.026761 37 H 5.121106 4.162988 2.827744 2.721535 4.025240 38 H 6.034209 5.290251 3.902212 3.264193 4.354801 39 H 3.408583 2.148587 1.083862 2.168788 3.414848 40 H 2.151720 1.087992 2.145716 3.395210 3.866966 41 H 2.155662 2.648598 4.030887 4.813213 4.556094 42 H 4.118886 5.171474 6.480632 6.892339 6.137537 31 32 33 34 35 31 C 0.000000 32 H 1.084805 0.000000 33 H 2.160541 2.491207 0.000000 34 O 3.625818 4.486445 2.526310 0.000000 35 C 4.808190 5.759673 3.943617 1.419073 0.000000 36 H 5.047310 6.042181 4.450958 2.089220 1.098005 37 H 5.046730 6.034106 4.445005 2.089272 1.098027 38 H 5.626696 6.499187 4.407642 2.013227 1.091430 39 H 3.879240 4.963783 4.301584 2.743238 2.550818 40 H 3.394670 4.291716 4.952184 4.584931 4.883527 41 H 3.405884 3.740114 5.515751 6.165202 6.846917 42 H 4.752886 4.390597 6.810068 8.231032 9.178599 36 37 38 39 40 36 H 0.000000 37 H 1.789792 0.000000 38 H 1.785605 1.785499 0.000000 39 H 2.349159 2.345545 3.634820 0.000000 40 H 4.684058 4.681898 5.972141 2.456851 0.000000 41 H 6.809042 6.698644 7.889203 4.702004 2.423039 42 H 9.177717 9.192363 10.143654 7.317638 5.171595 41 42 41 H 0.000000 42 H 2.846695 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 -1.531209 0.718579 -0.814527 2 8 0 -0.231360 1.308480 -0.787329 3 6 0 0.633585 0.351727 -1.420386 4 8 0 -0.085173 -0.909337 -1.454913 5 6 0 -1.206106 -0.738848 -0.590064 6 6 0 -2.440137 -1.567054 -0.891307 7 6 0 -3.545754 -1.029368 0.061213 8 8 0 -3.724588 0.383520 -0.071576 9 6 0 -2.561222 1.195750 0.196742 10 6 0 -2.950903 2.661712 0.024265 11 8 0 -1.872381 3.513554 0.371501 12 1 0 -1.098598 3.240164 -0.150191 13 1 0 -3.299757 2.827706 -1.008307 14 1 0 -3.778338 2.905225 0.697209 15 1 0 -2.203419 1.036254 1.221235 16 8 0 -3.208001 -1.397512 1.364399 17 6 0 -4.266224 -1.238062 2.301551 18 1 0 -4.580795 -0.190744 2.382709 19 1 0 -5.134696 -1.850691 2.019079 20 1 0 -3.883013 -1.581183 3.264813 21 1 0 -4.520573 -1.446781 -0.223623 22 1 0 -2.770874 -1.362100 -1.921885 23 8 0 -2.292902 -2.955322 -0.674798 24 1 0 -1.538285 -3.244344 -1.212359 25 1 0 -0.909726 -0.914384 0.452912 26 6 0 1.947747 0.254327 -0.689602 27 6 0 3.093189 -0.120518 -1.392226 28 6 0 4.322491 -0.281311 -0.749391 29 6 0 4.410890 -0.054596 0.629315 30 6 0 3.266624 0.334344 1.343800 31 6 0 2.052113 0.485295 0.690307 32 1 0 1.176907 0.806448 1.244995 33 1 0 3.359960 0.517053 2.409744 34 8 0 5.553169 -0.174558 1.363919 35 6 0 6.745373 -0.559668 0.697505 36 1 0 6.647854 -1.551581 0.236837 37 1 0 7.030828 0.169166 -0.072547 38 1 0 7.519635 -0.593694 1.465998 39 1 0 5.192558 -0.572973 -1.326170 40 1 0 3.032903 -0.295995 -2.464280 41 1 0 0.793245 0.628666 -2.471139 42 1 0 -1.968667 0.849337 -1.817825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5023250 0.1358012 0.1256328 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 1928.9846467214 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= 4.22D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513769/Gau-27685.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000919 -0.000112 -0.000225 Ang= 0.11 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) = -1110.12401134 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000036190 0.000007346 -0.000071125 2 8 0.000004378 -0.000027165 0.000034502 3 6 0.000002752 0.000039701 -0.000020455 4 8 0.000003526 0.000008167 0.000033306 5 6 0.000042764 -0.000043111 0.000003094 6 6 -0.000143944 0.000068225 0.000017734 7 6 0.000076688 0.000035075 -0.000009255 8 8 -0.000013259 -0.000007354 0.000016820 9 6 -0.000009247 0.000034569 -0.000028894 10 6 -0.000010627 0.000003218 0.000021440 11 8 -0.000005070 0.000004277 -0.000008157 12 1 0.000011529 0.000001170 0.000010256 13 1 -0.000013654 -0.000001336 0.000003081 14 1 0.000004915 -0.000001000 -0.000004149 15 1 -0.000002847 0.000001991 -0.000003144 16 8 -0.000008501 -0.000040465 0.000002047 17 6 0.000003048 0.000012274 0.000008221 18 1 0.000002181 -0.000002516 -0.000002300 19 1 -0.000003177 -0.000002504 0.000000919 20 1 -0.000000283 0.000000084 -0.000000316 21 1 -0.000005291 -0.000006171 0.000009454 22 1 0.000022594 -0.000007352 0.000020247 23 8 0.000044943 -0.000079168 -0.000028430 24 1 0.000009486 0.000021111 -0.000018210 25 1 0.000006976 0.000010068 0.000008454 26 6 -0.000033491 -0.000080328 0.000010270 27 6 0.000018976 0.000005153 0.000009928 28 6 -0.000009367 0.000005564 -0.000009126 29 6 -0.000033599 -0.000017850 -0.000059453 30 6 0.000060996 -0.000015960 0.000082706 31 6 -0.000002800 0.000088615 -0.000030698 32 1 0.000016953 -0.000018012 -0.000005749 33 1 -0.000007189 0.000007368 -0.000013370 34 8 -0.000006492 0.000015772 0.000037476 35 6 -0.000000719 -0.000007782 -0.000020978 36 1 -0.000002353 0.000003644 0.000002616 37 1 0.000000201 -0.000003418 0.000004164 38 1 0.000005429 -0.000002017 -0.000000477 39 1 -0.000000923 0.000003769 -0.000005816 40 1 0.000003877 -0.000008916 0.000002570 41 1 -0.000013341 0.000000579 -0.000005616 42 1 0.000020155 -0.000005319 0.000006413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143944 RMS 0.000028490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087812 RMS 0.000012523 Search for a local minimum. Step number 16 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 8 9 10 11 12 13 14 15 16 DE= -1.04D-06 DEPred=-6.57D-07 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.4270D+00 9.9928D-02 Trust test= 1.58D+00 RLast= 3.33D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00373 0.00492 0.00621 0.00694 Eigenvalues --- 0.01137 0.01329 0.01368 0.01433 0.01469 Eigenvalues --- 0.01640 0.01907 0.01977 0.02648 0.02794 Eigenvalues --- 0.02810 0.02825 0.02838 0.02844 0.02847 Eigenvalues --- 0.02870 0.03036 0.03221 0.04320 0.04530 Eigenvalues --- 0.04801 0.05117 0.05161 0.05300 0.05472 Eigenvalues --- 0.05843 0.05885 0.06416 0.06525 0.06909 Eigenvalues --- 0.07238 0.07474 0.07717 0.08268 0.09098 Eigenvalues --- 0.09804 0.10046 0.10117 0.10285 0.10606 Eigenvalues --- 0.10668 0.11713 0.13506 0.14658 0.14944 Eigenvalues --- 0.15716 0.15970 0.15991 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16013 0.16041 0.16062 Eigenvalues --- 0.16120 0.16499 0.16830 0.17065 0.18127 Eigenvalues --- 0.19386 0.19885 0.21749 0.22003 0.22869 Eigenvalues --- 0.23715 0.23850 0.24113 0.24831 0.25020 Eigenvalues --- 0.25126 0.25444 0.26726 0.28533 0.29337 Eigenvalues --- 0.30464 0.31067 0.31373 0.31534 0.31586 Eigenvalues --- 0.31693 0.31760 0.31810 0.31945 0.31959 Eigenvalues --- 0.31970 0.31995 0.32022 0.32056 0.32085 Eigenvalues --- 0.32938 0.33270 0.33354 0.33481 0.34076 Eigenvalues --- 0.36081 0.36723 0.36853 0.37628 0.41430 Eigenvalues --- 0.42290 0.43119 0.43193 0.43649 0.44588 Eigenvalues --- 0.46824 0.49847 0.50299 0.50475 0.54681 Eigenvalues --- 0.56135 0.56610 0.59037 0.59372 0.59450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.14611247D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91135 0.20594 0.08732 -0.62264 0.41804 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00148749 RMS(Int)= 0.00001103 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69796 0.00003 -0.00007 0.00004 -0.00003 2.69793 R2 2.85353 0.00002 -0.00003 0.00009 0.00006 2.85359 R3 2.87293 -0.00000 -0.00000 -0.00002 -0.00002 2.87291 R4 2.08305 -0.00000 -0.00003 0.00001 -0.00002 2.08304 R5 2.71508 -0.00000 0.00000 0.00002 0.00003 2.71510 R6 2.74374 -0.00001 -0.00007 -0.00007 -0.00013 2.74361 R7 2.84751 0.00002 -0.00004 0.00006 0.00002 2.84753 R8 2.07549 -0.00000 0.00002 -0.00000 0.00002 2.07551 R9 2.69478 0.00002 0.00014 -0.00000 0.00014 2.69492 R10 2.86560 -0.00000 0.00001 0.00001 0.00003 2.86563 R11 2.07565 -0.00001 -0.00004 -0.00001 -0.00005 2.07560 R12 2.93899 -0.00004 -0.00001 -0.00011 -0.00012 2.93887 R13 2.08169 -0.00001 0.00001 -0.00003 -0.00003 2.08166 R14 2.66970 0.00009 -0.00011 0.00020 0.00009 2.66979 R15 2.70295 0.00003 -0.00000 0.00003 0.00001 2.70296 R16 2.63744 0.00003 -0.00002 0.00006 0.00003 2.63747 R17 2.07495 -0.00001 -0.00002 -0.00001 -0.00003 2.07492 R18 2.72876 -0.00002 -0.00004 -0.00002 -0.00006 2.72870 R19 2.88494 0.00002 -0.00006 0.00006 -0.00001 2.88493 R20 2.07272 -0.00000 -0.00003 0.00001 -0.00002 2.07270 R21 2.67876 -0.00000 -0.00005 0.00001 -0.00004 2.67872 R22 2.08338 -0.00001 -0.00000 -0.00000 -0.00000 2.08338 R23 2.06733 -0.00000 -0.00003 0.00001 -0.00002 2.06731 R24 1.83765 0.00001 -0.00002 0.00002 0.00000 1.83766 R25 2.68814 -0.00001 0.00003 -0.00003 -0.00000 2.68814 R26 2.07217 -0.00000 -0.00003 0.00001 -0.00002 2.07215 R27 2.07814 -0.00000 -0.00002 0.00001 -0.00001 2.07813 R28 2.06358 -0.00000 -0.00001 0.00000 -0.00001 2.06357 R29 1.83406 0.00000 -0.00002 0.00001 -0.00002 1.83404 R30 2.63630 0.00001 -0.00017 0.00007 -0.00011 2.63620 R31 2.65127 -0.00005 0.00011 -0.00011 -0.00001 2.65127 R32 2.63904 -0.00002 0.00008 -0.00005 0.00003 2.63908 R33 2.05601 -0.00001 -0.00002 -0.00000 -0.00003 2.05598 R34 2.64565 -0.00000 -0.00015 0.00005 -0.00010 2.64554 R35 2.04820 -0.00000 -0.00002 0.00000 -0.00001 2.04819 R36 2.65310 -0.00006 0.00009 -0.00010 -0.00001 2.65309 R37 2.57644 0.00001 -0.00001 0.00003 0.00002 2.57646 R38 2.62180 0.00004 -0.00016 0.00011 -0.00005 2.62175 R39 2.05132 -0.00000 -0.00001 -0.00000 -0.00001 2.05130 R40 2.04999 -0.00001 -0.00003 0.00001 -0.00003 2.04996 R41 2.68166 -0.00001 0.00001 -0.00002 -0.00001 2.68165 R42 2.07493 -0.00000 -0.00003 0.00001 -0.00002 2.07491 R43 2.07497 -0.00000 -0.00002 0.00001 -0.00001 2.07496 R44 2.06250 0.00000 -0.00001 0.00001 -0.00000 2.06250 A1 1.77210 -0.00002 0.00005 -0.00008 -0.00000 1.77209 A2 2.06517 -0.00001 0.00011 -0.00008 0.00002 2.06519 A3 1.90672 0.00001 0.00003 -0.00003 -0.00000 1.90672 A4 1.92829 0.00002 -0.00013 0.00022 0.00009 1.92837 A5 1.91265 -0.00001 -0.00002 -0.00009 -0.00011 1.91254 A6 1.87479 0.00000 -0.00005 0.00005 -0.00001 1.87478 A7 1.83855 0.00000 -0.00026 -0.00006 -0.00023 1.83832 A8 1.86589 0.00001 0.00002 -0.00000 0.00007 1.86597 A9 1.93306 -0.00000 0.00011 -0.00008 0.00002 1.93307 A10 1.91893 -0.00001 -0.00016 -0.00004 -0.00021 1.91872 A11 1.96831 -0.00000 -0.00021 0.00009 -0.00014 1.96817 A12 1.84234 0.00000 0.00018 0.00003 0.00021 1.84255 A13 1.93211 0.00000 0.00005 0.00000 0.00006 1.93217 A14 1.84509 -0.00000 0.00009 -0.00001 0.00017 1.84526 A15 1.76652 0.00000 0.00013 -0.00013 0.00002 1.76654 A16 1.89906 -0.00002 0.00004 -0.00016 -0.00012 1.89894 A17 1.93210 0.00000 -0.00003 0.00006 0.00003 1.93213 A18 2.04194 0.00002 0.00012 0.00001 0.00012 2.04206 A19 1.92269 -0.00001 -0.00014 0.00006 -0.00008 1.92260 A20 1.89751 0.00001 -0.00011 0.00014 0.00002 1.89754 A21 1.84214 0.00001 -0.00002 0.00010 0.00008 1.84222 A22 1.90558 -0.00001 -0.00008 -0.00001 -0.00009 1.90549 A23 2.00583 0.00001 -0.00001 0.00010 0.00008 2.00592 A24 1.87048 0.00001 -0.00005 0.00014 0.00010 1.87057 A25 1.89648 -0.00002 -0.00000 -0.00017 -0.00018 1.89630 A26 1.93638 -0.00000 0.00015 -0.00013 0.00002 1.93640 A27 1.95361 -0.00000 -0.00002 0.00008 0.00005 1.95366 A28 1.88456 -0.00000 0.00004 -0.00008 -0.00004 1.88452 A29 1.91859 0.00001 -0.00003 0.00003 0.00001 1.91860 A30 1.95789 0.00001 0.00001 -0.00006 -0.00005 1.95784 A31 1.81360 -0.00001 -0.00008 0.00007 -0.00001 1.81359 A32 1.93563 -0.00000 0.00007 -0.00003 0.00004 1.93567 A33 2.02377 0.00001 -0.00005 -0.00003 -0.00008 2.02369 A34 1.81903 -0.00002 -0.00003 0.00001 -0.00001 1.81902 A35 1.98142 0.00001 -0.00004 0.00001 -0.00003 1.98139 A36 1.93334 -0.00000 -0.00012 0.00001 -0.00011 1.93323 A37 1.88966 0.00002 -0.00000 0.00015 0.00014 1.88980 A38 1.93326 -0.00000 -0.00002 -0.00003 -0.00005 1.93321 A39 1.90544 -0.00001 0.00020 -0.00014 0.00006 1.90549 A40 1.93388 -0.00001 -0.00007 0.00001 -0.00006 1.93382 A41 1.90833 0.00002 -0.00009 0.00011 0.00002 1.90835 A42 1.91485 -0.00001 -0.00004 -0.00003 -0.00006 1.91479 A43 1.96027 -0.00001 0.00010 -0.00005 0.00005 1.96031 A44 1.86609 0.00001 0.00006 -0.00001 0.00005 1.86614 A45 1.87893 -0.00000 0.00004 -0.00004 0.00000 1.87893 A46 1.88079 0.00000 -0.00000 0.00000 0.00000 1.88079 A47 1.98838 -0.00000 0.00003 -0.00004 -0.00001 1.98837 A48 1.94898 0.00000 -0.00001 0.00002 0.00001 1.94899 A49 1.93460 0.00000 -0.00003 0.00003 0.00000 1.93460 A50 1.85966 -0.00000 0.00004 -0.00004 0.00001 1.85966 A51 1.90131 -0.00000 0.00001 -0.00001 -0.00000 1.90131 A52 1.91292 -0.00000 -0.00001 0.00000 -0.00001 1.91291 A53 1.90570 -0.00000 -0.00001 -0.00001 -0.00001 1.90568 A54 1.86375 -0.00000 0.00000 -0.00002 -0.00002 1.86373 A55 2.08195 -0.00002 0.00011 -0.00008 0.00004 2.08199 A56 2.13085 0.00002 -0.00015 0.00010 -0.00006 2.13080 A57 2.06976 -0.00000 0.00003 -0.00001 0.00003 2.06979 A58 2.11982 -0.00000 -0.00002 -0.00001 -0.00003 2.11979 A59 2.08761 0.00001 0.00007 0.00001 0.00008 2.08769 A60 2.07576 -0.00000 -0.00005 -0.00000 -0.00005 2.07571 A61 2.08316 0.00001 0.00002 0.00001 0.00003 2.08319 A62 2.08593 -0.00001 -0.00008 -0.00001 -0.00009 2.08584 A63 2.11407 0.00000 0.00007 -0.00000 0.00006 2.11413 A64 2.08812 -0.00000 -0.00001 -0.00001 -0.00002 2.08811 A65 2.17640 -0.00001 0.00008 -0.00005 0.00003 2.17643 A66 2.01864 0.00001 -0.00007 0.00005 -0.00002 2.01862 A67 2.09890 0.00000 0.00001 -0.00000 0.00001 2.09892 A68 2.06722 0.00002 -0.00009 0.00010 0.00001 2.06723 A69 2.11705 -0.00002 0.00008 -0.00010 -0.00002 2.11702 A70 2.10654 -0.00000 -0.00003 0.00001 -0.00002 2.10652 A71 2.08476 0.00001 -0.00013 0.00009 -0.00004 2.08472 A72 2.09164 -0.00001 0.00016 -0.00010 0.00006 2.09171 A73 2.06545 -0.00000 -0.00004 0.00001 -0.00003 2.06542 A74 1.94719 0.00000 0.00001 0.00000 0.00001 1.94720 A75 1.94724 0.00000 -0.00001 0.00001 0.00001 1.94725 A76 1.84812 0.00000 0.00000 0.00002 0.00002 1.84814 A77 1.90550 -0.00000 0.00002 -0.00002 0.00001 1.90551 A78 1.90737 -0.00000 -0.00001 -0.00001 -0.00002 1.90735 A79 1.90717 -0.00000 -0.00002 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-0.98257 -0.00001 -0.00013 -0.00171 -0.00185 -0.98441 D56 -3.04141 -0.00002 -0.00009 -0.00178 -0.00188 -3.04328 D57 1.18969 -0.00002 -0.00012 -0.00177 -0.00189 1.18780 D58 -1.03203 0.00000 -0.00009 0.00005 -0.00003 -1.03206 D59 1.08968 0.00000 -0.00004 -0.00004 -0.00007 1.08960 D60 -3.10151 0.00000 0.00001 -0.00006 -0.00006 -3.10156 D61 -2.90843 -0.00000 -0.00015 0.00002 -0.00013 -2.90856 D62 1.21396 -0.00000 -0.00016 0.00002 -0.00014 1.21382 D63 -0.80535 0.00000 -0.00011 -0.00001 -0.00012 -0.80548 D64 1.04093 -0.00002 0.00021 -0.00020 0.00001 1.04094 D65 -3.12773 -0.00001 0.00015 -0.00011 0.00004 -3.12768 D66 -1.03899 -0.00001 0.00038 -0.00020 0.00018 -1.03882 D67 -1.20610 0.00000 0.00007 0.00008 0.00015 -1.20595 D68 0.96369 0.00000 0.00008 0.00010 0.00019 0.96387 D69 3.02059 0.00000 0.00006 0.00010 0.00016 3.02075 D70 3.06631 0.00000 0.00013 -0.00004 0.00009 3.06640 D71 -1.04709 0.00000 0.00014 -0.00002 0.00013 -1.04696 D72 1.00981 0.00000 0.00012 -0.00002 0.00010 1.00991 D73 0.96018 -0.00000 0.00004 -0.00001 0.00003 0.96021 D74 3.12997 -0.00000 0.00005 0.00002 0.00007 3.13004 D75 -1.09632 -0.00000 0.00003 0.00001 0.00004 -1.09628 D76 0.94591 0.00000 -0.00127 0.00027 -0.00100 0.94491 D77 -1.19399 -0.00001 -0.00117 0.00016 -0.00101 -1.19500 D78 3.03192 -0.00000 -0.00131 0.00024 -0.00107 3.03085 D79 -1.07785 0.00000 0.00010 -0.00008 0.00002 -1.07784 D80 1.04558 0.00000 0.00009 -0.00006 0.00003 1.04561 D81 3.11708 -0.00000 0.00010 -0.00008 0.00002 3.11710 D82 -3.09252 -0.00001 0.00020 -0.00044 -0.00024 -3.09276 D83 0.04554 -0.00001 0.00025 -0.00047 -0.00023 0.04531 D84 0.01211 -0.00000 0.00002 -0.00009 -0.00006 0.01205 D85 -3.13302 -0.00000 0.00007 -0.00012 -0.00005 -3.13307 D86 3.09525 0.00001 -0.00016 0.00043 0.00027 3.09552 D87 -0.07012 0.00001 -0.00022 0.00074 0.00052 -0.06960 D88 -0.00829 0.00000 0.00001 0.00008 0.00009 -0.00820 D89 3.10953 0.00001 -0.00004 0.00038 0.00034 3.10986 D90 -0.00625 -0.00000 0.00000 0.00001 0.00001 -0.00624 D91 -3.14107 0.00000 0.00002 -0.00001 0.00001 -3.14105 D92 3.13886 -0.00000 -0.00004 0.00004 0.00000 3.13886 D93 0.00404 0.00000 -0.00002 0.00003 0.00000 0.00404 D94 -0.00355 0.00000 -0.00007 0.00008 0.00002 -0.00353 D95 -3.13739 0.00000 -0.00003 0.00004 0.00001 -3.13738 D96 3.13116 0.00000 -0.00008 0.00010 0.00001 3.13118 D97 -0.00268 0.00000 -0.00004 0.00005 0.00001 -0.00267 D98 0.00726 -0.00000 0.00011 -0.00010 0.00001 0.00727 D99 -3.12839 -0.00000 0.00002 -0.00011 -0.00009 -3.12848 D100 -3.14140 -0.00000 0.00007 -0.00006 0.00001 -3.14139 D101 0.00614 -0.00000 -0.00001 -0.00007 -0.00009 0.00605 D102 -0.00311 -0.00001 -0.00054 -0.00006 -0.00060 -0.00371 D103 -3.13723 -0.00001 -0.00050 -0.00010 -0.00060 -3.13783 D104 -0.00126 -0.00000 -0.00008 0.00002 -0.00006 -0.00133 D105 -3.11899 -0.00001 -0.00002 -0.00029 -0.00031 -3.11930 D106 3.13421 0.00000 0.00000 0.00003 0.00004 3.13424 D107 0.01648 -0.00001 0.00006 -0.00027 -0.00021 0.01627 D108 -1.06654 0.00001 0.00055 0.00009 0.00064 -1.06590 D109 1.07001 0.00001 0.00058 0.00008 0.00066 1.07067 D110 -3.13996 0.00001 0.00055 0.00009 0.00065 -3.13931 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005961 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy=-1.865794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118873 0.060548 0.027812 2 8 0 -0.137994 0.149980 1.452565 3 6 0 1.242450 0.180104 1.849779 4 8 0 2.019716 -0.273907 0.710647 5 6 0 1.077244 -0.831893 -0.202657 6 6 0 1.439260 -0.793480 -1.674735 7 6 0 0.164423 -1.265542 -2.430073 8 8 0 -0.984621 -0.491374 -2.074759 9 6 0 -1.344280 -0.499648 -0.676325 10 6 0 -2.594599 0.358077 -0.498434 11 8 0 -3.053140 0.307597 0.841920 12 1 0 -2.310603 0.555132 1.418995 13 1 0 -2.381094 1.387809 -0.829370 14 1 0 -3.401602 -0.031489 -1.125940 15 1 0 -1.556068 -1.520372 -0.335308 16 8 0 -0.013911 -2.624485 -2.166604 17 6 0 -0.958086 -3.258698 -3.020895 18 1 0 -1.958367 -2.822498 -2.913386 19 1 0 -0.646807 -3.182754 -4.072880 20 1 0 -0.983917 -4.310725 -2.729312 21 1 0 0.280096 -1.087175 -3.507294 22 1 0 1.627101 0.249870 -1.974054 23 8 0 2.518245 -1.627126 -2.044602 24 1 0 3.274011 -1.368455 -1.493382 25 1 0 0.847567 -1.868938 0.076948 26 6 0 1.462874 -0.662657 3.079311 27 6 0 2.505500 -0.341697 3.948785 28 6 0 2.786655 -1.125222 5.070107 29 6 0 2.001308 -2.253905 5.333159 30 6 0 0.942221 -2.579165 4.470816 31 6 0 0.679317 -1.792406 3.358750 32 1 0 -0.153497 -2.037911 2.708427 33 1 0 0.338103 -3.451417 4.700017 34 8 0 2.175576 -3.090228 6.395731 35 6 0 3.227338 -2.811740 7.306772 36 1 0 4.207366 -2.839217 6.812426 37 1 0 3.094501 -1.834894 7.790273 38 1 0 3.183142 -3.597135 8.063355 39 1 0 3.604072 -0.846345 5.724932 40 1 0 3.118643 0.535341 3.752423 41 1 0 1.558325 1.216829 2.027856 42 1 0 0.077836 1.058784 -0.396321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427685 0.000000 3 C 2.277510 1.436771 0.000000 4 O 2.269732 2.320739 1.451857 0.000000 5 C 1.510054 2.276100 2.294324 1.426088 0.000000 6 C 2.460855 3.627375 3.661802 2.509369 1.516425 7 C 2.807129 4.143674 4.644262 3.780156 2.445951 8 O 2.339860 3.683765 4.562096 4.102660 2.805709 9 C 1.520280 2.531662 3.678917 3.645699 2.489684 10 C 2.548466 3.143980 4.502080 4.811776 3.871168 11 O 3.055115 2.982584 4.414082 5.107763 4.410175 12 H 2.642666 2.210318 3.598667 4.465504 4.003885 13 H 2.759352 3.430881 4.665453 4.949755 4.156915 14 H 3.480794 4.163263 5.519682 5.729093 4.642538 15 H 2.167186 2.827985 3.936740 3.928604 2.725056 16 O 3.469277 4.561955 5.057222 4.235496 2.874212 17 C 4.584353 5.683615 6.355406 5.630337 4.239625 18 H 4.510692 5.586672 6.476772 5.954332 4.530507 19 H 5.254846 6.472754 7.067955 6.201118 4.845361 20 H 5.240045 6.172647 6.789133 6.095164 4.768086 21 H 3.738104 5.128894 5.588412 4.634513 3.408995 22 H 2.663031 3.855808 3.843764 2.763351 2.147185 23 O 3.754669 4.737498 4.478832 3.109844 2.470151 24 H 3.983433 4.756681 4.207374 2.762071 2.603777 25 H 2.158550 2.634328 2.738145 2.078373 1.098359 26 C 3.512349 2.422697 1.506846 2.464096 3.308877 27 C 4.735310 3.668913 2.504676 3.275075 4.417542 28 C 5.939097 4.823517 3.802494 4.507529 5.550690 29 C 6.164298 5.041259 4.316736 5.028752 5.789756 30 C 5.275821 4.210099 3.817531 4.540273 4.991246 31 C 3.894316 2.841549 2.546549 3.333910 3.710061 32 H 3.404472 2.522756 2.757814 3.438850 3.382840 33 H 5.862783 4.872646 4.704216 5.370239 5.607535 34 O 7.466075 6.347161 5.677278 6.346348 7.060109 35 C 8.510606 7.373532 6.532204 7.169923 8.058177 36 H 8.553126 7.519679 6.521879 6.971251 7.939673 37 H 8.612448 7.386155 6.540626 7.328911 8.304352 38 H 9.426129 8.292971 7.526112 8.152283 8.967069 39 H 6.865853 5.766181 4.652706 5.289699 6.443708 40 H 4.957788 4.005438 2.695617 3.333905 4.656103 41 H 2.854847 2.084855 1.098310 2.042110 3.066576 42 H 1.102296 2.071445 2.678314 2.602372 2.147319 6 7 8 9 10 6 C 0.000000 7 C 1.555181 0.000000 8 O 2.475174 1.430345 0.000000 9 C 2.971743 2.436886 1.443967 0.000000 10 C 4.356809 3.738927 2.407986 1.526642 0.000000 11 O 5.265698 4.851126 3.663897 2.424235 1.417518 12 H 5.044937 4.925032 3.880685 2.537067 1.948338 13 H 4.479706 4.010259 2.651878 2.158911 1.102475 14 H 4.931100 3.992516 2.636958 2.157290 1.093974 15 H 3.360718 2.722696 2.100256 1.096825 2.152609 16 O 2.388769 1.395689 2.345395 2.916462 4.282339 17 C 3.692792 2.362577 2.924715 3.641224 4.703408 18 H 4.146690 2.676554 2.661882 3.282861 4.043865 19 H 3.976356 2.651907 3.368996 4.384303 5.395187 20 H 4.399424 3.268236 3.875033 4.343838 5.419301 21 H 2.188194 1.097998 2.001661 3.316350 4.405209 22 H 1.101569 2.154960 2.716740 3.327910 4.473468 23 O 1.412790 2.412428 3.682515 4.249999 5.698495 24 H 1.931268 3.249234 4.386709 4.769803 6.197695 25 H 2.138949 2.667570 3.143952 2.691945 4.139948 26 C 4.755904 5.692342 5.708240 4.691640 5.505020 27 C 5.741511 6.857402 6.963220 6.019751 6.802827 28 C 6.886103 7.946602 8.103912 7.104748 7.884587 29 C 7.180482 8.038581 8.179214 7.098189 7.870978 30 C 6.418996 7.067733 7.135555 6.003794 6.769781 31 C 5.187614 5.835510 5.829614 4.695530 5.497361 32 H 4.826758 5.205940 5.095234 3.903942 4.688677 33 H 6.993900 7.459652 7.510595 6.359907 7.080740 34 O 8.423160 9.234124 9.406917 8.313511 9.065037 35 C 9.377529 10.323678 10.542192 9.485531 10.240309 36 H 9.158567 10.210075 10.557043 9.611231 10.485137 37 H 9.664923 10.647300 10.759328 9.652406 10.289686 38 H 10.282607 11.165170 11.392864 10.318623 11.060300 39 H 7.710011 8.860644 9.056339 8.098301 8.865915 40 H 5.834393 7.084762 7.200484 6.372024 7.123366 41 H 4.214819 5.289448 5.120154 4.322500 4.936231 42 H 2.630342 3.089682 2.519714 2.128268 2.764657 11 12 13 14 15 11 O 0.000000 12 H 0.972445 0.000000 13 H 2.100408 2.398639 0.000000 14 H 2.027037 2.830389 1.773076 0.000000 15 H 2.639803 2.820393 3.063050 2.499573 0.000000 16 O 5.185098 5.314253 4.846674 4.391249 2.636468 17 C 5.659422 6.007265 5.330831 4.469508 3.254496 18 H 5.009825 5.504723 4.716832 3.614916 2.916138 19 H 6.490628 6.848409 5.866698 5.118967 4.190431 20 H 6.193891 6.530322 6.167266 5.169899 3.720845 21 H 5.654336 5.803208 4.514283 4.510013 3.690618 22 H 5.462390 5.206869 4.320976 5.107476 3.993972 23 O 6.566239 6.330603 5.879638 6.199563 4.419628 24 H 6.949505 6.585593 6.325987 6.818086 4.969294 25 H 4.531887 4.201338 4.674619 4.783157 2.463517 26 C 5.132416 4.298696 5.853058 6.461087 4.637813 27 C 6.400990 5.513528 7.049877 7.793775 6.019889 28 C 7.350764 6.491243 8.235580 8.825065 6.945062 29 C 7.230489 6.465597 8.393110 8.709222 6.732349 30 C 6.120881 5.451448 7.407650 7.528820 5.519178 31 C 4.967462 4.267693 6.084425 6.314046 4.326317 32 H 4.170514 3.611040 5.404975 5.410942 3.391073 33 H 6.365189 5.816630 7.834939 7.721599 5.715883 34 O 8.350419 7.627735 9.644591 9.850703 7.854712 35 C 9.537765 8.756170 10.737203 11.080761 9.107688 36 H 9.912837 9.115625 10.939497 11.348894 9.276132 37 H 9.521731 8.690256 10.708230 11.178125 9.367592 38 H 10.309572 9.569225 11.614256 11.853938 9.864614 39 H 8.336298 7.449068 9.152733 9.832493 7.987983 40 H 6.827430 5.909483 7.208789 8.162924 6.541286 41 H 4.847551 3.972047 4.869497 6.008794 4.772447 42 H 3.449715 3.041986 2.518358 3.718539 3.053753 16 17 18 19 20 16 O 0.000000 17 C 1.422500 0.000000 18 H 2.092320 1.096535 0.000000 19 H 2.084733 1.099697 1.787288 0.000000 20 H 2.025082 1.091993 1.788366 1.786374 0.000000 21 H 2.060877 2.546603 2.893922 2.360188 3.548839 22 H 3.315405 4.482088 4.814287 4.621540 5.309129 23 O 2.724229 3.962329 4.714207 4.068347 4.464938 24 H 3.583471 4.880262 5.613237 5.031730 5.321130 25 H 2.519230 3.845575 4.210063 4.602210 4.146294 26 C 5.792175 7.057832 7.230644 7.871180 7.282533 27 C 6.996895 8.311544 8.553939 9.075007 8.516232 28 C 7.903223 9.167285 9.440981 9.980796 9.230145 29 C 7.774631 8.919521 9.165579 9.815745 8.839996 30 C 6.706086 7.758781 7.937195 8.711146 7.651808 31 C 5.630494 6.747665 6.881726 7.675988 6.795056 32 H 4.912176 5.912936 5.956334 6.894936 5.951830 33 H 6.925187 7.831331 7.977043 8.832097 7.594806 34 O 8.850104 9.925778 10.189250 10.842795 9.733366 35 C 10.014269 11.152500 11.460509 12.026766 10.986565 36 H 9.924125 11.115398 11.515553 11.923544 10.961730 37 H 10.460644 11.633230 11.877506 12.511934 11.550970 38 H 10.761935 11.837437 12.145947 12.732966 11.591172 39 H 8.861598 10.154912 10.462621 10.932790 10.223787 40 H 7.404882 8.768825 9.026855 9.446598 9.073491 41 H 5.900942 7.200872 7.286917 7.838234 7.723179 42 H 4.087639 5.157729 5.054313 5.659756 5.949940 21 22 23 24 25 21 H 0.000000 22 H 2.439864 0.000000 23 O 2.727696 2.078996 0.000000 24 H 3.619184 2.358460 0.970534 0.000000 25 H 3.712138 3.050185 2.711202 2.933266 0.000000 26 C 6.705412 5.137721 5.319633 4.968691 3.293615 27 C 7.816731 6.016774 6.129697 5.591245 4.480216 28 C 8.936224 7.270189 7.137439 6.586050 5.407847 29 C 9.081710 7.733323 7.422361 7.000390 5.395098 30 C 8.143383 7.071694 6.770592 6.517263 4.451905 31 C 6.913704 5.788609 5.710096 5.518637 3.287004 32 H 6.302943 5.507277 5.467928 5.463623 2.820525 33 H 8.541251 7.739785 7.319218 7.163552 4.912898 34 O 10.279834 9.028310 8.573058 8.149182 6.571315 35 C 11.340387 9.902926 9.452741 8.917844 7.669585 36 H 11.179881 9.664495 9.097761 8.486503 7.589227 37 H 11.666833 10.091659 9.853934 9.297098 8.034006 38 H 12.190468 10.861413 10.319585 9.813587 8.498487 39 H 9.815336 8.023994 7.883800 7.244694 6.367397 40 H 7.961998 5.924419 6.216289 5.582745 4.944438 41 H 6.130269 4.117648 5.059095 4.693228 3.719298 42 H 3.784733 2.354529 3.985792 4.160596 3.063988 26 27 28 29 30 26 C 0.000000 27 C 1.395016 0.000000 28 C 2.435083 1.396539 0.000000 29 C 2.811016 2.413967 1.399961 0.000000 30 C 2.424947 2.778960 2.423847 1.403957 0.000000 31 C 1.402989 2.405752 2.795487 2.420523 1.387371 32 H 2.154422 3.389085 3.880081 3.402802 2.144661 33 H 3.415989 3.864236 3.397581 2.145031 1.085502 34 O 4.171293 3.694701 2.447846 1.363402 2.342573 35 C 5.059971 4.230630 2.835704 2.389450 3.649451 36 H 5.119160 4.163459 2.826991 2.719836 4.026405 37 H 5.121475 4.163362 2.828022 2.721773 4.025549 38 H 6.034167 5.290251 3.902191 3.264195 4.354805 39 H 3.408486 2.148540 1.083854 2.168770 3.414809 40 H 2.151709 1.087979 2.145687 3.395151 3.866917 41 H 2.155722 2.648794 4.031040 4.813237 4.556007 42 H 4.118460 5.170575 6.479924 6.892068 6.137659 31 32 33 34 35 31 C 0.000000 32 H 1.084792 0.000000 33 H 2.160496 2.491205 0.000000 34 O 3.625794 4.486442 2.526303 0.000000 35 C 4.808152 5.759655 3.943606 1.419068 0.000000 36 H 5.046862 6.041691 4.450646 2.089213 1.097992 37 H 5.047109 6.034556 4.445285 2.089267 1.098020 38 H 5.626677 6.499200 4.407666 2.013235 1.091429 39 H 3.879180 4.963714 4.301558 2.743281 2.550868 40 H 3.394657 4.291673 4.952128 4.584889 4.883457 41 H 3.405793 3.739899 5.515605 6.165230 6.847037 42 H 4.753064 4.391184 6.810456 8.230843 9.178123 36 37 38 39 40 36 H 0.000000 37 H 1.789781 0.000000 38 H 1.785580 1.785477 0.000000 39 H 2.349074 2.345747 3.634867 0.000000 40 H 4.683650 4.682182 5.972073 2.456722 0.000000 41 H 6.808894 6.699126 7.889330 4.702141 2.423458 42 H 9.176789 9.192059 10.143304 7.316665 5.170356 41 42 41 H 0.000000 42 H 2.844901 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 -1.530901 0.717627 -0.814438 2 8 0 -0.230887 1.307099 -0.786702 3 6 0 0.633795 0.349762 -1.419268 4 8 0 -0.084752 -0.911389 -1.452125 5 6 0 -1.206472 -0.739739 -0.588408 6 6 0 -2.440645 -1.567645 -0.889960 7 6 0 -3.546877 -1.028637 0.060991 8 8 0 -3.725078 0.384201 -0.073251 9 6 0 -2.561636 1.196141 0.195444 10 6 0 -2.950321 2.662180 0.021411 11 8 0 -1.871565 3.513606 0.368853 12 1 0 -1.097269 3.238716 -0.151291 13 1 0 -3.298246 2.827522 -1.011576 14 1 0 -3.778167 2.906671 0.693478 15 1 0 -2.204812 1.037229 1.220358 16 8 0 -3.210391 -1.395650 1.364841 17 6 0 -4.269326 -1.234746 2.300936 18 1 0 -4.583473 -0.187213 2.380778 19 1 0 -5.137844 -1.847251 2.018362 20 1 0 -3.887102 -1.577070 3.264869 21 1 0 -4.521585 -1.445935 -0.224328 22 1 0 -2.770229 -1.363525 -1.921059 23 8 0 -2.294424 -2.955825 -0.671892 24 1 0 -1.540524 -3.246130 -1.209753 25 1 0 -0.911028 -0.914481 0.454938 26 6 0 1.948336 0.253100 -0.689046 27 6 0 3.093360 -0.122667 -1.391747 28 6 0 4.323015 -0.282523 -0.749319 29 6 0 4.412150 -0.053918 0.628971 30 6 0 3.268245 0.335941 1.343525 31 6 0 2.053394 0.485914 0.690497 32 1 0 1.178379 0.807498 1.245210 33 1 0 3.362104 0.520043 2.409176 34 8 0 5.554823 -0.172803 1.363157 35 6 0 6.746520 -0.559482 0.696755 36 1 0 6.648252 -1.551942 0.237457 37 1 0 7.032081 0.168162 -0.074372 38 1 0 7.521099 -0.592937 1.464952 39 1 0 5.192735 -0.574943 -1.326223 40 1 0 3.032583 -0.299637 -2.463515 41 1 0 0.792839 0.625917 -2.470329 42 1 0 -1.967438 0.847530 -1.818240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5026002 0.1357509 0.1255780 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 1928.9203801665 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= 4.22D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513769/Gau-27685.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000472 0.000022 0.000074 Ang= 0.05 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) = -1110.12401162 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 -0.000019044 -0.000000326 -0.000075614 2 8 0.000027249 -0.000031365 0.000032841 3 6 -0.000027339 0.000027878 0.000014899 4 8 -0.000000905 0.000011102 -0.000033066 5 6 0.000041319 -0.000034088 0.000032294 6 6 -0.000100968 0.000055653 0.000020626 7 6 0.000042688 0.000027269 -0.000001830 8 8 -0.000013127 -0.000002278 0.000007489 9 6 0.000009071 0.000027874 -0.000014218 10 6 0.000001928 -0.000011531 0.000008753 11 8 -0.000012277 -0.000001308 -0.000000650 12 1 0.000008102 0.000015074 0.000012165 13 1 -0.000011312 0.000002587 0.000006779 14 1 -0.000006317 0.000001658 -0.000006261 15 1 -0.000017342 -0.000001414 0.000000087 16 8 -0.000006895 -0.000033065 -0.000004388 17 6 0.000007285 0.000007207 0.000006248 18 1 -0.000003641 0.000001964 -0.000000894 19 1 -0.000001656 -0.000001168 -0.000003511 20 1 0.000001028 -0.000002346 0.000001813 21 1 -0.000002069 -0.000009172 -0.000000108 22 1 0.000022919 -0.000004921 0.000006616 23 8 0.000031508 -0.000054542 -0.000022288 24 1 0.000014381 0.000016331 -0.000008405 25 1 0.000001957 -0.000000966 0.000009301 26 6 -0.000073833 -0.000062843 -0.000013576 27 6 0.000036760 0.000002905 0.000042005 28 6 0.000016919 0.000038946 -0.000021146 29 6 -0.000052482 -0.000043098 -0.000044741 30 6 0.000055881 -0.000031664 0.000084606 31 6 0.000009803 0.000092147 -0.000047879 32 1 0.000002620 -0.000017168 -0.000002210 33 1 -0.000009013 0.000002312 -0.000009992 34 8 -0.000000247 0.000015766 0.000030816 35 6 -0.000005052 -0.000011169 -0.000013177 36 1 0.000003518 0.000003808 -0.000002205 37 1 0.000000624 0.000003133 0.000004245 38 1 0.000002068 -0.000003394 0.000000676 39 1 0.000002211 -0.000000844 0.000002203 40 1 0.000003551 0.000000492 -0.000002239 41 1 0.000005701 -0.000002821 -0.000003203 42 1 0.000014424 0.000007387 0.000007143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100968 RMS 0.000026437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065406 RMS 0.000011618 Search for a local minimum. Step number 17 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 8 9 10 11 12 13 14 15 16 17 DE= -2.87D-07 DEPred=-1.87D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.08D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00357 0.00451 0.00539 0.00702 Eigenvalues --- 0.01139 0.01306 0.01363 0.01419 0.01469 Eigenvalues --- 0.01700 0.01913 0.01962 0.02649 0.02793 Eigenvalues --- 0.02810 0.02829 0.02838 0.02845 0.02849 Eigenvalues --- 0.02869 0.03021 0.03092 0.04313 0.04550 Eigenvalues --- 0.04767 0.05110 0.05162 0.05294 0.05482 Eigenvalues --- 0.05843 0.05898 0.06468 0.06544 0.06909 Eigenvalues --- 0.07215 0.07477 0.07725 0.08307 0.09111 Eigenvalues --- 0.09810 0.09994 0.10088 0.10127 0.10606 Eigenvalues --- 0.10667 0.11754 0.13506 0.14633 0.14941 Eigenvalues --- 0.15708 0.15972 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16013 0.16052 0.16069 Eigenvalues --- 0.16122 0.16472 0.16818 0.17276 0.18036 Eigenvalues --- 0.19345 0.19826 0.21482 0.21998 0.22865 Eigenvalues --- 0.23748 0.23920 0.24089 0.24818 0.25025 Eigenvalues --- 0.25198 0.25449 0.26590 0.28414 0.29330 Eigenvalues --- 0.30473 0.31056 0.31385 0.31532 0.31585 Eigenvalues --- 0.31698 0.31761 0.31797 0.31946 0.31959 Eigenvalues --- 0.31967 0.31994 0.32022 0.32056 0.32082 Eigenvalues --- 0.32989 0.33271 0.33356 0.33481 0.34373 Eigenvalues --- 0.36299 0.36686 0.37006 0.37822 0.41287 Eigenvalues --- 0.42472 0.43128 0.43192 0.43726 0.43799 Eigenvalues --- 0.45945 0.49791 0.50297 0.50451 0.54227 Eigenvalues --- 0.56085 0.56513 0.59104 0.59356 0.61668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.64680789D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.21352 -1.15754 -0.19572 0.03445 0.28889 RFO-DIIS coefs: -0.18360 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00354279 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69793 0.00003 0.00003 0.00004 0.00007 2.69800 R2 2.85359 0.00001 0.00012 -0.00003 0.00010 2.85368 R3 2.87291 0.00000 -0.00006 -0.00001 -0.00007 2.87285 R4 2.08304 0.00001 0.00001 0.00002 0.00002 2.08306 R5 2.71510 -0.00002 -0.00007 -0.00006 -0.00013 2.71497 R6 2.74361 0.00002 0.00002 0.00011 0.00013 2.74374 R7 2.84753 0.00001 -0.00005 -0.00001 -0.00006 2.84747 R8 2.07551 -0.00000 0.00003 -0.00000 0.00002 2.07553 R9 2.69492 -0.00001 0.00007 -0.00005 0.00002 2.69494 R10 2.86563 0.00000 0.00004 -0.00001 0.00003 2.86566 R11 2.07560 0.00000 -0.00005 0.00002 -0.00003 2.07557 R12 2.93887 -0.00001 -0.00019 0.00002 -0.00016 2.93870 R13 2.08166 -0.00000 -0.00004 0.00000 -0.00003 2.08163 R14 2.66979 0.00007 0.00023 0.00001 0.00024 2.67003 R15 2.70296 0.00002 0.00005 0.00000 0.00006 2.70302 R16 2.63747 0.00003 0.00008 0.00001 0.00010 2.63757 R17 2.07492 -0.00000 -0.00003 0.00001 -0.00003 2.07489 R18 2.72870 -0.00000 -0.00007 0.00001 -0.00006 2.72864 R19 2.88493 0.00002 0.00004 0.00001 0.00005 2.88498 R20 2.07270 0.00000 -0.00001 0.00002 0.00001 2.07270 R21 2.67872 0.00001 -0.00002 0.00001 -0.00001 2.67871 R22 2.08338 -0.00000 -0.00001 0.00000 -0.00001 2.08337 R23 2.06731 0.00001 -0.00000 0.00001 0.00001 2.06732 R24 1.83766 0.00002 0.00002 0.00001 0.00003 1.83768 R25 2.68814 -0.00001 -0.00003 0.00000 -0.00003 2.68811 R26 2.07215 0.00000 -0.00001 0.00001 -0.00000 2.07215 R27 2.07813 0.00000 -0.00000 0.00001 0.00000 2.07813 R28 2.06357 0.00000 -0.00000 0.00001 0.00000 2.06357 R29 1.83404 0.00001 -0.00000 0.00002 0.00001 1.83406 R30 2.63620 0.00005 -0.00004 0.00007 0.00003 2.63623 R31 2.65127 -0.00004 -0.00007 -0.00002 -0.00009 2.65117 R32 2.63908 -0.00002 -0.00000 -0.00002 -0.00002 2.63906 R33 2.05598 0.00000 -0.00002 0.00001 -0.00001 2.05597 R34 2.64554 0.00003 -0.00004 0.00006 0.00002 2.64556 R35 2.04819 0.00000 -0.00001 0.00001 -0.00000 2.04818 R36 2.65309 -0.00004 -0.00007 -0.00002 -0.00008 2.65301 R37 2.57646 0.00001 0.00002 0.00000 0.00003 2.57648 R38 2.62175 0.00006 0.00002 0.00006 0.00008 2.62184 R39 2.05130 0.00000 -0.00001 0.00001 -0.00001 2.05130 R40 2.04996 0.00000 -0.00000 0.00001 0.00001 2.04997 R41 2.68165 -0.00001 -0.00002 -0.00001 -0.00003 2.68162 R42 2.07491 0.00000 -0.00001 0.00001 -0.00000 2.07490 R43 2.07496 0.00000 -0.00001 0.00001 0.00001 2.07496 R44 2.06250 0.00000 0.00000 0.00000 0.00000 2.06251 A1 1.77209 -0.00002 -0.00011 -0.00009 -0.00021 1.77188 A2 2.06519 -0.00001 -0.00000 -0.00004 -0.00004 2.06515 A3 1.90672 0.00000 -0.00006 0.00002 -0.00004 1.90669 A4 1.92837 0.00002 0.00027 0.00008 0.00036 1.92873 A5 1.91254 -0.00001 -0.00017 -0.00001 -0.00018 1.91236 A6 1.87478 0.00000 0.00004 0.00004 0.00008 1.87486 A7 1.83832 0.00001 -0.00034 0.00001 -0.00036 1.83796 A8 1.86597 -0.00000 0.00004 -0.00007 -0.00005 1.86591 A9 1.93307 -0.00000 -0.00005 0.00000 -0.00004 1.93304 A10 1.91872 0.00000 -0.00016 0.00018 0.00002 1.91874 A11 1.96817 0.00001 -0.00005 0.00014 0.00010 1.96827 A12 1.84255 -0.00001 0.00021 -0.00014 0.00006 1.84261 A13 1.93217 -0.00000 0.00002 -0.00011 -0.00009 1.93207 A14 1.84526 0.00000 0.00031 -0.00003 0.00025 1.84550 A15 1.76654 0.00000 0.00004 -0.00004 -0.00001 1.76653 A16 1.89894 -0.00002 -0.00027 -0.00001 -0.00028 1.89866 A17 1.93213 0.00000 0.00005 0.00002 0.00006 1.93219 A18 2.04206 0.00001 0.00011 -0.00007 0.00005 2.04211 A19 1.92260 -0.00000 -0.00003 0.00008 0.00005 1.92265 A20 1.89754 0.00001 0.00009 0.00002 0.00012 1.89765 A21 1.84222 0.00001 0.00015 0.00001 0.00016 1.84238 A22 1.90549 -0.00000 -0.00008 0.00002 -0.00006 1.90543 A23 2.00592 0.00001 0.00014 -0.00002 0.00012 2.00604 A24 1.87057 0.00001 0.00018 0.00001 0.00019 1.87076 A25 1.89630 -0.00001 -0.00025 0.00001 -0.00023 1.89607 A26 1.93640 -0.00001 -0.00012 -0.00003 -0.00015 1.93625 A27 1.95366 -0.00000 0.00009 -0.00001 0.00009 1.95375 A28 1.88452 0.00000 -0.00005 0.00003 -0.00002 1.88451 A29 1.91860 0.00000 0.00003 -0.00001 0.00002 1.91862 A30 1.95784 0.00001 -0.00006 0.00003 -0.00002 1.95782 A31 1.81359 -0.00000 0.00001 -0.00002 -0.00001 1.81359 A32 1.93567 -0.00001 -0.00003 -0.00003 -0.00006 1.93561 A33 2.02369 0.00001 -0.00007 0.00003 -0.00004 2.02365 A34 1.81902 -0.00002 -0.00000 0.00002 0.00002 1.81904 A35 1.98139 0.00002 -0.00003 0.00003 -0.00000 1.98138 A36 1.93323 0.00000 -0.00006 0.00006 -0.00000 1.93323 A37 1.88980 0.00001 0.00022 -0.00007 0.00015 1.88996 A38 1.93321 0.00000 -0.00004 0.00003 -0.00002 1.93320 A39 1.90549 -0.00002 -0.00007 -0.00006 -0.00014 1.90536 A40 1.93382 0.00002 -0.00006 0.00006 0.00000 1.93382 A41 1.90835 0.00001 0.00011 -0.00000 0.00010 1.90845 A42 1.91479 -0.00001 -0.00006 0.00001 -0.00005 1.91474 A43 1.96031 -0.00002 -0.00000 -0.00005 -0.00005 1.96027 A44 1.86614 -0.00000 0.00004 -0.00001 0.00003 1.86617 A45 1.87893 -0.00000 -0.00003 -0.00001 -0.00004 1.87889 A46 1.88079 0.00001 0.00000 0.00002 0.00002 1.88081 A47 1.98837 -0.00000 -0.00003 0.00002 -0.00002 1.98836 A48 1.94899 0.00000 0.00003 -0.00001 0.00002 1.94901 A49 1.93460 0.00000 0.00003 -0.00001 0.00002 1.93462 A50 1.85966 -0.00000 -0.00001 0.00001 -0.00000 1.85966 A51 1.90131 -0.00000 -0.00001 -0.00001 -0.00002 1.90130 A52 1.91291 0.00000 -0.00001 0.00001 -0.00000 1.91291 A53 1.90568 -0.00000 -0.00002 0.00000 -0.00002 1.90566 A54 1.86373 0.00000 -0.00004 -0.00001 -0.00006 1.86368 A55 2.08199 -0.00002 0.00009 -0.00004 0.00005 2.08204 A56 2.13080 0.00002 -0.00009 0.00004 -0.00005 2.13075 A57 2.06979 -0.00000 0.00002 -0.00001 0.00000 2.06979 A58 2.11979 0.00000 -0.00003 0.00002 -0.00001 2.11978 A59 2.08769 -0.00000 0.00006 -0.00004 0.00002 2.08771 A60 2.07571 -0.00000 -0.00003 0.00002 -0.00001 2.07570 A61 2.08319 0.00000 0.00002 -0.00002 0.00000 2.08319 A62 2.08584 0.00000 -0.00006 0.00005 -0.00002 2.08583 A63 2.11413 -0.00000 0.00004 -0.00003 0.00001 2.11415 A64 2.08811 0.00000 -0.00001 0.00001 0.00000 2.08811 A65 2.17643 -0.00001 -0.00001 -0.00003 -0.00004 2.17639 A66 2.01862 0.00001 0.00002 0.00001 0.00003 2.01865 A67 2.09892 0.00000 -0.00000 -0.00000 -0.00001 2.09891 A68 2.06723 0.00001 0.00010 0.00002 0.00012 2.06735 A69 2.11702 -0.00001 -0.00010 -0.00002 -0.00012 2.11691 A70 2.10652 0.00000 -0.00000 0.00001 0.00001 2.10652 A71 2.08472 0.00001 0.00007 0.00004 0.00011 2.08484 A72 2.09171 -0.00001 -0.00006 -0.00005 -0.00011 2.09159 A73 2.06542 0.00000 -0.00001 0.00001 0.00001 2.06542 A74 1.94720 -0.00000 0.00001 0.00000 0.00001 1.94721 A75 1.94725 0.00000 0.00002 0.00001 0.00002 1.94727 A76 1.84814 0.00000 0.00002 -0.00001 0.00001 1.84815 A77 1.90551 -0.00000 -0.00000 -0.00001 -0.00001 1.90549 A78 1.90735 0.00000 -0.00002 0.00001 -0.00001 1.90734 A79 1.90715 -0.00000 -0.00002 0.00000 -0.00002 1.90713 D1 0.63757 0.00000 0.00164 0.00020 0.00184 0.63941 D2 2.75032 0.00002 0.00190 0.00021 0.00211 2.75242 D3 -1.38164 0.00001 0.00191 0.00025 0.00215 -1.37948 D4 -0.76449 -0.00000 -0.00005 -0.00024 -0.00028 -0.76477 D5 -2.92539 -0.00000 -0.00007 -0.00013 -0.00020 -2.92559 D6 1.27362 -0.00000 -0.00005 -0.00016 -0.00021 1.27341 D7 -2.97034 0.00000 -0.00012 -0.00017 -0.00029 -2.97063 D8 1.15194 0.00000 -0.00015 -0.00006 -0.00021 1.15173 D9 -0.93223 0.00000 -0.00012 -0.00010 -0.00022 -0.93245 D10 1.25043 -0.00001 -0.00023 -0.00026 -0.00050 1.24994 D11 -0.91047 -0.00001 -0.00026 -0.00015 -0.00042 -0.91089 D12 -2.99464 -0.00001 -0.00024 -0.00019 -0.00042 -2.99506 D13 -3.11107 0.00001 -0.00006 0.00020 0.00014 -3.11093 D14 1.11971 -0.00001 -0.00031 0.00025 -0.00006 1.11966 D15 -1.03132 0.00000 -0.00015 0.00027 0.00013 -1.03119 D16 -1.08035 0.00000 -0.00000 0.00011 0.00011 -1.08024 D17 -3.13275 -0.00001 -0.00025 0.00017 -0.00008 -3.13283 D18 0.99940 -0.00000 -0.00008 0.00018 0.00010 0.99950 D19 1.00502 0.00001 -0.00002 0.00017 0.00015 1.00517 D20 -1.04738 -0.00001 -0.00027 0.00022 -0.00005 -1.04743 D21 3.08477 0.00000 -0.00010 0.00024 0.00014 3.08490 D22 -0.28054 -0.00000 -0.00261 -0.00009 -0.00269 -0.28323 D23 -2.43108 -0.00001 -0.00254 -0.00022 -0.00275 -2.43383 D24 1.71129 -0.00001 -0.00242 -0.00020 -0.00263 1.70866 D25 -0.21838 -0.00000 0.00256 -0.00007 0.00249 -0.21589 D26 1.91023 -0.00000 0.00250 -0.00003 0.00247 1.91271 D27 -2.26116 -0.00000 0.00263 -0.00018 0.00246 -2.25870 D28 -2.65751 0.00000 0.00277 -0.00017 0.00259 -2.65492 D29 0.52221 -0.00000 0.00240 0.00004 0.00243 0.52464 D30 1.53537 -0.00000 0.00278 -0.00018 0.00261 1.53798 D31 -1.56810 -0.00000 0.00242 0.00003 0.00246 -1.56564 D32 -0.52453 -0.00000 0.00254 -0.00001 0.00253 -0.52200 D33 2.65519 -0.00000 0.00217 0.00020 0.00237 2.65756 D34 0.59612 0.00001 -0.00154 0.00020 -0.00134 0.59478 D35 2.65598 -0.00001 -0.00179 0.00012 -0.00167 2.65431 D36 -1.44896 0.00000 -0.00160 0.00017 -0.00143 -1.45039 D37 -1.01369 -0.00000 0.00014 0.00000 0.00015 -1.01354 D38 0.99201 0.00001 0.00039 0.00003 0.00042 0.99243 D39 -3.10279 0.00000 0.00027 -0.00001 0.00026 -3.10253 D40 -3.00045 0.00000 0.00022 0.00011 0.00033 -3.00012 D41 -0.99476 0.00001 0.00046 0.00014 0.00060 -0.99415 D42 1.19363 0.00001 0.00034 0.00010 0.00045 1.19407 D43 1.09193 -0.00000 0.00010 0.00003 0.00013 1.09206 D44 3.09763 0.00001 0.00034 0.00006 0.00040 3.09803 D45 -0.99717 0.00000 0.00022 0.00002 0.00024 -0.99693 D46 0.95061 0.00001 0.00012 0.00004 0.00016 0.95077 D47 -1.21272 -0.00000 0.00017 -0.00002 0.00015 -1.21258 D48 2.95672 0.00000 0.00021 0.00001 0.00022 2.95694 D49 -1.07901 0.00000 0.00006 0.00001 0.00007 -1.07895 D50 3.04084 -0.00001 0.00010 -0.00005 0.00005 3.04090 D51 0.92710 -0.00000 0.00015 -0.00002 0.00012 0.92722 D52 3.11062 0.00001 0.00024 0.00003 0.00027 3.11089 D53 0.94730 0.00001 0.00028 -0.00003 0.00025 0.94755 D54 -1.16645 0.00001 0.00033 -0.00000 0.00032 -1.16612 D55 -0.98441 -0.00001 -0.00161 -0.00024 -0.00186 -0.98627 D56 -3.04328 -0.00002 -0.00171 -0.00025 -0.00197 -3.04525 D57 1.18780 -0.00001 -0.00171 -0.00026 -0.00197 1.18583 D58 -1.03206 0.00000 0.00004 0.00003 0.00007 -1.03199 D59 1.08960 0.00001 0.00001 0.00008 0.00009 1.08969 D60 -3.10156 0.00000 -0.00005 0.00005 0.00000 -3.10156 D61 -2.90856 0.00000 -0.00006 0.00010 0.00004 -2.90852 D62 1.21382 -0.00000 -0.00011 0.00007 -0.00004 1.21378 D63 -0.80548 0.00000 -0.00007 0.00009 0.00002 -0.80546 D64 1.04094 -0.00002 -0.00020 -0.00011 -0.00031 1.04063 D65 -3.12768 -0.00000 -0.00012 -0.00010 -0.00022 -3.12791 D66 -1.03882 -0.00001 -0.00010 -0.00021 -0.00031 -1.03912 D67 -1.20595 0.00000 0.00014 0.00006 0.00020 -1.20575 D68 0.96387 -0.00000 0.00017 0.00004 0.00021 0.96408 D69 3.02075 -0.00000 0.00016 0.00003 0.00019 3.02094 D70 3.06640 0.00001 0.00002 0.00006 0.00008 3.06648 D71 -1.04696 0.00000 0.00005 0.00004 0.00009 -1.04687 D72 1.00991 0.00000 0.00004 0.00003 0.00007 1.00999 D73 0.96021 0.00000 -0.00002 0.00011 0.00009 0.96030 D74 3.13004 0.00000 0.00001 0.00009 0.00010 3.13013 D75 -1.09628 0.00000 0.00000 0.00008 0.00008 -1.09619 D76 0.94491 0.00001 -0.00036 0.00037 0.00001 0.94492 D77 -1.19500 -0.00000 -0.00046 0.00037 -0.00009 -1.19509 D78 3.03085 0.00001 -0.00045 0.00041 -0.00003 3.03082 D79 -1.07784 0.00000 0.00001 0.00005 0.00006 -1.07778 D80 1.04561 0.00000 0.00003 0.00003 0.00006 1.04567 D81 3.11710 0.00000 0.00002 0.00004 0.00005 3.11715 D82 -3.09276 -0.00000 -0.00049 0.00025 -0.00024 -3.09299 D83 0.04531 -0.00000 -0.00047 0.00023 -0.00024 0.04507 D84 0.01205 -0.00000 -0.00014 0.00006 -0.00009 0.01196 D85 -3.13307 -0.00000 -0.00013 0.00004 -0.00009 -3.13316 D86 3.09552 0.00000 0.00050 -0.00024 0.00026 3.09578 D87 -0.06960 0.00001 0.00090 -0.00032 0.00057 -0.06902 D88 -0.00820 0.00000 0.00014 -0.00004 0.00010 -0.00810 D89 3.10986 0.00001 0.00053 -0.00011 0.00042 3.11028 D90 -0.00624 -0.00000 0.00003 -0.00007 -0.00003 -0.00627 D91 -3.14105 0.00000 0.00003 0.00001 0.00005 -3.14101 D92 3.13886 -0.00000 0.00002 -0.00005 -0.00003 3.13883 D93 0.00404 0.00000 0.00002 0.00003 0.00005 0.00409 D94 -0.00353 0.00000 0.00008 0.00006 0.00013 -0.00340 D95 -3.13738 0.00000 0.00004 0.00014 0.00018 -3.13719 D96 3.13118 0.00000 0.00008 -0.00002 0.00005 3.13123 D97 -0.00267 0.00000 0.00004 0.00006 0.00011 -0.00257 D98 0.00727 -0.00000 -0.00008 -0.00004 -0.00011 0.00715 D99 -3.12848 -0.00000 -0.00016 0.00004 -0.00012 -3.12859 D100 -3.14139 -0.00000 -0.00005 -0.00012 -0.00016 -3.14155 D101 0.00605 -0.00000 -0.00013 -0.00004 -0.00017 0.00589 D102 -0.00371 -0.00001 -0.00059 -0.00028 -0.00087 -0.00458 D103 -3.13783 -0.00001 -0.00062 -0.00020 -0.00082 -3.13865 D104 -0.00133 0.00000 -0.00003 0.00003 -0.00000 -0.00133 D105 -3.11930 -0.00000 -0.00043 0.00011 -0.00032 -3.11963 D106 3.13424 -0.00000 0.00005 -0.00005 -0.00000 3.13424 D107 0.01627 -0.00001 -0.00034 0.00002 -0.00032 0.01595 D108 -1.06590 0.00001 0.00063 0.00017 0.00080 -1.06510 D109 1.07067 0.00000 0.00064 0.00016 0.00080 1.07147 D110 -3.13931 0.00001 0.00064 0.00016 0.00080 -3.13851 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012584 0.001800 NO RMS Displacement 0.003542 0.001200 NO Predicted change in Energy=-1.138355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118590 0.058219 0.027927 2 8 0 -0.137765 0.145355 1.452856 3 6 0 1.242733 0.176119 1.849576 4 8 0 2.019689 -0.278902 0.710547 5 6 0 1.076845 -0.834954 -0.203572 6 6 0 1.438791 -0.794607 -1.675632 7 6 0 0.163641 -1.264245 -2.431775 8 8 0 -0.984756 -0.489484 -2.075538 9 6 0 -1.344565 -0.499407 -0.677185 10 6 0 -2.593942 0.359452 -0.497931 11 8 0 -3.052458 0.307477 0.842368 12 1 0 -2.309613 0.553334 1.419790 13 1 0 -2.379424 1.389464 -0.827322 14 1 0 -3.401382 -0.028318 -1.125997 15 1 0 -1.557634 -1.520389 -0.337731 16 8 0 -0.016079 -2.623445 -2.170308 17 6 0 -0.960741 -3.255454 -3.025671 18 1 0 -1.960597 -2.818390 -2.917734 19 1 0 -0.649206 -3.178341 -4.077496 20 1 0 -0.987703 -4.307874 -2.735604 21 1 0 0.279629 -1.084484 -3.508715 22 1 0 1.627849 0.248999 -1.973222 23 8 0 2.516952 -1.628828 -2.047090 24 1 0 3.273530 -1.370656 -1.496737 25 1 0 0.846321 -1.872180 0.074593 26 6 0 1.463631 -0.665314 3.079894 27 6 0 2.504522 -0.341478 3.950408 28 6 0 2.785906 -1.123513 5.072698 29 6 0 2.002552 -2.253602 5.335709 30 6 0 0.945323 -2.581818 4.472278 31 6 0 0.682173 -1.796486 3.359207 32 1 0 -0.149109 -2.044571 2.707897 33 1 0 0.342716 -3.455162 4.701283 34 8 0 2.177145 -3.088571 6.399309 35 6 0 3.227747 -2.807635 7.310913 36 1 0 4.208159 -2.833430 6.817244 37 1 0 3.092709 -1.830832 7.793901 38 1 0 3.184578 -3.592772 8.067827 39 1 0 3.601902 -0.842376 5.728326 40 1 0 3.116091 0.536666 3.754111 41 1 0 1.558488 1.213073 2.026601 42 1 0 0.079372 1.056933 -0.394526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427720 0.000000 3 C 2.277171 1.436700 0.000000 4 O 2.269771 2.320696 1.451927 0.000000 5 C 1.510105 2.275970 2.294603 1.426101 0.000000 6 C 2.460663 3.627188 3.661671 2.509431 1.516441 7 C 2.806902 4.143450 4.644249 3.780212 2.446041 8 O 2.339826 3.683745 4.561935 4.102841 2.806030 9 C 1.520245 2.531632 3.678990 3.645906 2.490006 10 C 2.548457 3.143917 4.501608 4.811810 3.871425 11 O 3.055000 2.982350 4.413659 5.107631 4.410248 12 H 2.642537 2.210082 3.598078 4.465255 4.003841 13 H 2.759535 3.431043 4.664548 4.949817 4.157270 14 H 3.480768 4.163153 5.519387 5.729197 4.642849 15 H 2.167154 2.827885 3.937576 3.929048 2.725490 16 O 3.469016 4.561620 5.057828 4.235630 2.874236 17 C 4.584115 5.683309 6.356022 5.630466 4.239672 18 H 4.510520 5.586462 6.477318 5.954502 4.530645 19 H 5.254653 6.472505 7.068381 6.201218 4.845410 20 H 5.239774 6.172264 6.790059 6.095324 4.768093 21 H 3.737939 5.128734 5.588199 4.634538 3.409075 22 H 2.662902 3.855664 3.842839 2.763120 2.147143 23 O 3.754718 4.737602 4.479450 3.110326 2.470365 24 H 3.984064 4.757660 4.208855 2.763358 2.604741 25 H 2.158628 2.634100 2.739203 2.078404 1.098342 26 C 3.513037 2.422582 1.506814 2.464208 3.310518 27 C 4.735645 3.668304 2.504698 3.276534 4.420105 28 C 5.939891 4.822980 3.802492 4.508749 5.553664 29 C 6.165737 5.041080 4.316711 5.029101 5.792506 30 C 5.277686 4.210399 3.817491 4.539637 4.993236 31 C 3.895970 2.842045 2.546445 3.332779 3.711294 32 H 3.406596 2.524090 2.757789 3.436667 3.382719 33 H 5.864888 4.873075 4.704090 5.369063 5.609103 34 O 7.467744 6.347006 5.677270 6.346735 7.063108 35 C 8.511932 7.373171 6.532172 7.170685 8.061348 36 H 8.554369 7.519100 6.521416 6.971855 7.942977 37 H 8.613438 7.385806 6.541045 7.330332 8.307531 38 H 9.427654 8.292731 7.526084 8.152807 8.970180 39 H 6.866418 5.765446 4.652711 5.291409 6.446967 40 H 4.957472 4.004557 2.695685 3.336245 4.658661 41 H 2.853240 2.084822 1.098323 2.042228 3.065953 42 H 1.102309 2.071460 2.676796 2.602014 2.147243 6 7 8 9 10 6 C 0.000000 7 C 1.555094 0.000000 8 O 2.475197 1.430376 0.000000 9 C 2.971718 2.436852 1.443936 0.000000 10 C 4.356807 3.739038 2.408115 1.526667 0.000000 11 O 5.265570 4.851146 3.663976 2.424253 1.417512 12 H 5.044711 4.924950 3.880726 2.537102 1.948355 13 H 4.479795 4.010439 2.652092 2.159007 1.102471 14 H 4.931183 3.992739 2.637117 2.157279 1.093979 15 H 3.360848 2.722759 2.100220 1.096827 2.152534 16 O 2.388723 1.395740 2.345444 2.916475 4.282511 17 C 3.692712 2.362596 2.924708 3.641222 4.703654 18 H 4.146607 2.676549 2.661835 3.282870 4.044163 19 H 3.976288 2.651958 3.369033 4.384327 5.395486 20 H 4.399370 3.268269 3.875022 4.343829 5.419512 21 H 2.188122 1.097984 2.001672 3.316306 4.405358 22 H 1.101552 2.155014 2.716897 3.327923 4.473500 23 O 1.412918 2.412255 3.682509 4.250123 5.698630 24 H 1.931348 3.249158 4.386852 4.770487 6.198235 25 H 2.139036 2.667868 3.144480 2.692519 4.140456 26 C 4.757348 5.694487 5.709990 4.693520 5.505894 27 C 5.743991 6.860282 6.964839 6.021215 6.802452 28 C 6.889330 7.950672 8.106612 7.107141 7.885040 29 C 7.183689 8.043272 8.183074 7.101780 7.873193 30 C 6.421404 7.071985 7.139815 6.008078 6.773511 31 C 5.189011 5.838461 5.832955 4.699207 5.500774 32 H 4.826920 5.207969 5.098809 3.908379 4.694025 33 H 6.996068 7.464093 7.515499 6.364850 7.085694 34 O 8.426869 9.239611 9.411477 8.317631 9.067748 35 C 9.381399 10.329122 10.546301 9.489134 10.242097 36 H 9.162704 10.215910 10.561345 9.614930 10.486890 37 H 9.668571 10.651991 10.762470 9.655123 10.290279 38 H 10.286520 11.170932 11.397438 10.322659 11.062711 39 H 7.713620 8.864923 9.058822 8.100355 8.865616 40 H 5.836757 7.086989 7.201023 6.372385 7.121499 41 H 4.213269 5.287704 5.118040 4.320969 4.934026 42 H 2.630105 3.089555 2.519836 2.128307 2.764739 11 12 13 14 15 11 O 0.000000 12 H 0.972461 0.000000 13 H 2.100366 2.398646 0.000000 14 H 2.027059 2.830426 1.773051 0.000000 15 H 2.639740 2.820404 3.063052 2.499409 0.000000 16 O 5.185183 5.314229 4.846901 4.391531 2.636562 17 C 5.659637 6.007366 5.331103 4.469888 3.254497 18 H 5.010147 5.504948 4.717126 3.615341 2.916093 19 H 6.490887 6.848540 5.867038 5.119421 4.190452 20 H 6.194075 6.530397 6.167502 5.170230 3.720845 21 H 5.654404 5.803170 4.514515 4.510285 3.690621 22 H 5.462256 5.206607 4.321109 5.107628 3.994104 23 O 6.566321 6.330625 5.879831 6.199736 4.419945 24 H 6.950228 6.586300 6.326315 6.818634 4.970499 25 H 4.532203 4.201499 4.675169 4.783746 2.464299 26 C 5.133020 4.298652 5.852992 6.462478 4.641051 27 C 6.400084 5.511861 7.048106 7.794078 6.023211 28 C 7.350504 6.489982 8.234435 8.826426 6.949575 29 C 7.232037 6.465916 8.393843 8.712521 6.737985 30 C 6.124257 5.453574 7.410182 7.533584 5.525180 31 C 4.970775 4.270102 6.086927 6.318140 4.331318 32 H 4.176333 3.616089 5.409684 5.416761 3.396257 33 H 6.369920 5.819886 7.838745 7.727789 5.722441 34 O 8.352334 7.628242 9.645689 9.854712 7.861010 35 C 9.538709 8.755786 10.737173 11.083835 9.113651 36 H 9.913677 9.115044 10.939309 11.352041 9.282355 37 H 9.521515 8.688994 10.707009 11.179752 9.372594 38 H 10.311150 9.569363 11.614839 11.857765 9.871006 39 H 8.335182 7.446979 9.150623 9.833129 7.992344 40 H 6.825084 5.906572 7.205379 8.161624 6.543573 41 H 4.845961 3.970602 4.866533 6.006683 4.772012 42 H 3.449630 3.041809 2.518644 3.718664 3.053785 16 17 18 19 20 16 O 0.000000 17 C 1.422486 0.000000 18 H 2.092319 1.096534 0.000000 19 H 2.084737 1.099698 1.787278 0.000000 20 H 2.025071 1.091995 1.788366 1.786364 0.000000 21 H 2.060869 2.546558 2.893839 2.360187 3.548813 22 H 3.315461 4.482147 4.814346 4.621646 5.309183 23 O 2.724095 3.962055 4.713971 4.067935 4.464745 24 H 3.583951 4.880487 5.613488 5.031491 5.321667 25 H 2.519467 3.845850 4.210478 4.602445 4.146499 26 C 5.795553 7.061468 7.234128 7.874491 7.286789 27 C 7.001711 8.316548 8.558256 9.079704 8.522363 28 C 7.909618 9.174210 9.447164 9.987410 9.238499 29 C 7.781512 8.927345 9.173050 9.823206 8.849166 30 C 6.711928 7.765701 7.944345 8.717626 7.659597 31 C 5.634443 6.752364 6.886836 7.680276 6.800167 32 H 4.914232 5.915977 5.960537 6.897615 5.954619 33 H 6.931035 7.838667 7.984995 8.838976 7.602922 34 O 8.858042 9.935010 10.198097 10.851717 9.744208 35 C 10.022469 11.161942 11.469274 12.035948 10.997875 36 H 9.932994 11.125583 11.524911 11.933495 10.973963 37 H 10.467963 11.641441 11.884877 12.519895 11.560968 38 H 10.770478 11.847496 12.155453 12.742783 11.603164 39 H 8.868507 10.162339 10.469020 10.939963 10.232901 40 H 7.409152 8.773037 9.030098 9.450545 9.078936 41 H 5.900185 7.199980 7.285815 7.836992 7.722858 42 H 4.087505 5.157658 5.054323 5.659739 5.949827 21 22 23 24 25 21 H 0.000000 22 H 2.440003 0.000000 23 O 2.727320 2.078989 0.000000 24 H 3.618480 2.357665 0.970541 0.000000 25 H 3.712372 3.050203 2.711415 2.934612 0.000000 26 C 6.707260 5.137793 5.322012 4.971800 3.296882 27 C 7.819253 6.017193 6.134118 5.596603 4.484932 28 C 8.940000 7.271167 7.142763 6.592142 5.413275 29 C 9.086206 7.734590 7.427023 7.005519 5.400156 30 C 8.147479 7.072753 6.773505 6.520476 4.455672 31 C 6.916455 5.789051 5.711617 5.520567 3.289584 32 H 6.304907 5.507351 5.467232 5.463293 2.820441 33 H 8.545652 7.740891 7.321430 7.165912 4.915862 34 O 10.285226 9.029971 8.578343 8.154805 6.576681 35 C 11.345705 9.904436 9.458702 8.924221 7.675323 36 H 11.185598 9.666005 9.104266 8.493263 7.595347 37 H 11.671315 10.092978 9.859889 9.303786 8.039632 38 H 12.196170 10.863023 10.325422 9.819705 8.504097 39 H 9.819320 8.025075 7.890039 7.251790 6.373258 40 H 7.963811 5.924521 6.221114 5.588745 4.949065 41 H 6.128130 4.114952 5.058657 4.693713 3.719719 42 H 3.784698 2.354319 3.985734 4.160613 3.063983 26 27 28 29 30 26 C 0.000000 27 C 1.395034 0.000000 28 C 2.435083 1.396528 0.000000 29 C 2.811013 2.413970 1.399971 0.000000 30 C 2.424946 2.778952 2.423820 1.403913 0.000000 31 C 1.402941 2.405727 2.795467 2.420519 1.387416 32 H 2.154451 3.389117 3.880070 3.402754 2.144635 33 H 3.415934 3.864226 3.397604 2.145063 1.085499 34 O 4.171306 3.694701 2.447844 1.363416 2.342570 35 C 5.059957 4.230600 2.835683 2.389454 3.649425 36 H 5.118686 4.163046 2.826669 2.719531 4.025950 37 H 5.121933 4.163722 2.828317 2.722111 4.025969 38 H 6.034165 5.290229 3.902176 3.264205 4.354798 39 H 3.408482 2.148519 1.083852 2.168785 3.414781 40 H 2.151732 1.087974 2.145668 3.395146 3.866904 41 H 2.155635 2.648139 4.030496 4.813026 4.556151 42 H 4.117512 5.168690 6.478442 6.891578 6.138091 31 32 33 34 35 31 C 0.000000 32 H 1.084795 0.000000 33 H 2.160464 2.491033 0.000000 34 O 3.625830 4.486415 2.526423 0.000000 35 C 4.808155 5.759616 3.943712 1.419053 0.000000 36 H 5.046370 6.041094 4.450336 2.089207 1.097991 37 H 5.047611 6.035106 4.445807 2.089271 1.098023 38 H 5.626702 6.499173 4.407804 2.013229 1.091431 39 H 3.879159 4.963703 4.301600 2.743273 2.550846 40 H 3.394629 4.291722 4.952114 4.584871 4.883406 41 H 3.406056 3.740628 5.515836 6.165019 6.846639 42 H 4.753513 4.392785 6.811433 8.230556 9.177197 36 37 38 39 40 36 H 0.000000 37 H 1.789774 0.000000 38 H 1.785574 1.785470 0.000000 39 H 2.348954 2.345831 3.634845 0.000000 40 H 4.683262 4.682468 5.972026 2.456684 0.000000 41 H 6.807731 6.699324 7.889025 4.701402 2.422384 42 H 9.175589 9.190742 10.142656 7.314705 5.167546 41 42 41 H 0.000000 42 H 2.841482 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 -1.530233 0.716746 -0.813397 2 8 0 -0.229676 1.305004 -0.783584 3 6 0 0.634369 0.347316 -1.416330 4 8 0 -0.084366 -0.913842 -1.447841 5 6 0 -1.207290 -0.740784 -0.585950 6 6 0 -2.441842 -1.567570 -0.889100 7 6 0 -3.549232 -1.026953 0.059446 8 8 0 -3.726066 0.385968 -0.076044 9 6 0 -2.562415 1.197077 0.194088 10 6 0 -2.949263 2.663405 0.018171 11 8 0 -1.870231 3.513983 0.366809 12 1 0 -1.095293 3.237869 -0.151758 13 1 0 -3.295228 2.828372 -1.015529 14 1 0 -3.778038 2.909260 0.688602 15 1 0 -2.207664 1.038756 1.219815 16 8 0 -3.215355 -1.393357 1.364193 17 6 0 -4.275818 -1.230920 2.298269 18 1 0 -4.589284 -0.183083 2.376790 19 1 0 -5.144330 -1.842938 2.014622 20 1 0 -3.895587 -1.572843 3.263135 21 1 0 -4.523781 -1.443643 -0.227245 22 1 0 -2.769210 -1.363936 -1.920981 23 8 0 -2.297679 -2.955897 -0.669777 24 1 0 -1.544215 -3.247762 -1.207418 25 1 0 -0.913663 -0.915186 0.457948 26 6 0 1.949520 0.251096 -0.687216 27 6 0 3.094563 -0.122079 -1.391301 28 6 0 4.324890 -0.281164 -0.749992 29 6 0 4.414715 -0.054392 0.628568 30 6 0 3.270802 0.332724 1.344511 31 6 0 2.055232 0.481948 0.692557 32 1 0 1.180149 0.801146 1.248545 33 1 0 3.365034 0.515365 2.410377 34 8 0 5.558161 -0.172572 1.361688 35 6 0 6.749686 -0.557495 0.693996 36 1 0 6.651828 -1.549386 0.233388 37 1 0 7.034266 0.171404 -0.076313 38 1 0 7.524788 -0.591471 1.461645 39 1 0 5.194596 -0.571506 -1.327962 40 1 0 3.033270 -0.297588 -2.463274 41 1 0 0.792594 0.622898 -2.467679 42 1 0 -1.964633 0.846247 -1.818190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5031590 0.1356327 0.1254596 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 1928.7411380233 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= 4.22D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513769/Gau-27685.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000242 0.000060 0.000142 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1110.12401186 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 -0.000007885 -0.000013902 -0.000027375 2 8 0.000026372 -0.000002934 0.000018107 3 6 -0.000035011 0.000009139 0.000024440 4 8 0.000006378 -0.000009911 -0.000034845 5 6 0.000014180 -0.000002046 0.000015486 6 6 -0.000007107 0.000008772 0.000002160 7 6 -0.000004133 0.000004841 -0.000003613 8 8 -0.000003096 -0.000001221 -0.000003037 9 6 0.000013679 0.000004113 0.000007072 10 6 0.000005886 -0.000007119 -0.000002326 11 8 -0.000006032 -0.000002959 0.000004115 12 1 -0.000000607 0.000009739 0.000002681 13 1 -0.000000773 0.000003110 0.000002425 14 1 -0.000006791 0.000001879 -0.000001881 15 1 -0.000009896 -0.000002019 0.000001831 16 8 -0.000001403 -0.000001729 -0.000000382 17 6 0.000003849 0.000001165 0.000000736 18 1 -0.000004440 0.000002696 0.000000912 19 1 0.000000059 0.000000040 -0.000003180 20 1 0.000000428 -0.000001435 0.000002228 21 1 0.000001588 -0.000003288 -0.000005588 22 1 0.000006566 0.000000438 -0.000001674 23 8 -0.000002652 -0.000012864 0.000006722 24 1 0.000007447 0.000008807 -0.000005826 25 1 -0.000000531 -0.000005063 0.000003431 26 6 -0.000041884 -0.000018428 -0.000020760 27 6 0.000024905 -0.000003992 0.000029159 28 6 0.000014413 0.000032711 -0.000015342 29 6 -0.000025071 -0.000029775 -0.000009398 30 6 0.000015889 -0.000013199 0.000026391 31 6 0.000010421 0.000027960 -0.000020349 32 1 -0.000005675 -0.000001951 -0.000000355 33 1 -0.000002943 -0.000001521 -0.000001100 34 8 -0.000001335 0.000009990 0.000008848 35 6 -0.000000167 -0.000007640 -0.000003182 36 1 0.000003424 0.000002183 -0.000003423 37 1 0.000000016 0.000003596 0.000002368 38 1 -0.000000027 -0.000001922 0.000000873 39 1 0.000002217 -0.000002627 0.000004346 40 1 0.000000768 0.000004874 -0.000003355 41 1 0.000006678 0.000003343 -0.000002606 42 1 0.000002294 0.000008149 0.000005266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041884 RMS 0.000011732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031060 RMS 0.000005426 Search for a local minimum. Step number 18 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 8 9 10 11 12 13 14 15 16 17 18 DE= -2.39D-07 DEPred=-1.14D-07 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.08D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00346 0.00401 0.00519 0.00706 Eigenvalues --- 0.01078 0.01288 0.01364 0.01407 0.01469 Eigenvalues --- 0.01639 0.01900 0.01927 0.02647 0.02774 Eigenvalues --- 0.02809 0.02825 0.02839 0.02845 0.02849 Eigenvalues --- 0.02910 0.02925 0.03065 0.04325 0.04487 Eigenvalues --- 0.04713 0.05114 0.05162 0.05295 0.05471 Eigenvalues --- 0.05827 0.05878 0.06449 0.06545 0.06921 Eigenvalues --- 0.07203 0.07456 0.07748 0.08258 0.09107 Eigenvalues --- 0.09814 0.10058 0.10113 0.10200 0.10606 Eigenvalues --- 0.10668 0.11725 0.13503 0.14473 0.14872 Eigenvalues --- 0.15469 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16014 0.16060 0.16100 Eigenvalues --- 0.16120 0.16464 0.16673 0.17169 0.18187 Eigenvalues --- 0.19392 0.19687 0.21375 0.21999 0.22885 Eigenvalues --- 0.23823 0.23989 0.24065 0.24489 0.24961 Eigenvalues --- 0.25035 0.25439 0.26717 0.28195 0.29329 Eigenvalues --- 0.30559 0.31086 0.31371 0.31542 0.31585 Eigenvalues --- 0.31698 0.31760 0.31801 0.31947 0.31959 Eigenvalues --- 0.31965 0.31993 0.32022 0.32056 0.32084 Eigenvalues --- 0.33005 0.33271 0.33359 0.33482 0.34709 Eigenvalues --- 0.35552 0.36437 0.36960 0.37954 0.40274 Eigenvalues --- 0.42413 0.43105 0.43168 0.43609 0.44555 Eigenvalues --- 0.45876 0.49773 0.50266 0.50502 0.52853 Eigenvalues --- 0.56056 0.56777 0.58721 0.59288 0.60240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.68699068D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68456 0.97363 -0.65819 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078684 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69800 0.00001 -0.00004 0.00008 0.00004 2.69804 R2 2.85368 0.00000 0.00001 0.00004 0.00005 2.85373 R3 2.87285 -0.00000 0.00001 -0.00004 -0.00003 2.87282 R4 2.08306 0.00001 -0.00002 0.00002 -0.00000 2.08306 R5 2.71497 -0.00002 0.00006 -0.00010 -0.00004 2.71493 R6 2.74374 0.00003 -0.00013 0.00015 0.00003 2.74377 R7 2.84747 -0.00000 0.00003 -0.00000 0.00003 2.84749 R8 2.07553 0.00000 0.00000 -0.00000 0.00000 2.07553 R9 2.69494 -0.00001 0.00008 -0.00008 0.00000 2.69494 R10 2.86566 0.00000 0.00001 -0.00000 0.00001 2.86566 R11 2.07557 0.00001 -0.00002 0.00001 -0.00001 2.07556 R12 2.93870 0.00001 -0.00003 -0.00002 -0.00005 2.93865 R13 2.08163 0.00000 -0.00001 -0.00000 -0.00001 2.08162 R14 2.67003 0.00001 -0.00002 0.00010 0.00008 2.67011 R15 2.70302 0.00000 -0.00001 0.00003 0.00002 2.70304 R16 2.63757 -0.00000 -0.00001 0.00004 0.00003 2.63760 R17 2.07489 0.00001 -0.00001 0.00001 -0.00001 2.07488 R18 2.72864 0.00001 -0.00002 0.00001 -0.00001 2.72863 R19 2.88498 0.00001 -0.00002 0.00004 0.00002 2.88500 R20 2.07270 0.00000 -0.00001 0.00002 0.00000 2.07271 R21 2.67871 0.00001 -0.00002 0.00002 0.00000 2.67871 R22 2.08337 0.00000 -0.00000 -0.00000 -0.00000 2.08337 R23 2.06732 0.00001 -0.00001 0.00002 0.00000 2.06733 R24 1.83768 0.00000 -0.00001 0.00001 0.00001 1.83769 R25 2.68811 -0.00000 0.00001 -0.00002 -0.00001 2.68810 R26 2.07215 0.00000 -0.00001 0.00002 0.00000 2.07215 R27 2.07813 0.00000 -0.00001 0.00001 0.00000 2.07813 R28 2.06357 0.00000 -0.00001 0.00001 0.00000 2.06357 R29 1.83406 0.00001 -0.00001 0.00002 0.00000 1.83406 R30 2.63623 0.00003 -0.00008 0.00012 0.00004 2.63627 R31 2.65117 -0.00001 0.00002 -0.00009 -0.00006 2.65111 R32 2.63906 -0.00001 0.00003 -0.00006 -0.00003 2.63902 R33 2.05597 0.00000 -0.00001 0.00001 0.00000 2.05597 R34 2.64556 0.00003 -0.00007 0.00011 0.00003 2.64559 R35 2.04818 0.00000 -0.00001 0.00001 0.00000 2.04819 R36 2.65301 -0.00001 0.00002 -0.00008 -0.00006 2.65295 R37 2.57648 0.00000 0.00000 0.00001 0.00002 2.57650 R38 2.62184 0.00003 -0.00006 0.00012 0.00006 2.62189 R39 2.05130 0.00000 -0.00001 0.00001 -0.00000 2.05129 R40 2.04997 0.00001 -0.00002 0.00002 -0.00000 2.04996 R41 2.68162 -0.00000 0.00000 -0.00002 -0.00001 2.68161 R42 2.07490 0.00000 -0.00001 0.00002 0.00000 2.07490 R43 2.07496 0.00000 -0.00001 0.00002 0.00001 2.07497 R44 2.06251 0.00000 -0.00000 0.00001 0.00000 2.06251 A1 1.77188 -0.00000 0.00006 -0.00009 -0.00002 1.77186 A2 2.06515 -0.00000 0.00002 -0.00006 -0.00003 2.06512 A3 1.90669 -0.00000 0.00001 -0.00006 -0.00005 1.90664 A4 1.92873 0.00001 -0.00006 0.00017 0.00011 1.92884 A5 1.91236 -0.00000 -0.00001 -0.00005 -0.00006 1.91230 A6 1.87486 0.00000 -0.00003 0.00007 0.00004 1.87490 A7 1.83796 0.00000 -0.00004 0.00003 -0.00001 1.83795 A8 1.86591 -0.00000 0.00006 -0.00006 0.00000 1.86592 A9 1.93304 -0.00000 0.00002 -0.00004 -0.00002 1.93302 A10 1.91874 0.00000 -0.00015 0.00018 0.00003 1.91877 A11 1.96827 0.00000 -0.00013 0.00013 0.00001 1.96828 A12 1.84261 -0.00000 0.00012 -0.00016 -0.00004 1.84257 A13 1.93207 0.00000 0.00007 -0.00005 0.00002 1.93209 A14 1.84550 -0.00000 0.00003 -0.00005 -0.00002 1.84548 A15 1.76653 0.00000 0.00002 -0.00008 -0.00006 1.76647 A16 1.89866 -0.00000 0.00001 -0.00009 -0.00008 1.89858 A17 1.93219 0.00000 0.00000 0.00002 0.00002 1.93221 A18 2.04211 -0.00000 0.00007 -0.00005 0.00001 2.04212 A19 1.92265 -0.00000 -0.00007 0.00009 0.00002 1.92267 A20 1.89765 0.00000 -0.00002 0.00010 0.00008 1.89773 A21 1.84238 0.00000 0.00000 0.00006 0.00006 1.84244 A22 1.90543 0.00000 -0.00004 0.00002 -0.00002 1.90541 A23 2.00604 -0.00000 0.00002 0.00002 0.00004 2.00608 A24 1.87076 -0.00000 0.00000 0.00006 0.00006 1.87082 A25 1.89607 0.00000 -0.00005 -0.00004 -0.00009 1.89598 A26 1.93625 -0.00000 0.00006 -0.00011 -0.00005 1.93620 A27 1.95375 -0.00000 0.00001 0.00004 0.00005 1.95379 A28 1.88451 -0.00000 -0.00002 0.00000 -0.00002 1.88449 A29 1.91862 0.00000 -0.00000 0.00000 0.00000 1.91862 A30 1.95782 0.00000 -0.00002 0.00002 -0.00001 1.95781 A31 1.81359 0.00000 -0.00001 0.00002 0.00001 1.81360 A32 1.93561 -0.00000 0.00005 -0.00008 -0.00003 1.93558 A33 2.02365 0.00000 -0.00004 0.00002 -0.00001 2.02363 A34 1.81904 -0.00000 -0.00001 0.00001 -0.00000 1.81903 A35 1.98138 0.00001 -0.00002 0.00003 0.00001 1.98139 A36 1.93323 0.00000 -0.00007 0.00007 0.00000 1.93323 A37 1.88996 -0.00000 0.00005 0.00000 0.00005 1.89000 A38 1.93320 0.00000 -0.00003 0.00003 0.00000 1.93320 A39 1.90536 -0.00001 0.00008 -0.00013 -0.00005 1.90531 A40 1.93382 0.00002 -0.00004 0.00004 0.00000 1.93383 A41 1.90845 0.00000 -0.00002 0.00006 0.00004 1.90850 A42 1.91474 -0.00000 -0.00003 0.00001 -0.00002 1.91472 A43 1.96027 -0.00001 0.00005 -0.00007 -0.00002 1.96025 A44 1.86617 -0.00001 0.00003 -0.00002 0.00000 1.86618 A45 1.87889 -0.00000 0.00001 -0.00003 -0.00001 1.87888 A46 1.88081 0.00000 -0.00000 0.00000 0.00000 1.88081 A47 1.98836 -0.00000 -0.00000 -0.00001 -0.00001 1.98835 A48 1.94901 -0.00000 0.00000 0.00000 0.00001 1.94901 A49 1.93462 0.00000 -0.00000 0.00001 0.00001 1.93463 A50 1.85966 -0.00000 0.00001 -0.00001 -0.00001 1.85966 A51 1.90130 0.00000 0.00000 -0.00001 -0.00000 1.90129 A52 1.91291 0.00000 -0.00001 0.00001 0.00000 1.91291 A53 1.90566 0.00000 -0.00000 -0.00000 -0.00001 1.90566 A54 1.86368 0.00000 0.00000 -0.00002 -0.00001 1.86366 A55 2.08204 -0.00001 0.00001 -0.00009 -0.00008 2.08196 A56 2.13075 0.00001 -0.00002 0.00010 0.00008 2.13083 A57 2.06979 0.00000 0.00002 -0.00002 -0.00000 2.06979 A58 2.11978 -0.00000 -0.00002 0.00001 -0.00001 2.11977 A59 2.08771 -0.00000 0.00005 -0.00004 0.00001 2.08771 A60 2.07570 0.00000 -0.00003 0.00003 0.00000 2.07570 A61 2.08319 -0.00000 0.00002 -0.00001 0.00001 2.08320 A62 2.08583 0.00001 -0.00005 0.00005 -0.00000 2.08582 A63 2.11415 -0.00000 0.00004 -0.00004 -0.00000 2.11414 A64 2.08811 0.00000 -0.00001 0.00001 -0.00000 2.08811 A65 2.17639 -0.00001 0.00003 -0.00005 -0.00002 2.17637 A66 2.01865 0.00000 -0.00002 0.00005 0.00003 2.01868 A67 2.09891 -0.00000 0.00001 -0.00001 0.00000 2.09891 A68 2.06735 0.00000 -0.00003 0.00008 0.00005 2.06740 A69 2.11691 -0.00000 0.00002 -0.00007 -0.00005 2.11685 A70 2.10652 0.00000 -0.00001 0.00002 0.00000 2.10652 A71 2.08484 0.00000 -0.00006 0.00008 0.00002 2.08486 A72 2.09159 -0.00000 0.00008 -0.00010 -0.00002 2.09158 A73 2.06542 0.00000 -0.00002 0.00003 0.00001 2.06543 A74 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94722 A75 1.94727 0.00000 -0.00000 0.00001 0.00001 1.94728 A76 1.84815 -0.00000 0.00001 -0.00000 0.00001 1.84816 A77 1.90549 -0.00000 0.00001 -0.00002 -0.00001 1.90549 A78 1.90734 0.00000 -0.00001 0.00001 -0.00000 1.90734 A79 1.90713 0.00000 -0.00001 0.00000 -0.00001 1.90712 D1 0.63941 -0.00000 -0.00004 0.00008 0.00004 0.63945 D2 2.75242 0.00000 -0.00004 0.00019 0.00015 2.75257 D3 -1.37948 0.00000 -0.00005 0.00019 0.00014 -1.37934 D4 -0.76477 0.00000 0.00015 -0.00026 -0.00011 -0.76489 D5 -2.92559 0.00000 0.00006 -0.00012 -0.00006 -2.92565 D6 1.27341 0.00000 0.00008 -0.00019 -0.00011 1.27330 D7 -2.97063 0.00000 0.00011 -0.00023 -0.00012 -2.97076 D8 1.15173 0.00000 0.00002 -0.00009 -0.00007 1.15166 D9 -0.93245 0.00000 0.00004 -0.00016 -0.00012 -0.93257 D10 1.24994 -0.00000 0.00019 -0.00039 -0.00020 1.24974 D11 -0.91089 -0.00000 0.00010 -0.00024 -0.00014 -0.91103 D12 -2.99506 -0.00000 0.00012 -0.00032 -0.00020 -2.99526 D13 -3.11093 -0.00000 -0.00015 0.00012 -0.00003 -3.11096 D14 1.11966 -0.00000 -0.00019 0.00010 -0.00009 1.11957 D15 -1.03119 0.00000 -0.00023 0.00019 -0.00003 -1.03123 D16 -1.08024 -0.00000 -0.00009 0.00010 0.00000 -1.08023 D17 -3.13283 0.00000 -0.00013 0.00008 -0.00006 -3.13289 D18 0.99950 0.00000 -0.00017 0.00017 0.00000 0.99950 D19 1.00517 0.00000 -0.00016 0.00018 0.00002 1.00518 D20 -1.04743 0.00000 -0.00020 0.00015 -0.00004 -1.04747 D21 3.08490 0.00000 -0.00024 0.00025 0.00001 3.08492 D22 -0.28323 0.00000 -0.00009 0.00015 0.00006 -0.28317 D23 -2.43383 -0.00000 0.00001 0.00005 0.00006 -2.43377 D24 1.70866 -0.00000 0.00001 0.00002 0.00003 1.70869 D25 -0.21589 -0.00000 0.00019 -0.00033 -0.00014 -0.21603 D26 1.91271 -0.00000 0.00019 -0.00035 -0.00016 1.91254 D27 -2.25870 -0.00000 0.00028 -0.00044 -0.00016 -2.25887 D28 -2.65492 -0.00000 -0.00099 -0.00019 -0.00118 -2.65610 D29 0.52464 -0.00000 -0.00106 -0.00013 -0.00119 0.52345 D30 1.53798 -0.00000 -0.00100 -0.00017 -0.00117 1.53681 D31 -1.56564 -0.00000 -0.00107 -0.00012 -0.00118 -1.56682 D32 -0.52200 0.00000 -0.00111 -0.00003 -0.00114 -0.52314 D33 2.65756 0.00000 -0.00118 0.00003 -0.00115 2.65641 D34 0.59478 0.00000 -0.00022 0.00037 0.00015 0.59493 D35 2.65431 -0.00000 -0.00016 0.00018 0.00002 2.65432 D36 -1.45039 -0.00000 -0.00020 0.00035 0.00015 -1.45024 D37 -1.01354 0.00000 0.00002 0.00007 0.00009 -1.01344 D38 0.99243 0.00000 0.00001 0.00018 0.00019 0.99262 D39 -3.10253 -0.00000 0.00007 0.00007 0.00013 -3.10239 D40 -3.00012 0.00000 -0.00005 0.00027 0.00022 -2.99990 D41 -0.99415 0.00000 -0.00006 0.00037 0.00031 -0.99384 D42 1.19407 -0.00000 -0.00000 0.00026 0.00026 1.19434 D43 1.09206 0.00000 0.00002 0.00010 0.00012 1.09217 D44 3.09803 0.00000 0.00000 0.00021 0.00021 3.09824 D45 -0.99693 -0.00000 0.00006 0.00010 0.00016 -0.99677 D46 0.95077 0.00000 -0.00003 0.00002 -0.00000 0.95076 D47 -1.21258 0.00000 0.00001 -0.00002 -0.00001 -1.21259 D48 2.95694 0.00000 -0.00003 0.00007 0.00004 2.95698 D49 -1.07895 -0.00000 0.00002 -0.00006 -0.00004 -1.07898 D50 3.04090 -0.00000 0.00006 -0.00010 -0.00005 3.04085 D51 0.92722 -0.00000 0.00002 -0.00001 0.00000 0.92723 D52 3.11089 -0.00000 -0.00003 0.00006 0.00003 3.11093 D53 0.94755 -0.00000 0.00001 0.00002 0.00003 0.94757 D54 -1.16612 0.00000 -0.00003 0.00011 0.00007 -1.16605 D55 -0.98627 -0.00001 -0.00063 -0.00035 -0.00098 -0.98725 D56 -3.04525 -0.00001 -0.00061 -0.00041 -0.00102 -3.04627 D57 1.18583 -0.00001 -0.00063 -0.00039 -0.00101 1.18482 D58 -1.03199 0.00000 -0.00004 0.00009 0.00005 -1.03195 D59 1.08969 0.00000 -0.00008 0.00013 0.00005 1.08975 D60 -3.10156 0.00000 -0.00004 0.00005 0.00002 -3.10155 D61 -2.90852 0.00000 -0.00010 0.00016 0.00006 -2.90846 D62 1.21378 0.00000 -0.00008 0.00010 0.00002 1.21380 D63 -0.80546 0.00000 -0.00009 0.00012 0.00003 -0.80543 D64 1.04063 -0.00000 0.00011 -0.00019 -0.00008 1.04055 D65 -3.12791 0.00000 0.00010 -0.00015 -0.00005 -3.12796 D66 -1.03912 -0.00000 0.00021 -0.00029 -0.00008 -1.03920 D67 -1.20575 -0.00000 0.00004 0.00001 0.00004 -1.20571 D68 0.96408 -0.00000 0.00006 -0.00000 0.00005 0.96414 D69 3.02094 -0.00000 0.00004 0.00001 0.00005 3.02099 D70 3.06648 0.00000 0.00004 -0.00002 0.00001 3.06650 D71 -1.04687 0.00000 0.00006 -0.00003 0.00002 -1.04685 D72 1.00999 -0.00000 0.00004 -0.00002 0.00002 1.01001 D73 0.96030 0.00000 -0.00001 0.00002 0.00001 0.96031 D74 3.13013 0.00000 0.00001 0.00001 0.00002 3.13016 D75 -1.09619 0.00000 0.00000 0.00002 0.00002 -1.09617 D76 0.94492 0.00001 -0.00066 0.00072 0.00006 0.94498 D77 -1.19509 0.00000 -0.00064 0.00066 0.00002 -1.19507 D78 3.03082 0.00001 -0.00070 0.00074 0.00004 3.03086 D79 -1.07778 0.00000 -0.00001 0.00004 0.00003 -1.07775 D80 1.04567 0.00000 -0.00000 0.00004 0.00004 1.04571 D81 3.11715 0.00000 -0.00000 0.00004 0.00003 3.11718 D82 -3.09299 0.00000 -0.00008 0.00008 -0.00001 -3.09300 D83 0.04507 0.00000 -0.00007 0.00006 -0.00001 0.04506 D84 0.01196 0.00000 -0.00001 0.00002 0.00001 0.01197 D85 -3.13316 0.00000 -0.00001 0.00001 0.00000 -3.13316 D86 3.09578 -0.00000 0.00010 -0.00007 0.00002 3.09580 D87 -0.06902 -0.00000 0.00016 -0.00007 0.00009 -0.06893 D88 -0.00810 0.00000 0.00003 -0.00001 0.00001 -0.00809 D89 3.11028 -0.00000 0.00009 -0.00001 0.00008 3.11036 D90 -0.00627 -0.00000 0.00002 -0.00005 -0.00003 -0.00630 D91 -3.14101 0.00000 -0.00001 0.00001 0.00001 -3.14100 D92 3.13883 -0.00000 0.00001 -0.00003 -0.00003 3.13881 D93 0.00409 -0.00000 -0.00001 0.00003 0.00001 0.00411 D94 -0.00340 0.00000 -0.00003 0.00006 0.00003 -0.00337 D95 -3.13719 0.00000 -0.00005 0.00011 0.00007 -3.13713 D96 3.13123 -0.00000 -0.00001 0.00000 -0.00001 3.13122 D97 -0.00257 0.00000 -0.00003 0.00005 0.00002 -0.00254 D98 0.00715 -0.00000 0.00004 -0.00005 -0.00001 0.00714 D99 -3.12859 0.00000 -0.00002 0.00001 -0.00001 -3.12860 D100 -3.14155 -0.00000 0.00006 -0.00010 -0.00004 3.14159 D101 0.00589 -0.00000 -0.00001 -0.00004 -0.00004 0.00585 D102 -0.00458 -0.00000 -0.00012 -0.00034 -0.00046 -0.00504 D103 -3.13865 -0.00000 -0.00014 -0.00029 -0.00043 -3.13908 D104 -0.00133 0.00000 -0.00004 0.00003 -0.00001 -0.00134 D105 -3.11963 0.00000 -0.00010 0.00002 -0.00008 -3.11970 D106 3.13424 -0.00000 0.00003 -0.00004 -0.00001 3.13423 D107 0.01595 0.00000 -0.00004 -0.00004 -0.00008 0.01587 D108 -1.06510 0.00000 0.00017 0.00023 0.00040 -1.06470 D109 1.07147 0.00000 0.00018 0.00022 0.00040 1.07188 D110 -3.13851 0.00000 0.00017 0.00023 0.00040 -3.13812 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003459 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-2.859050D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118748 0.058146 0.027931 2 8 0 -0.138143 0.145328 1.452874 3 6 0 1.242275 0.176350 1.849768 4 8 0 2.019479 -0.278501 0.710821 5 6 0 1.076868 -0.834886 -0.203336 6 6 0 1.438906 -0.794541 -1.675377 7 6 0 0.163910 -1.264266 -2.431664 8 8 0 -0.984637 -0.489626 -2.075607 9 6 0 -1.344606 -0.499545 -0.677302 10 6 0 -2.594076 0.359216 -0.498139 11 8 0 -3.052685 0.307215 0.842128 12 1 0 -2.309916 0.553198 1.419601 13 1 0 -2.379669 1.389253 -0.827521 14 1 0 -3.401431 -0.028648 -1.126261 15 1 0 -1.557665 -1.520533 -0.337855 16 8 0 -0.015711 -2.623499 -2.170214 17 6 0 -0.960156 -3.255602 -3.025739 18 1 0 -1.960071 -2.818621 -2.918005 19 1 0 -0.648432 -3.178499 -4.077510 20 1 0 -0.987083 -4.308017 -2.735647 21 1 0 0.280033 -1.084532 -3.508592 22 1 0 1.627997 0.249064 -1.972929 23 8 0 2.517146 -1.628740 -2.046824 24 1 0 3.273941 -1.369936 -1.497065 25 1 0 0.846504 -1.872112 0.074941 26 6 0 1.463150 -0.665086 3.080107 27 6 0 2.504782 -0.341849 3.949993 28 6 0 2.786199 -1.123868 5.072263 29 6 0 2.002119 -2.253315 5.335955 30 6 0 0.944194 -2.580904 4.473192 31 6 0 0.681019 -1.795590 3.360075 32 1 0 -0.150767 -2.043242 2.709247 33 1 0 0.341022 -3.453733 4.702666 34 8 0 2.176662 -3.088149 6.399681 35 6 0 3.228310 -2.808095 7.310339 36 1 0 4.208260 -2.834726 6.815797 37 1 0 3.094539 -1.831172 7.793443 38 1 0 3.185156 -3.593184 8.067307 39 1 0 3.602763 -0.843208 5.727389 40 1 0 3.116902 0.535798 3.753185 41 1 0 1.557849 1.213353 2.026838 42 1 0 0.079240 1.056872 -0.394479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427740 0.000000 3 C 2.277158 1.436677 0.000000 4 O 2.269733 2.320691 1.451942 0.000000 5 C 1.510129 2.275984 2.294601 1.426101 0.000000 6 C 2.460614 3.627174 3.661685 2.509443 1.516444 7 C 2.806827 4.143408 4.644234 3.780223 2.446080 8 O 2.339805 3.683734 4.561932 4.102861 2.806137 9 C 1.520230 2.531613 3.678977 3.645931 2.490107 10 C 2.548458 3.143853 4.501522 4.811773 3.871514 11 O 3.054985 2.982243 4.413518 5.107558 4.410283 12 H 2.642544 2.209992 3.597932 4.465171 4.003874 13 H 2.759602 3.431034 4.664492 4.949788 4.157409 14 H 3.480761 4.163082 5.519309 5.729185 4.642948 15 H 2.167143 2.827870 3.937610 3.929164 2.725615 16 O 3.468959 4.561596 5.057859 4.235727 2.874278 17 C 4.584080 5.683310 6.356065 5.630563 4.239728 18 H 4.510521 5.586502 6.477386 5.954613 4.530743 19 H 5.254625 6.472509 7.068409 6.201279 4.845452 20 H 5.239728 6.172252 6.790112 6.095454 4.768137 21 H 3.737878 5.128701 5.588180 4.634523 3.409103 22 H 2.662894 3.855663 3.842796 2.762987 2.147125 23 O 3.754748 4.737696 4.479629 3.110535 2.470436 24 H 3.984391 4.758202 4.209508 2.763995 2.605215 25 H 2.158661 2.634064 2.739131 2.078415 1.098337 26 C 3.513011 2.422559 1.506829 2.464237 3.310445 27 C 4.735555 3.668514 2.504675 3.275937 4.419521 28 C 5.939795 4.823132 3.802465 4.508290 5.553131 29 C 6.165716 5.041084 4.316728 5.029121 5.792390 30 C 5.277763 4.210239 3.817546 4.540125 4.993606 31 C 3.896043 2.841761 2.546485 3.333404 3.711812 32 H 3.406804 2.523583 2.757872 3.437730 3.383838 33 H 5.864967 4.872780 4.704125 5.369744 5.609696 34 O 7.467749 6.347014 5.677300 6.346807 7.063043 35 C 8.511851 7.373303 6.532158 7.170339 8.060867 36 H 8.553762 7.518835 6.521126 6.971067 7.941864 37 H 8.613821 7.386447 6.541277 7.330080 8.307350 38 H 9.427596 8.292858 7.526085 8.152534 8.969761 39 H 6.866288 5.765679 4.652671 5.290712 6.446217 40 H 4.957328 4.004898 2.695631 3.335176 4.657743 41 H 2.853263 2.084826 1.098324 2.042212 3.065991 42 H 1.102308 2.071444 2.676679 2.601814 2.147218 6 7 8 9 10 6 C 0.000000 7 C 1.555065 0.000000 8 O 2.475221 1.430386 0.000000 9 C 2.971720 2.436844 1.443929 0.000000 10 C 4.356833 3.739078 2.408160 1.526678 0.000000 11 O 5.265557 4.851160 3.664008 2.424265 1.417512 12 H 5.044696 4.924961 3.880763 2.537143 1.948359 13 H 4.479881 4.010516 2.652172 2.159045 1.102470 14 H 4.931225 3.992804 2.637167 2.157275 1.093982 15 H 3.360873 2.722780 2.100217 1.096830 2.152509 16 O 2.388695 1.395755 2.345459 2.916492 4.282568 17 C 3.692668 2.362597 2.924718 3.641265 4.703761 18 H 4.146573 2.676535 2.661827 3.282935 4.044300 19 H 3.976240 2.651979 3.369078 4.384389 5.395633 20 H 4.399331 3.268273 3.875018 4.343854 5.419587 21 H 2.188095 1.097981 2.001686 3.316302 4.405421 22 H 1.101546 2.155031 2.716995 3.327977 4.473594 23 O 1.412962 2.412190 3.682512 4.250153 5.698683 24 H 1.931379 3.249144 4.386929 4.770804 6.198504 25 H 2.139092 2.668048 3.144710 2.692726 4.140632 26 C 4.757307 5.694441 5.709976 4.693508 5.505826 27 C 5.743327 6.859743 6.964605 6.021172 6.802626 28 C 6.888708 7.950159 8.106386 7.107097 7.885193 29 C 7.183593 8.043205 8.183065 7.101798 7.873181 30 C 6.421895 7.072441 7.140070 6.008182 6.773314 31 C 5.189631 5.839003 5.833231 4.699287 5.500477 32 H 4.828172 5.209107 5.099401 3.908576 4.693494 33 H 6.996863 7.464838 7.515869 6.364953 7.085320 34 O 8.426830 9.239609 9.411515 8.317685 9.067755 35 C 9.380802 10.328629 10.546098 9.489118 10.242283 36 H 9.161425 10.214629 10.560432 9.614256 10.486501 37 H 9.668209 10.651891 10.762786 9.655711 10.291184 38 H 10.285994 11.170505 11.397277 10.322670 11.062904 39 H 7.712690 8.864150 9.058477 8.100286 8.865880 40 H 5.835645 7.086096 7.200620 6.372300 7.121812 41 H 4.213333 5.287713 5.118049 4.320953 4.933918 42 H 2.630042 3.089495 2.519858 2.128324 2.764795 11 12 13 14 15 11 O 0.000000 12 H 0.972465 0.000000 13 H 2.100353 2.398627 0.000000 14 H 2.027063 2.830435 1.773044 0.000000 15 H 2.639717 2.820442 3.063057 2.499355 0.000000 16 O 5.185219 5.314278 4.846988 4.391604 2.636606 17 C 5.659747 6.007483 5.331215 4.470019 3.254566 18 H 5.010316 5.505124 4.717244 3.615497 2.916185 19 H 6.491030 6.848673 5.867194 5.119613 4.190534 20 H 6.194155 6.530496 6.167586 5.170319 3.720892 21 H 5.654443 5.803195 4.514616 4.510384 3.690637 22 H 5.462299 5.206622 4.321270 5.107750 3.994169 23 O 6.566352 6.330678 5.879947 6.199781 4.419997 24 H 6.950601 6.586717 6.326509 6.818881 4.971003 25 H 4.532297 4.201574 4.675375 4.783952 2.464556 26 C 5.132901 4.298548 5.852958 6.462409 4.641075 27 C 6.400433 5.512287 7.048348 7.794215 6.023157 28 C 7.350823 6.490368 8.234647 8.826549 6.949524 29 C 7.232001 6.465910 8.393855 8.712504 6.738038 30 C 6.123797 5.453095 7.409977 7.533414 5.525383 31 C 4.970149 4.269419 6.086624 6.317886 4.331518 32 H 4.175153 3.614777 5.409136 5.416320 3.396678 33 H 6.369123 5.819062 7.838344 7.727455 5.722686 34 O 8.352302 7.628236 9.645710 9.854717 7.861107 35 C 9.539067 8.756199 10.737407 11.083997 9.113630 36 H 9.913517 9.115019 10.939064 11.351553 9.281580 37 H 9.522701 8.690179 10.707899 11.180690 9.373234 38 H 10.311497 9.569759 11.615072 11.857939 9.871017 39 H 8.335720 7.447601 9.150968 9.833349 7.992245 40 H 6.825709 5.907306 7.205799 8.161878 6.543446 41 H 4.845786 3.970409 4.866452 6.006584 4.772037 42 H 3.449658 3.041815 2.518777 3.718727 3.053799 16 17 18 19 20 16 O 0.000000 17 C 1.422481 0.000000 18 H 2.092319 1.096535 0.000000 19 H 2.084740 1.099700 1.787277 0.000000 20 H 2.025063 1.091996 1.788368 1.786363 0.000000 21 H 2.060859 2.546519 2.893773 2.360173 3.548786 22 H 3.315466 4.482145 4.814363 4.621643 5.309178 23 O 2.723993 3.961891 4.713835 4.067717 4.464597 24 H 3.584183 4.880590 5.613612 5.031363 5.321911 25 H 2.519667 3.846074 4.210757 4.602644 4.146695 26 C 5.795539 7.061482 7.234190 7.874484 7.286809 27 C 7.001124 8.316044 8.557962 9.079105 8.521818 28 C 7.909049 9.173718 9.446886 9.986818 9.237961 29 C 7.781468 8.927350 9.173134 9.823172 8.849175 30 C 6.712531 7.766320 7.944876 8.718262 7.660294 31 C 5.635154 6.753052 6.887397 7.680986 6.800932 32 H 4.915697 5.917347 5.961608 6.899026 5.956132 33 H 6.932029 7.839679 7.985802 8.840038 7.604089 34 O 8.858075 9.935099 10.198258 10.851767 9.744310 35 C 10.021907 11.161452 11.469021 12.035341 10.997324 36 H 9.931512 11.124095 11.523692 11.931881 10.972341 37 H 10.467850 11.641488 11.885254 12.519770 11.560975 38 H 10.769989 11.847077 12.155262 12.742250 11.602688 39 H 8.867633 10.161551 10.468535 10.939026 10.232037 40 H 7.408177 8.772168 9.029538 9.449526 9.078005 41 H 5.900234 7.200030 7.285880 7.837034 7.722918 42 H 4.087467 5.157646 5.054347 5.659735 5.949803 21 22 23 24 25 21 H 0.000000 22 H 2.440030 0.000000 23 O 2.727197 2.078989 0.000000 24 H 3.618174 2.357273 0.970543 0.000000 25 H 3.712530 3.050228 2.711487 2.935275 0.000000 26 C 6.707209 5.137705 5.322120 4.972553 3.296693 27 C 7.818668 6.016554 6.133356 5.596339 4.484151 28 C 8.939434 7.270564 7.142036 6.592004 5.412532 29 C 9.086124 7.734446 7.427030 7.006287 5.399910 30 C 8.147951 7.073102 6.774320 6.522127 4.456068 31 C 6.917006 5.789500 5.712597 5.522340 3.290189 32 H 6.306048 5.508306 5.468984 5.465806 2.821950 33 H 8.546438 7.741484 7.322687 7.168047 4.916592 34 O 10.285210 9.029873 8.578418 8.155665 6.576503 35 C 11.345143 9.903852 9.457967 8.924167 7.674636 36 H 11.184237 9.664844 9.102764 8.492481 7.593890 37 H 11.671114 10.092578 9.859271 9.303680 8.039316 38 H 12.195675 10.862501 10.324772 9.819772 8.503487 39 H 9.818458 8.024191 7.888854 7.251090 6.372266 40 H 7.962832 5.923465 6.219730 5.587631 4.947951 41 H 6.128137 4.114961 5.058900 4.694278 3.719678 42 H 3.784657 2.354295 3.985743 4.160674 3.063984 26 27 28 29 30 26 C 0.000000 27 C 1.395056 0.000000 28 C 2.435082 1.396510 0.000000 29 C 2.811016 2.413973 1.399988 0.000000 30 C 2.424946 2.778946 2.423803 1.403881 0.000000 31 C 1.402908 2.405718 2.795457 2.420521 1.387447 32 H 2.154432 3.389119 3.880059 3.402741 2.144649 33 H 3.415908 3.864221 3.397612 2.145065 1.085498 34 O 4.171319 3.694699 2.447851 1.363424 2.342570 35 C 5.059955 4.230578 2.835678 2.389459 3.649411 36 H 5.118432 4.162824 2.826518 2.719380 4.025711 37 H 5.122180 4.163893 2.828458 2.722284 4.026183 38 H 6.034171 5.290214 3.902176 3.264216 4.354800 39 H 3.408486 2.148502 1.083853 2.168798 3.414761 40 H 2.151756 1.087974 2.145651 3.395151 3.866898 41 H 2.155662 2.648369 4.030640 4.813047 4.556052 42 H 4.117413 5.168569 6.478311 6.891493 6.138060 31 32 33 34 35 31 C 0.000000 32 H 1.084793 0.000000 33 H 2.160460 2.490996 0.000000 34 O 3.625860 4.486430 2.526476 0.000000 35 C 4.808164 5.759618 3.943759 1.419046 0.000000 36 H 5.046112 6.040804 4.450171 2.089203 1.097991 37 H 5.047880 6.035398 4.446061 2.089273 1.098026 38 H 5.626728 6.499192 4.407873 2.013230 1.091433 39 H 3.879149 4.963693 4.301611 2.743265 2.550829 40 H 3.394618 4.291726 4.952109 4.584865 4.883377 41 H 3.405891 3.740383 5.515653 6.165031 6.846742 42 H 4.753457 4.392804 6.811386 8.230491 9.177082 36 37 38 39 40 36 H 0.000000 37 H 1.789773 0.000000 38 H 1.785575 1.785468 0.000000 39 H 2.348916 2.345836 3.634829 0.000000 40 H 4.683064 4.682599 5.972001 2.456664 0.000000 41 H 6.807772 6.699574 7.889118 4.701616 2.422809 42 H 9.175043 9.191022 10.142561 7.314559 5.167400 41 42 41 H 0.000000 42 H 2.841398 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 -1.530293 0.716538 -0.813453 2 8 0 -0.229794 1.304977 -0.783757 3 6 0 0.634324 0.347334 -1.416419 4 8 0 -0.084297 -0.913908 -1.447825 5 6 0 -1.207122 -0.740932 -0.585788 6 6 0 -2.441644 -1.567842 -0.888733 7 6 0 -3.549082 -1.027147 0.059666 8 8 0 -3.726087 0.385741 -0.076060 9 6 0 -2.562517 1.197011 0.193898 10 6 0 -2.949436 2.663296 0.017694 11 8 0 -1.870441 3.513998 0.366145 12 1 0 -1.095509 3.237855 -0.152424 13 1 0 -3.295441 2.828083 -1.016021 14 1 0 -3.778210 2.909229 0.688102 15 1 0 -2.207765 1.038959 1.219669 16 8 0 -3.215179 -1.393290 1.364496 17 6 0 -4.275691 -1.230841 2.298508 18 1 0 -4.589331 -0.183040 2.376821 19 1 0 -5.144101 -1.843056 2.014966 20 1 0 -3.895425 -1.572517 3.263449 21 1 0 -4.523579 -1.444010 -0.226937 22 1 0 -2.768969 -1.364505 -1.920681 23 8 0 -2.297479 -2.956161 -0.669072 24 1 0 -1.544570 -3.248311 -1.207337 25 1 0 -0.913329 -0.915133 0.458091 26 6 0 1.949490 0.251313 -0.687273 27 6 0 3.094276 -0.123195 -1.391113 28 6 0 4.324595 -0.282156 -0.749799 29 6 0 4.414729 -0.053863 0.628506 30 6 0 3.271123 0.334580 1.344158 31 6 0 2.055503 0.483645 0.692196 32 1 0 1.180646 0.803806 1.247981 33 1 0 3.365539 0.518386 2.409807 34 8 0 5.558260 -0.171716 1.361563 35 6 0 6.749378 -0.558457 0.694208 36 1 0 6.650613 -1.550803 0.234774 37 1 0 7.034522 0.169286 -0.076989 38 1 0 7.524535 -0.592205 1.461814 39 1 0 5.194086 -0.573547 -1.327566 40 1 0 3.032755 -0.299867 -2.462883 41 1 0 0.792517 0.622799 -2.467804 42 1 0 -1.964650 0.845766 -1.818300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5031263 0.1356378 0.1254599 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 1928.7380698656 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= 4.22D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513769/Gau-27685.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000128 -0.000006 -0.000009 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1110.12401191 A.U. after 7 cycles NFock= 7 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 0.000000396 -0.000013137 -0.000009372 2 8 0.000022293 0.000006144 0.000008579 3 6 -0.000035557 -0.000000714 0.000021749 4 8 0.000009070 -0.000013252 -0.000029612 5 6 0.000000903 0.000009919 0.000014561 6 6 0.000023684 -0.000005258 -0.000002959 7 6 -0.000019388 -0.000004704 -0.000004210 8 8 0.000001901 -0.000002119 -0.000006830 9 6 0.000013437 -0.000002264 0.000012995 10 6 0.000005748 -0.000005933 -0.000007375 11 8 -0.000003059 -0.000004384 0.000005713 12 1 -0.000002916 0.000008614 -0.000000388 13 1 0.000002988 0.000002270 0.000001412 14 1 -0.000006428 0.000002221 -0.000000478 15 1 -0.000007170 -0.000001986 0.000001010 16 8 -0.000000712 0.000008505 0.000001296 17 6 0.000001953 -0.000001973 -0.000000403 18 1 -0.000004099 0.000002636 0.000001369 19 1 0.000000597 0.000000572 -0.000002445 20 1 -0.000000197 -0.000001058 0.000001855 21 1 0.000001861 0.000000236 -0.000006077 22 1 0.000000730 0.000002003 -0.000003854 23 8 -0.000014250 0.000002442 0.000014689 24 1 0.000004382 0.000005550 -0.000003580 25 1 -0.000001495 -0.000007387 0.000000022 26 6 -0.000021268 -0.000003265 -0.000020721 27 6 0.000018833 -0.000004436 0.000023373 28 6 0.000013138 0.000028820 -0.000010504 29 6 -0.000012906 -0.000023532 0.000003427 30 6 -0.000000004 -0.000007035 0.000005900 31 6 0.000007155 0.000007572 -0.000010025 32 1 -0.000005943 0.000000971 -0.000000898 33 1 -0.000000490 -0.000002763 0.000001856 34 8 -0.000001264 0.000006185 0.000001388 35 6 0.000001242 -0.000005105 0.000000516 36 1 0.000003109 0.000001496 -0.000003301 37 1 0.000000214 0.000003208 0.000001634 38 1 -0.000001158 -0.000000951 0.000000254 39 1 0.000001741 -0.000003214 0.000004368 40 1 0.000000347 0.000004455 -0.000004149 41 1 0.000005266 0.000003299 -0.000002573 42 1 -0.000002685 0.000007352 0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035557 RMS 0.000009289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025124 RMS 0.000004495 Search for a local minimum. Step number 19 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.83D-08 DEPred=-2.86D-08 R= 1.69D+00 Trust test= 1.69D+00 RLast= 3.61D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00344 0.00386 0.00515 0.00710 Eigenvalues --- 0.01061 0.01272 0.01361 0.01389 0.01469 Eigenvalues --- 0.01509 0.01882 0.01929 0.02648 0.02790 Eigenvalues --- 0.02810 0.02828 0.02840 0.02846 0.02851 Eigenvalues --- 0.02924 0.02982 0.03133 0.04330 0.04508 Eigenvalues --- 0.04709 0.05115 0.05162 0.05302 0.05465 Eigenvalues --- 0.05821 0.05875 0.06395 0.06543 0.06927 Eigenvalues --- 0.07213 0.07457 0.07758 0.08256 0.09126 Eigenvalues --- 0.09817 0.10054 0.10116 0.10288 0.10606 Eigenvalues --- 0.10669 0.11669 0.13509 0.14565 0.14921 Eigenvalues --- 0.15449 0.15969 0.15990 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16015 0.16061 0.16075 Eigenvalues --- 0.16121 0.16509 0.16744 0.17232 0.18205 Eigenvalues --- 0.19468 0.19628 0.21429 0.21999 0.22884 Eigenvalues --- 0.23819 0.23862 0.23973 0.24379 0.24924 Eigenvalues --- 0.25036 0.25444 0.26781 0.28123 0.29329 Eigenvalues --- 0.30540 0.31085 0.31383 0.31547 0.31585 Eigenvalues --- 0.31701 0.31758 0.31812 0.31948 0.31960 Eigenvalues --- 0.31964 0.31993 0.32022 0.32057 0.32087 Eigenvalues --- 0.32920 0.33271 0.33356 0.33482 0.33909 Eigenvalues --- 0.35036 0.36455 0.36871 0.37713 0.40369 Eigenvalues --- 0.42305 0.43109 0.43174 0.43636 0.44607 Eigenvalues --- 0.46768 0.49790 0.50233 0.50545 0.52037 Eigenvalues --- 0.56052 0.56917 0.57863 0.59250 0.59584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.03021065D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60660 -0.52475 -0.31174 0.22989 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043794 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69804 0.00001 0.00004 -0.00001 0.00003 2.69807 R2 2.85373 -0.00000 0.00002 -0.00002 0.00001 2.85374 R3 2.87282 -0.00000 -0.00002 0.00000 -0.00002 2.87280 R4 2.08306 0.00001 0.00001 0.00001 0.00001 2.08307 R5 2.71493 -0.00002 -0.00004 0.00000 -0.00004 2.71489 R6 2.74377 0.00002 0.00006 -0.00001 0.00005 2.74382 R7 2.84749 -0.00001 0.00001 -0.00001 0.00000 2.84750 R8 2.07553 0.00000 -0.00000 0.00001 0.00001 2.07554 R9 2.69494 -0.00001 -0.00003 -0.00000 -0.00003 2.69491 R10 2.86566 0.00000 0.00000 0.00000 0.00000 2.86566 R11 2.07556 0.00001 0.00000 0.00001 0.00002 2.07557 R12 2.93865 0.00001 -0.00002 0.00004 0.00002 2.93867 R13 2.08162 0.00000 -0.00000 0.00001 0.00000 2.08162 R14 2.67011 -0.00002 0.00005 -0.00005 -0.00000 2.67011 R15 2.70304 -0.00001 0.00001 -0.00003 -0.00001 2.70303 R16 2.63760 -0.00001 0.00002 -0.00002 -0.00000 2.63759 R17 2.07488 0.00001 0.00000 0.00001 0.00001 2.07489 R18 2.72863 0.00001 0.00000 0.00002 0.00002 2.72865 R19 2.88500 0.00000 0.00002 -0.00000 0.00002 2.88502 R20 2.07271 0.00000 0.00001 0.00000 0.00001 2.07272 R21 2.67871 0.00001 0.00001 0.00001 0.00001 2.67872 R22 2.08337 0.00000 -0.00000 0.00000 0.00000 2.08337 R23 2.06733 0.00000 0.00001 0.00000 0.00001 2.06734 R24 1.83769 -0.00000 0.00001 -0.00001 0.00000 1.83769 R25 2.68810 -0.00000 -0.00001 0.00000 -0.00000 2.68810 R26 2.07215 0.00000 0.00001 0.00000 0.00001 2.07216 R27 2.07813 0.00000 0.00001 0.00000 0.00001 2.07814 R28 2.06357 0.00000 0.00000 0.00000 0.00000 2.06358 R29 1.83406 0.00000 0.00001 -0.00000 0.00001 1.83407 R30 2.63627 0.00002 0.00005 0.00001 0.00006 2.63633 R31 2.65111 -0.00000 -0.00004 0.00001 -0.00003 2.65108 R32 2.63902 -0.00001 -0.00003 -0.00000 -0.00003 2.63899 R33 2.05597 0.00000 0.00001 0.00000 0.00001 2.05598 R34 2.64559 0.00003 0.00004 0.00001 0.00006 2.64565 R35 2.04819 0.00000 0.00000 0.00000 0.00001 2.04819 R36 2.65295 0.00000 -0.00004 0.00002 -0.00003 2.65292 R37 2.57650 -0.00000 0.00001 -0.00001 0.00000 2.57650 R38 2.62189 0.00001 0.00005 -0.00001 0.00004 2.62194 R39 2.05129 0.00000 0.00000 0.00000 0.00001 2.05130 R40 2.04996 0.00001 0.00000 0.00001 0.00001 2.04997 R41 2.68161 0.00000 -0.00001 0.00000 -0.00000 2.68161 R42 2.07490 0.00000 0.00001 0.00000 0.00001 2.07491 R43 2.07497 0.00000 0.00001 0.00000 0.00001 2.07498 R44 2.06251 0.00000 0.00000 -0.00000 0.00000 2.06251 A1 1.77186 -0.00000 -0.00003 0.00003 0.00000 1.77186 A2 2.06512 0.00000 -0.00003 0.00003 0.00000 2.06512 A3 1.90664 -0.00000 -0.00003 -0.00002 -0.00005 1.90660 A4 1.92884 0.00000 0.00008 -0.00004 0.00003 1.92887 A5 1.91230 0.00000 -0.00003 0.00003 0.00000 1.91230 A6 1.87490 -0.00000 0.00003 -0.00003 0.00001 1.87491 A7 1.83795 0.00000 0.00002 0.00003 0.00005 1.83800 A8 1.86592 -0.00000 -0.00002 0.00003 0.00001 1.86592 A9 1.93302 0.00000 -0.00002 0.00002 0.00000 1.93302 A10 1.91877 0.00000 0.00007 -0.00004 0.00003 1.91881 A11 1.96828 -0.00000 0.00004 -0.00005 -0.00000 1.96827 A12 1.84257 -0.00000 -0.00007 0.00001 -0.00006 1.84251 A13 1.93209 0.00000 -0.00001 0.00003 0.00002 1.93211 A14 1.84548 -0.00000 -0.00003 -0.00002 -0.00005 1.84543 A15 1.76647 0.00000 -0.00004 0.00004 -0.00000 1.76647 A16 1.89858 0.00000 -0.00004 0.00003 -0.00001 1.89857 A17 1.93221 0.00000 0.00001 -0.00000 0.00001 1.93222 A18 2.04212 -0.00000 -0.00002 0.00000 -0.00002 2.04211 A19 1.92267 0.00000 0.00004 -0.00002 0.00002 1.92269 A20 1.89773 0.00000 0.00005 -0.00004 0.00001 1.89774 A21 1.84244 -0.00000 0.00003 -0.00003 0.00001 1.84245 A22 1.90541 0.00000 0.00000 0.00002 0.00003 1.90543 A23 2.00608 -0.00001 0.00001 -0.00004 -0.00003 2.00605 A24 1.87082 -0.00000 0.00003 -0.00002 0.00001 1.87083 A25 1.89598 0.00001 -0.00003 0.00003 -0.00000 1.89598 A26 1.93620 -0.00000 -0.00005 0.00004 -0.00001 1.93619 A27 1.95379 -0.00000 0.00002 -0.00002 0.00001 1.95380 A28 1.88449 -0.00000 -0.00000 -0.00001 -0.00002 1.88447 A29 1.91862 -0.00000 0.00000 -0.00000 -0.00000 1.91862 A30 1.95781 -0.00000 0.00000 -0.00002 -0.00001 1.95780 A31 1.81360 0.00000 0.00001 0.00001 0.00002 1.81362 A32 1.93558 0.00000 -0.00003 0.00004 0.00000 1.93559 A33 2.02363 -0.00000 0.00001 0.00001 0.00002 2.02365 A34 1.81903 0.00000 0.00000 0.00001 0.00001 1.81904 A35 1.98139 0.00000 0.00001 0.00001 0.00002 1.98141 A36 1.93323 0.00000 0.00003 0.00002 0.00005 1.93327 A37 1.89000 -0.00001 0.00001 -0.00006 -0.00005 1.88995 A38 1.93320 0.00000 0.00001 0.00000 0.00001 1.93321 A39 1.90531 -0.00000 -0.00005 0.00002 -0.00003 1.90528 A40 1.93383 0.00001 0.00002 0.00002 0.00003 1.93386 A41 1.90850 -0.00000 0.00003 -0.00003 -0.00000 1.90849 A42 1.91472 0.00000 -0.00000 0.00002 0.00001 1.91473 A43 1.96025 -0.00001 -0.00003 0.00000 -0.00002 1.96023 A44 1.86618 -0.00001 -0.00001 -0.00001 -0.00002 1.86616 A45 1.87888 0.00000 -0.00001 0.00001 -0.00001 1.87887 A46 1.88081 0.00000 0.00000 -0.00000 -0.00000 1.88081 A47 1.98835 -0.00000 -0.00000 0.00000 -0.00000 1.98835 A48 1.94901 -0.00000 0.00000 -0.00001 -0.00001 1.94901 A49 1.93463 -0.00000 0.00001 -0.00001 -0.00000 1.93463 A50 1.85966 -0.00000 -0.00001 0.00000 -0.00000 1.85965 A51 1.90129 0.00000 -0.00000 0.00000 0.00000 1.90129 A52 1.91291 0.00000 0.00000 0.00000 0.00000 1.91292 A53 1.90566 0.00000 -0.00000 0.00001 0.00000 1.90566 A54 1.86366 -0.00000 -0.00001 -0.00000 -0.00001 1.86365 A55 2.08196 -0.00000 -0.00005 0.00002 -0.00003 2.08193 A56 2.13083 0.00000 0.00006 -0.00002 0.00004 2.13086 A57 2.06979 0.00000 -0.00001 0.00000 -0.00000 2.06979 A58 2.11977 0.00000 0.00000 -0.00000 0.00000 2.11977 A59 2.08771 -0.00000 -0.00001 -0.00001 -0.00003 2.08768 A60 2.07570 0.00000 0.00001 0.00001 0.00003 2.07572 A61 2.08320 -0.00000 -0.00000 -0.00000 -0.00001 2.08319 A62 2.08582 0.00001 0.00002 0.00002 0.00004 2.08586 A63 2.11414 -0.00000 -0.00002 -0.00001 -0.00003 2.11411 A64 2.08811 0.00000 0.00000 0.00000 0.00001 2.08811 A65 2.17637 -0.00000 -0.00002 -0.00000 -0.00002 2.17635 A66 2.01868 0.00000 0.00002 -0.00000 0.00002 2.01870 A67 2.09891 -0.00000 -0.00000 -0.00000 -0.00000 2.09891 A68 2.06740 -0.00000 0.00004 -0.00002 0.00001 2.06742 A69 2.11685 0.00000 -0.00004 0.00003 -0.00001 2.11684 A70 2.10652 0.00000 0.00001 0.00000 0.00001 2.10653 A71 2.08486 -0.00000 0.00003 -0.00002 0.00001 2.08487 A72 2.09158 -0.00000 -0.00004 0.00002 -0.00002 2.09156 A73 2.06543 0.00000 0.00001 0.00000 0.00002 2.06545 A74 1.94722 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A75 1.94728 0.00000 0.00001 0.00000 0.00001 1.94728 A76 1.84816 -0.00000 0.00000 -0.00001 -0.00001 1.84815 A77 1.90549 -0.00000 -0.00001 0.00000 -0.00001 1.90548 A78 1.90734 0.00000 0.00000 0.00001 0.00001 1.90735 A79 1.90712 0.00000 -0.00000 0.00000 -0.00000 1.90712 D1 0.63945 -0.00000 -0.00002 -0.00019 -0.00021 0.63924 D2 2.75257 -0.00000 0.00004 -0.00020 -0.00016 2.75241 D3 -1.37934 -0.00000 0.00004 -0.00023 -0.00019 -1.37954 D4 -0.76489 0.00000 -0.00011 0.00010 -0.00001 -0.76490 D5 -2.92565 0.00000 -0.00005 0.00007 0.00002 -2.92563 D6 1.27330 0.00000 -0.00009 0.00010 0.00001 1.27331 D7 -2.97076 -0.00000 -0.00010 0.00007 -0.00003 -2.97079 D8 1.15166 0.00000 -0.00004 0.00003 -0.00001 1.15166 D9 -0.93257 0.00000 -0.00008 0.00007 -0.00001 -0.93258 D10 1.24974 -0.00000 -0.00017 0.00011 -0.00006 1.24968 D11 -0.91103 0.00000 -0.00011 0.00007 -0.00004 -0.91106 D12 -2.99526 0.00000 -0.00015 0.00011 -0.00004 -2.99530 D13 -3.11096 -0.00000 0.00003 -0.00002 0.00000 -3.11096 D14 1.11957 0.00000 0.00001 0.00004 0.00005 1.11962 D15 -1.03123 0.00000 0.00006 -0.00001 0.00004 -1.03118 D16 -1.08023 -0.00000 0.00003 0.00001 0.00004 -1.08019 D17 -3.13289 0.00000 0.00001 0.00007 0.00008 -3.13280 D18 0.99950 0.00000 0.00006 0.00002 0.00008 0.99958 D19 1.00518 -0.00000 0.00006 -0.00000 0.00006 1.00524 D20 -1.04747 0.00000 0.00004 0.00006 0.00011 -1.04737 D21 3.08492 0.00000 0.00009 0.00001 0.00010 3.08502 D22 -0.28317 0.00000 0.00014 0.00020 0.00034 -0.28283 D23 -2.43377 0.00000 0.00011 0.00023 0.00034 -2.43343 D24 1.70869 -0.00000 0.00009 0.00020 0.00029 1.70898 D25 -0.21603 -0.00000 -0.00022 -0.00012 -0.00035 -0.21638 D26 1.91254 -0.00000 -0.00023 -0.00011 -0.00034 1.91220 D27 -2.25887 -0.00000 -0.00027 -0.00009 -0.00036 -2.25922 D28 -2.65610 -0.00000 -0.00044 0.00015 -0.00030 -2.65640 D29 0.52345 -0.00000 -0.00042 0.00011 -0.00031 0.52314 D30 1.53681 -0.00000 -0.00044 0.00013 -0.00030 1.53651 D31 -1.56682 0.00000 -0.00041 0.00010 -0.00031 -1.56714 D32 -0.52314 0.00000 -0.00037 0.00013 -0.00024 -0.52338 D33 2.65641 0.00000 -0.00035 0.00010 -0.00025 2.65616 D34 0.59493 -0.00000 0.00021 0.00001 0.00022 0.59515 D35 2.65432 0.00000 0.00011 0.00008 0.00019 2.65452 D36 -1.45024 -0.00000 0.00020 0.00000 0.00020 -1.45004 D37 -1.01344 0.00000 0.00004 -0.00004 0.00000 -1.01344 D38 0.99262 -0.00000 0.00010 -0.00007 0.00003 0.99264 D39 -3.10239 -0.00000 0.00005 -0.00004 0.00002 -3.10238 D40 -2.99990 -0.00000 0.00014 -0.00012 0.00002 -2.99988 D41 -0.99384 -0.00000 0.00019 -0.00015 0.00005 -0.99379 D42 1.19434 -0.00000 0.00015 -0.00011 0.00004 1.19437 D43 1.09217 0.00000 0.00006 -0.00005 0.00001 1.09218 D44 3.09824 0.00000 0.00012 -0.00008 0.00003 3.09827 D45 -0.99677 -0.00000 0.00007 -0.00005 0.00002 -0.99675 D46 0.95076 -0.00000 0.00000 -0.00000 0.00000 0.95077 D47 -1.21259 0.00000 -0.00001 0.00004 0.00002 -1.21256 D48 2.95698 0.00000 0.00003 0.00000 0.00003 2.95700 D49 -1.07898 -0.00000 -0.00003 -0.00001 -0.00004 -1.07902 D50 3.04085 -0.00000 -0.00005 0.00003 -0.00001 3.04084 D51 0.92723 -0.00000 -0.00001 -0.00000 -0.00001 0.92722 D52 3.11093 -0.00000 0.00002 -0.00005 -0.00003 3.11090 D53 0.94757 -0.00000 0.00001 -0.00001 -0.00001 0.94757 D54 -1.16605 -0.00000 0.00005 -0.00005 -0.00000 -1.16605 D55 -0.98725 -0.00001 -0.00032 -0.00043 -0.00075 -0.98800 D56 -3.04627 -0.00000 -0.00035 -0.00039 -0.00074 -3.04702 D57 1.18482 -0.00000 -0.00034 -0.00041 -0.00075 1.18407 D58 -1.03195 0.00000 0.00004 -0.00000 0.00004 -1.03191 D59 1.08975 -0.00000 0.00006 -0.00004 0.00002 1.08976 D60 -3.10155 0.00000 0.00002 0.00000 0.00003 -3.10152 D61 -2.90846 0.00000 0.00007 -0.00001 0.00006 -2.90840 D62 1.21380 0.00000 0.00004 0.00003 0.00007 1.21387 D63 -0.80543 -0.00000 0.00005 0.00001 0.00005 -0.80538 D64 1.04055 0.00000 -0.00008 0.00002 -0.00006 1.04049 D65 -3.12796 0.00000 -0.00006 -0.00000 -0.00006 -3.12802 D66 -1.03920 -0.00000 -0.00011 -0.00001 -0.00013 -1.03933 D67 -1.20571 -0.00000 0.00001 -0.00002 -0.00002 -1.20572 D68 0.96414 -0.00000 0.00001 -0.00003 -0.00002 0.96412 D69 3.02099 -0.00000 0.00001 -0.00003 -0.00002 3.02097 D70 3.06650 -0.00000 -0.00001 0.00000 -0.00000 3.06649 D71 -1.04685 -0.00000 -0.00001 -0.00000 -0.00001 -1.04686 D72 1.01001 -0.00000 -0.00000 -0.00000 -0.00001 1.01000 D73 0.96031 0.00000 0.00001 0.00002 0.00003 0.96035 D74 3.13016 0.00000 0.00001 0.00002 0.00003 3.13018 D75 -1.09617 0.00000 0.00001 0.00002 0.00003 -1.09615 D76 0.94498 0.00000 0.00027 0.00011 0.00037 0.94536 D77 -1.19507 0.00000 0.00024 0.00013 0.00037 -1.19470 D78 3.03086 0.00001 0.00027 0.00013 0.00040 3.03126 D79 -1.07775 0.00000 0.00002 -0.00001 0.00001 -1.07774 D80 1.04571 0.00000 0.00002 -0.00002 0.00001 1.04572 D81 3.11718 0.00000 0.00002 -0.00001 0.00001 3.11719 D82 -3.09300 0.00000 0.00003 -0.00006 -0.00003 -3.09303 D83 0.04506 0.00000 0.00003 -0.00004 -0.00001 0.04505 D84 0.01197 -0.00000 0.00001 -0.00003 -0.00002 0.01195 D85 -3.13316 0.00000 0.00001 -0.00001 -0.00000 -3.13316 D86 3.09580 -0.00000 -0.00003 0.00004 0.00001 3.09582 D87 -0.06893 -0.00000 -0.00002 0.00001 -0.00001 -0.06894 D88 -0.00809 -0.00000 -0.00000 0.00001 0.00000 -0.00808 D89 3.11036 -0.00000 0.00000 -0.00002 -0.00002 3.11034 D90 -0.00630 0.00000 -0.00002 0.00004 0.00002 -0.00628 D91 -3.14100 0.00000 0.00001 0.00000 0.00001 -3.14099 D92 3.13881 0.00000 -0.00002 0.00002 0.00000 3.13881 D93 0.00411 -0.00000 0.00001 -0.00002 -0.00001 0.00410 D94 -0.00337 -0.00000 0.00003 -0.00003 -0.00000 -0.00337 D95 -3.13713 -0.00000 0.00005 -0.00005 0.00000 -3.13712 D96 3.13122 -0.00000 -0.00000 0.00001 0.00000 3.13122 D97 -0.00254 0.00000 0.00002 -0.00001 0.00001 -0.00253 D98 0.00714 0.00000 -0.00002 0.00001 -0.00001 0.00713 D99 -3.12860 0.00000 0.00000 -0.00000 0.00000 -3.12860 D100 3.14159 -0.00000 -0.00004 0.00003 -0.00001 3.14158 D101 0.00585 0.00000 -0.00002 0.00001 -0.00001 0.00584 D102 -0.00504 -0.00000 -0.00021 0.00004 -0.00018 -0.00522 D103 -3.13908 -0.00000 -0.00019 0.00002 -0.00017 -3.13925 D104 -0.00134 0.00000 0.00001 -0.00000 0.00001 -0.00134 D105 -3.11970 0.00000 -0.00000 0.00003 0.00003 -3.11967 D106 3.13423 -0.00000 -0.00002 0.00002 -0.00000 3.13423 D107 0.01587 0.00000 -0.00003 0.00005 0.00002 0.01589 D108 -1.06470 0.00000 0.00016 -0.00004 0.00012 -1.06457 D109 1.07188 0.00000 0.00016 -0.00004 0.00012 1.07199 D110 -3.13812 0.00000 0.00016 -0.00004 0.00012 -3.13800 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001462 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-1.495314D-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(1,5) 1.5101 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5202 -DE/DX = 0.0 ! ! R4 R(1,42) 1.1023 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4367 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4519 -DE/DX = 0.0 ! ! R7 R(3,26) 1.5068 -DE/DX = 0.0 ! ! R8 R(3,41) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4261 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5164 -DE/DX = 0.0 ! ! R11 R(5,25) 1.0983 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5551 -DE/DX = 0.0 ! ! R13 R(6,22) 1.1015 -DE/DX = 0.0 ! ! R14 R(6,23) 1.413 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4304 -DE/DX = 0.0 ! ! R16 R(7,16) 1.3958 -DE/DX = 0.0 ! ! R17 R(7,21) 1.098 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4439 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5267 -DE/DX = 0.0 ! ! R20 R(9,15) 1.0968 -DE/DX = 0.0 ! ! R21 R(10,11) 1.4175 -DE/DX = 0.0 ! ! R22 R(10,13) 1.1025 -DE/DX = 0.0 ! ! R23 R(10,14) 1.094 -DE/DX = 0.0 ! ! R24 R(11,12) 0.9725 -DE/DX = 0.0 ! ! R25 R(16,17) 1.4225 -DE/DX = 0.0 ! ! R26 R(17,18) 1.0965 -DE/DX = 0.0 ! ! R27 R(17,19) 1.0997 -DE/DX = 0.0 ! ! R28 R(17,20) 1.092 -DE/DX = 0.0 ! ! R29 R(23,24) 0.9705 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3951 -DE/DX = 0.0 ! ! R31 R(26,31) 1.4029 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3965 -DE/DX = 0.0 ! ! R33 R(27,40) 1.088 -DE/DX = 0.0 ! ! R34 R(28,29) 1.4 -DE/DX = 0.0 ! ! R35 R(28,39) 1.0839 -DE/DX = 0.0 ! ! R36 R(29,30) 1.4039 -DE/DX = 0.0 ! ! R37 R(29,34) 1.3634 -DE/DX = 0.0 ! ! R38 R(30,31) 1.3874 -DE/DX = 0.0 ! ! R39 R(30,33) 1.0855 -DE/DX = 0.0 ! ! R40 R(31,32) 1.0848 -DE/DX = 0.0 ! ! R41 R(34,35) 1.419 -DE/DX = 0.0 ! ! R42 R(35,36) 1.098 -DE/DX = 0.0 ! ! R43 R(35,37) 1.098 -DE/DX = 0.0 ! ! R44 R(35,38) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,5) 101.5199 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.3227 -DE/DX = 0.0 ! ! A3 A(2,1,42) 109.2426 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.5143 -DE/DX = 0.0 ! ! A5 A(5,1,42) 109.5666 -DE/DX = 0.0 ! ! A6 A(9,1,42) 107.424 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.3066 -DE/DX = 0.0 ! ! A8 A(2,3,4) 106.9091 -DE/DX = 0.0 ! ! A9 A(2,3,26) 110.7537 -DE/DX = 0.0 ! ! A10 A(2,3,41) 109.9376 -DE/DX = 0.0 ! ! A11 A(4,3,26) 112.7739 -DE/DX = 0.0 ! ! A12 A(4,3,41) 105.5717 -DE/DX = 0.0 ! ! A13 A(26,3,41) 110.7006 -DE/DX = 0.0 ! ! A14 A(3,4,5) 105.7385 -DE/DX = 0.0 ! ! A15 A(1,5,4) 101.2112 -DE/DX = 0.0 ! ! A16 A(1,5,6) 108.7806 -DE/DX = 0.0 ! ! A17 A(1,5,25) 110.7077 -DE/DX = 0.0 ! ! A18 A(4,5,6) 117.005 -DE/DX = 0.0 ! ! A19 A(4,5,25) 110.1609 -DE/DX = 0.0 ! ! A20 A(6,5,25) 108.732 -DE/DX = 0.0 ! ! A21 A(5,6,7) 105.5642 -DE/DX = 0.0 ! ! A22 A(5,6,22) 109.1717 -DE/DX = 0.0 ! ! A23 A(5,6,23) 114.9398 -DE/DX = 0.0 ! ! A24 A(7,6,22) 107.1903 -DE/DX = 0.0 ! ! A25 A(7,6,23) 108.6317 -DE/DX = 0.0 ! ! A26 A(22,6,23) 110.9364 -DE/DX = 0.0 ! ! A27 A(6,7,8) 111.9441 -DE/DX = 0.0 ! ! A28 A(6,7,16) 107.9732 -DE/DX = 0.0 ! ! A29 A(6,7,21) 109.9289 -DE/DX = 0.0 ! ! A30 A(8,7,16) 112.1744 -DE/DX = 0.0 ! ! A31 A(8,7,21) 103.9114 -DE/DX = 0.0 ! ! A32 A(16,7,21) 110.9007 -DE/DX = 0.0 ! ! A33 A(7,8,9) 115.9455 -DE/DX = 0.0 ! ! A34 A(1,9,8) 104.223 -DE/DX = 0.0 ! ! A35 A(1,9,10) 113.5253 -DE/DX = 0.0 ! ! A36 A(1,9,15) 110.7658 -DE/DX = 0.0 ! ! A37 A(8,9,10) 108.2893 -DE/DX = 0.0 ! ! A38 A(8,9,15) 110.7641 -DE/DX = 0.0 ! ! A39 A(10,9,15) 109.1662 -DE/DX = 0.0 ! ! A40 A(9,10,11) 110.8002 -DE/DX = 0.0 ! ! A41 A(9,10,13) 109.3488 -DE/DX = 0.0 ! ! A42 A(9,10,14) 109.7053 -DE/DX = 0.0 ! ! A43 A(11,10,13) 112.3139 -DE/DX = 0.0 ! ! A44 A(11,10,14) 106.924 -DE/DX = 0.0 ! ! A45 A(13,10,14) 107.6519 -DE/DX = 0.0 ! ! A46 A(10,11,12) 107.7625 -DE/DX = 0.0 ! ! A47 A(7,16,17) 113.9239 -DE/DX = 0.0 ! ! A48 A(16,17,18) 111.6702 -DE/DX = 0.0 ! ! A49 A(16,17,19) 110.8462 -DE/DX = 0.0 ! ! A50 A(16,17,20) 106.5505 -DE/DX = 0.0 ! ! A51 A(18,17,19) 108.936 -DE/DX = 0.0 ! ! A52 A(18,17,20) 109.6017 -DE/DX = 0.0 ! ! A53 A(19,17,20) 109.186 -DE/DX = 0.0 ! ! A54 A(6,23,24) 106.7801 -DE/DX = 0.0 ! ! A55 A(3,26,27) 119.2877 -DE/DX = 0.0 ! ! A56 A(3,26,31) 122.0873 -DE/DX = 0.0 ! ! A57 A(27,26,31) 118.5903 -DE/DX = 0.0 ! ! A58 A(26,27,28) 121.454 -DE/DX = 0.0 ! ! A59 A(26,27,40) 119.6171 -DE/DX = 0.0 ! ! A60 A(28,27,40) 118.9286 -DE/DX = 0.0 ! ! A61 A(27,28,29) 119.3585 -DE/DX = 0.0 ! ! A62 A(27,28,39) 119.5089 -DE/DX = 0.0 ! ! A63 A(29,28,39) 121.1314 -DE/DX = 0.0 ! ! A64 A(28,29,30) 119.6398 -DE/DX = 0.0 ! ! A65 A(28,29,34) 124.6969 -DE/DX = 0.0 ! ! A66 A(30,29,34) 115.6619 -DE/DX = 0.0 ! ! A67 A(29,30,31) 120.2589 -DE/DX = 0.0 ! ! A68 A(29,30,33) 118.4534 -DE/DX = 0.0 ! ! A69 A(31,30,33) 121.2868 -DE/DX = 0.0 ! ! A70 A(26,31,30) 120.6948 -DE/DX = 0.0 ! ! A71 A(26,31,32) 119.4534 -DE/DX = 0.0 ! ! A72 A(30,31,32) 119.8385 -DE/DX = 0.0 ! ! A73 A(29,34,35) 118.3404 -DE/DX = 0.0 ! ! A74 A(34,35,36) 111.5672 -DE/DX = 0.0 ! ! A75 A(34,35,37) 111.5708 -DE/DX = 0.0 ! ! A76 A(34,35,38) 105.8916 -DE/DX = 0.0 ! ! A77 A(36,35,37) 109.1764 -DE/DX = 0.0 ! ! A78 A(36,35,38) 109.2823 -DE/DX = 0.0 ! ! A79 A(37,35,38) 109.27 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 36.6375 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 157.7105 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) -79.0306 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -43.8248 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -167.6275 -DE/DX = 0.0 ! ! D6 D(2,1,5,25) 72.9547 -DE/DX = 0.0 ! ! D7 D(9,1,5,4) -170.2118 -DE/DX = 0.0 ! ! D8 D(9,1,5,6) 65.9855 -DE/DX = 0.0 ! ! D9 D(9,1,5,25) -53.4323 -DE/DX = 0.0 ! ! D10 D(42,1,5,4) 71.6046 -DE/DX = 0.0 ! ! D11 D(42,1,5,6) -52.1981 -DE/DX = 0.0 ! ! D12 D(42,1,5,25) -171.6159 -DE/DX = 0.0 ! ! D13 D(2,1,9,8) -178.245 -DE/DX = 0.0 ! ! D14 D(2,1,9,10) 64.1464 -DE/DX = 0.0 ! ! D15 D(2,1,9,15) -59.0849 -DE/DX = 0.0 ! ! D16 D(5,1,9,8) -61.8927 -DE/DX = 0.0 ! ! D17 D(5,1,9,10) -179.5013 -DE/DX = 0.0 ! ! D18 D(5,1,9,15) 57.2673 -DE/DX = 0.0 ! ! D19 D(42,1,9,8) 57.5928 -DE/DX = 0.0 ! ! D20 D(42,1,9,10) -60.0158 -DE/DX = 0.0 ! ! D21 D(42,1,9,15) 176.7528 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -16.2246 -DE/DX = 0.0 ! ! D23 D(1,2,3,26) -139.4448 -DE/DX = 0.0 ! ! D24 D(1,2,3,41) 97.9008 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -12.3777 -DE/DX = 0.0 ! ! D26 D(26,3,4,5) 109.5808 -DE/DX = 0.0 ! ! D27 D(41,3,4,5) -129.4234 -DE/DX = 0.0 ! ! D28 D(2,3,26,27) -152.1835 -DE/DX = 0.0 ! ! D29 D(2,3,26,31) 29.9914 -DE/DX = 0.0 ! ! D30 D(4,3,26,27) 88.0528 -DE/DX = 0.0 ! ! D31 D(4,3,26,31) -89.7724 -DE/DX = 0.0 ! ! D32 D(41,3,26,27) -29.9737 -DE/DX = 0.0 ! ! D33 D(41,3,26,31) 152.2011 -DE/DX = 0.0 ! ! D34 D(3,4,5,1) 34.087 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 152.0816 -DE/DX = 0.0 ! ! D36 D(3,4,5,25) -83.0927 -DE/DX = 0.0 ! ! D37 D(1,5,6,7) -58.0661 -DE/DX = 0.0 ! ! D38 D(1,5,6,22) 56.8728 -DE/DX = 0.0 ! ! D39 D(1,5,6,23) -177.754 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -171.8816 -DE/DX = 0.0 ! ! D41 D(4,5,6,22) -56.9428 -DE/DX = 0.0 ! ! D42 D(4,5,6,23) 68.4304 -DE/DX = 0.0 ! ! D43 D(25,5,6,7) 62.577 -DE/DX = 0.0 ! ! D44 D(25,5,6,22) 177.5158 -DE/DX = 0.0 ! ! D45 D(25,5,6,23) -57.111 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 54.4748 -DE/DX = 0.0 ! ! D47 D(5,6,7,16) -69.4761 -DE/DX = 0.0 ! ! D48 D(5,6,7,21) 169.4223 -DE/DX = 0.0 ! ! D49 D(22,6,7,8) -61.8212 -DE/DX = 0.0 ! ! D50 D(22,6,7,16) 174.2279 -DE/DX = 0.0 ! ! D51 D(22,6,7,21) 53.1262 -DE/DX = 0.0 ! ! D52 D(23,6,7,8) 178.2429 -DE/DX = 0.0 ! ! D53 D(23,6,7,16) 54.292 -DE/DX = 0.0 ! ! D54 D(23,6,7,21) -66.8096 -DE/DX = 0.0 ! ! D55 D(5,6,23,24) -56.5651 -DE/DX = 0.0 ! ! D56 D(7,6,23,24) -174.5386 -DE/DX = 0.0 ! ! D57 D(22,6,23,24) 67.885 -DE/DX = 0.0 ! ! D58 D(6,7,8,9) -59.1262 -DE/DX = 0.0 ! ! D59 D(16,7,8,9) 62.4378 -DE/DX = 0.0 ! ! D60 D(21,7,8,9) -177.7054 -DE/DX = 0.0 ! ! D61 D(6,7,16,17) -166.6426 -DE/DX = 0.0 ! ! D62 D(8,7,16,17) 69.5455 -DE/DX = 0.0 ! ! D63 D(21,7,16,17) -46.1477 -DE/DX = 0.0 ! ! D64 D(7,8,9,1) 59.6192 -DE/DX = 0.0 ! ! D65 D(7,8,9,10) -179.2189 -DE/DX = 0.0 ! ! D66 D(7,8,9,15) -59.542 -DE/DX = 0.0 ! ! D67 D(1,9,10,11) -69.0819 -DE/DX = 0.0 ! ! D68 D(1,9,10,13) 55.241 -DE/DX = 0.0 ! ! D69 D(1,9,10,14) 173.09 -DE/DX = 0.0 ! ! D70 D(8,9,10,11) 175.6972 -DE/DX = 0.0 ! ! D71 D(8,9,10,13) -59.9799 -DE/DX = 0.0 ! ! D72 D(8,9,10,14) 57.8691 -DE/DX = 0.0 ! ! D73 D(15,9,10,11) 55.022 -DE/DX = 0.0 ! ! D74 D(15,9,10,13) 179.3449 -DE/DX = 0.0 ! ! D75 D(15,9,10,14) -62.8061 -DE/DX = 0.0 ! ! D76 D(9,10,11,12) 54.1436 -DE/DX = 0.0 ! ! D77 D(13,10,11,12) -68.4725 -DE/DX = 0.0 ! ! D78 D(14,10,11,12) 173.6556 -DE/DX = 0.0 ! ! D79 D(7,16,17,18) -61.7503 -DE/DX = 0.0 ! ! D80 D(7,16,17,19) 59.915 -DE/DX = 0.0 ! ! D81 D(7,16,17,20) 178.6013 -DE/DX = 0.0 ! ! D82 D(3,26,27,28) -177.2158 -DE/DX = 0.0 ! ! D83 D(3,26,27,40) 2.5816 -DE/DX = 0.0 ! ! D84 D(31,26,27,28) 0.6858 -DE/DX = 0.0 ! ! D85 D(31,26,27,40) -179.5169 -DE/DX = 0.0 ! ! D86 D(3,26,31,30) 177.3764 -DE/DX = 0.0 ! ! D87 D(3,26,31,32) -3.9497 -DE/DX = 0.0 ! ! D88 D(27,26,31,30) -0.4633 -DE/DX = 0.0 ! ! D89 D(27,26,31,32) 178.2106 -DE/DX = 0.0 ! ! D90 D(26,27,28,29) -0.3609 -DE/DX = 0.0 ! ! D91 D(26,27,28,39) -179.966 -DE/DX = 0.0 ! ! D92 D(40,27,28,29) 179.8404 -DE/DX = 0.0 ! ! D93 D(40,27,28,39) 0.2352 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -0.1928 -DE/DX = 0.0 ! ! D95 D(27,28,29,34) -179.7442 -DE/DX = 0.0 ! ! D96 D(39,28,29,30) 179.4057 -DE/DX = 0.0 ! ! D97 D(39,28,29,34) -0.1456 -DE/DX = 0.0 ! ! D98 D(28,29,30,31) 0.4091 -DE/DX = 0.0 ! ! D99 D(28,29,30,33) -179.2558 -DE/DX = 0.0 ! ! D100 D(34,29,30,31) 179.9998 -DE/DX = 0.0 ! ! D101 D(34,29,30,33) 0.3349 -DE/DX = 0.0 ! ! D102 D(28,29,34,35) -0.2887 -DE/DX = 0.0 ! ! D103 D(30,29,34,35) -179.8561 -DE/DX = 0.0 ! ! D104 D(29,30,31,26) -0.0769 -DE/DX = 0.0 ! ! D105 D(29,30,31,32) -178.7458 -DE/DX = 0.0 ! ! D106 D(33,30,31,26) 179.5783 -DE/DX = 0.0 ! ! D107 D(33,30,31,32) 0.9094 -DE/DX = 0.0 ! ! D108 D(29,34,35,36) -61.0026 -DE/DX = 0.0 ! ! D109 D(29,34,35,37) 61.4139 -DE/DX = 0.0 ! ! D110 D(29,34,35,38) -179.8007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118748 0.058146 0.027931 2 8 0 -0.138143 0.145328 1.452874 3 6 0 1.242275 0.176350 1.849768 4 8 0 2.019479 -0.278501 0.710821 5 6 0 1.076868 -0.834886 -0.203336 6 6 0 1.438906 -0.794541 -1.675377 7 6 0 0.163910 -1.264266 -2.431664 8 8 0 -0.984637 -0.489626 -2.075607 9 6 0 -1.344606 -0.499545 -0.677302 10 6 0 -2.594076 0.359216 -0.498139 11 8 0 -3.052685 0.307215 0.842128 12 1 0 -2.309916 0.553198 1.419601 13 1 0 -2.379669 1.389253 -0.827521 14 1 0 -3.401431 -0.028648 -1.126261 15 1 0 -1.557665 -1.520533 -0.337855 16 8 0 -0.015711 -2.623499 -2.170214 17 6 0 -0.960156 -3.255602 -3.025739 18 1 0 -1.960071 -2.818621 -2.918005 19 1 0 -0.648432 -3.178499 -4.077510 20 1 0 -0.987083 -4.308017 -2.735647 21 1 0 0.280033 -1.084532 -3.508592 22 1 0 1.627997 0.249064 -1.972929 23 8 0 2.517146 -1.628740 -2.046824 24 1 0 3.273941 -1.369936 -1.497065 25 1 0 0.846504 -1.872112 0.074941 26 6 0 1.463150 -0.665086 3.080107 27 6 0 2.504782 -0.341849 3.949993 28 6 0 2.786199 -1.123868 5.072263 29 6 0 2.002119 -2.253315 5.335955 30 6 0 0.944194 -2.580904 4.473192 31 6 0 0.681019 -1.795590 3.360075 32 1 0 -0.150767 -2.043242 2.709247 33 1 0 0.341022 -3.453733 4.702666 34 8 0 2.176662 -3.088149 6.399681 35 6 0 3.228310 -2.808095 7.310339 36 1 0 4.208260 -2.834726 6.815797 37 1 0 3.094539 -1.831172 7.793443 38 1 0 3.185156 -3.593184 8.067307 39 1 0 3.602763 -0.843208 5.727389 40 1 0 3.116902 0.535798 3.753185 41 1 0 1.557849 1.213353 2.026838 42 1 0 0.079240 1.056872 -0.394479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427740 0.000000 3 C 2.277158 1.436677 0.000000 4 O 2.269733 2.320691 1.451942 0.000000 5 C 1.510129 2.275984 2.294601 1.426101 0.000000 6 C 2.460614 3.627174 3.661685 2.509443 1.516444 7 C 2.806827 4.143408 4.644234 3.780223 2.446080 8 O 2.339805 3.683734 4.561932 4.102861 2.806137 9 C 1.520230 2.531613 3.678977 3.645931 2.490107 10 C 2.548458 3.143853 4.501522 4.811773 3.871514 11 O 3.054985 2.982243 4.413518 5.107558 4.410283 12 H 2.642544 2.209992 3.597932 4.465171 4.003874 13 H 2.759602 3.431034 4.664492 4.949788 4.157409 14 H 3.480761 4.163082 5.519309 5.729185 4.642948 15 H 2.167143 2.827870 3.937610 3.929164 2.725615 16 O 3.468959 4.561596 5.057859 4.235727 2.874278 17 C 4.584080 5.683310 6.356065 5.630563 4.239728 18 H 4.510521 5.586502 6.477386 5.954613 4.530743 19 H 5.254625 6.472509 7.068409 6.201279 4.845452 20 H 5.239728 6.172252 6.790112 6.095454 4.768137 21 H 3.737878 5.128701 5.588180 4.634523 3.409103 22 H 2.662894 3.855663 3.842796 2.762987 2.147125 23 O 3.754748 4.737696 4.479629 3.110535 2.470436 24 H 3.984391 4.758202 4.209508 2.763995 2.605215 25 H 2.158661 2.634064 2.739131 2.078415 1.098337 26 C 3.513011 2.422559 1.506829 2.464237 3.310445 27 C 4.735555 3.668514 2.504675 3.275937 4.419521 28 C 5.939795 4.823132 3.802465 4.508290 5.553131 29 C 6.165716 5.041084 4.316728 5.029121 5.792390 30 C 5.277763 4.210239 3.817546 4.540125 4.993606 31 C 3.896043 2.841761 2.546485 3.333404 3.711812 32 H 3.406804 2.523583 2.757872 3.437730 3.383838 33 H 5.864967 4.872780 4.704125 5.369744 5.609696 34 O 7.467749 6.347014 5.677300 6.346807 7.063043 35 C 8.511851 7.373303 6.532158 7.170339 8.060867 36 H 8.553762 7.518835 6.521126 6.971067 7.941864 37 H 8.613821 7.386447 6.541277 7.330080 8.307350 38 H 9.427596 8.292858 7.526085 8.152534 8.969761 39 H 6.866288 5.765679 4.652671 5.290712 6.446217 40 H 4.957328 4.004898 2.695631 3.335176 4.657743 41 H 2.853263 2.084826 1.098324 2.042212 3.065991 42 H 1.102308 2.071444 2.676679 2.601814 2.147218 6 7 8 9 10 6 C 0.000000 7 C 1.555065 0.000000 8 O 2.475221 1.430386 0.000000 9 C 2.971720 2.436844 1.443929 0.000000 10 C 4.356833 3.739078 2.408160 1.526678 0.000000 11 O 5.265557 4.851160 3.664008 2.424265 1.417512 12 H 5.044696 4.924961 3.880763 2.537143 1.948359 13 H 4.479881 4.010516 2.652172 2.159045 1.102470 14 H 4.931225 3.992804 2.637167 2.157275 1.093982 15 H 3.360873 2.722780 2.100217 1.096830 2.152509 16 O 2.388695 1.395755 2.345459 2.916492 4.282568 17 C 3.692668 2.362597 2.924718 3.641265 4.703761 18 H 4.146573 2.676535 2.661827 3.282935 4.044300 19 H 3.976240 2.651979 3.369078 4.384389 5.395633 20 H 4.399331 3.268273 3.875018 4.343854 5.419587 21 H 2.188095 1.097981 2.001686 3.316302 4.405421 22 H 1.101546 2.155031 2.716995 3.327977 4.473594 23 O 1.412962 2.412190 3.682512 4.250153 5.698683 24 H 1.931379 3.249144 4.386929 4.770804 6.198504 25 H 2.139092 2.668048 3.144710 2.692726 4.140632 26 C 4.757307 5.694441 5.709976 4.693508 5.505826 27 C 5.743327 6.859743 6.964605 6.021172 6.802626 28 C 6.888708 7.950159 8.106386 7.107097 7.885193 29 C 7.183593 8.043205 8.183065 7.101798 7.873181 30 C 6.421895 7.072441 7.140070 6.008182 6.773314 31 C 5.189631 5.839003 5.833231 4.699287 5.500477 32 H 4.828172 5.209107 5.099401 3.908576 4.693494 33 H 6.996863 7.464838 7.515869 6.364953 7.085320 34 O 8.426830 9.239609 9.411515 8.317685 9.067755 35 C 9.380802 10.328629 10.546098 9.489118 10.242283 36 H 9.161425 10.214629 10.560432 9.614256 10.486501 37 H 9.668209 10.651891 10.762786 9.655711 10.291184 38 H 10.285994 11.170505 11.397277 10.322670 11.062904 39 H 7.712690 8.864150 9.058477 8.100286 8.865880 40 H 5.835645 7.086096 7.200620 6.372300 7.121812 41 H 4.213333 5.287713 5.118049 4.320953 4.933918 42 H 2.630042 3.089495 2.519858 2.128324 2.764795 11 12 13 14 15 11 O 0.000000 12 H 0.972465 0.000000 13 H 2.100353 2.398627 0.000000 14 H 2.027063 2.830435 1.773044 0.000000 15 H 2.639717 2.820442 3.063057 2.499355 0.000000 16 O 5.185219 5.314278 4.846988 4.391604 2.636606 17 C 5.659747 6.007483 5.331215 4.470019 3.254566 18 H 5.010316 5.505124 4.717244 3.615497 2.916185 19 H 6.491030 6.848673 5.867194 5.119613 4.190534 20 H 6.194155 6.530496 6.167586 5.170319 3.720892 21 H 5.654443 5.803195 4.514616 4.510384 3.690637 22 H 5.462299 5.206622 4.321270 5.107750 3.994169 23 O 6.566352 6.330678 5.879947 6.199781 4.419997 24 H 6.950601 6.586717 6.326509 6.818881 4.971003 25 H 4.532297 4.201574 4.675375 4.783952 2.464556 26 C 5.132901 4.298548 5.852958 6.462409 4.641075 27 C 6.400433 5.512287 7.048348 7.794215 6.023157 28 C 7.350823 6.490368 8.234647 8.826549 6.949524 29 C 7.232001 6.465910 8.393855 8.712504 6.738038 30 C 6.123797 5.453095 7.409977 7.533414 5.525383 31 C 4.970149 4.269419 6.086624 6.317886 4.331518 32 H 4.175153 3.614777 5.409136 5.416320 3.396678 33 H 6.369123 5.819062 7.838344 7.727455 5.722686 34 O 8.352302 7.628236 9.645710 9.854717 7.861107 35 C 9.539067 8.756199 10.737407 11.083997 9.113630 36 H 9.913517 9.115019 10.939064 11.351553 9.281580 37 H 9.522701 8.690179 10.707899 11.180690 9.373234 38 H 10.311497 9.569759 11.615072 11.857939 9.871017 39 H 8.335720 7.447601 9.150968 9.833349 7.992245 40 H 6.825709 5.907306 7.205799 8.161878 6.543446 41 H 4.845786 3.970409 4.866452 6.006584 4.772037 42 H 3.449658 3.041815 2.518777 3.718727 3.053799 16 17 18 19 20 16 O 0.000000 17 C 1.422481 0.000000 18 H 2.092319 1.096535 0.000000 19 H 2.084740 1.099700 1.787277 0.000000 20 H 2.025063 1.091996 1.788368 1.786363 0.000000 21 H 2.060859 2.546519 2.893773 2.360173 3.548786 22 H 3.315466 4.482145 4.814363 4.621643 5.309178 23 O 2.723993 3.961891 4.713835 4.067717 4.464597 24 H 3.584183 4.880590 5.613612 5.031363 5.321911 25 H 2.519667 3.846074 4.210757 4.602644 4.146695 26 C 5.795539 7.061482 7.234190 7.874484 7.286809 27 C 7.001124 8.316044 8.557962 9.079105 8.521818 28 C 7.909049 9.173718 9.446886 9.986818 9.237961 29 C 7.781468 8.927350 9.173134 9.823172 8.849175 30 C 6.712531 7.766320 7.944876 8.718262 7.660294 31 C 5.635154 6.753052 6.887397 7.680986 6.800932 32 H 4.915697 5.917347 5.961608 6.899026 5.956132 33 H 6.932029 7.839679 7.985802 8.840038 7.604089 34 O 8.858075 9.935099 10.198258 10.851767 9.744310 35 C 10.021907 11.161452 11.469021 12.035341 10.997324 36 H 9.931512 11.124095 11.523692 11.931881 10.972341 37 H 10.467850 11.641488 11.885254 12.519770 11.560975 38 H 10.769989 11.847077 12.155262 12.742250 11.602688 39 H 8.867633 10.161551 10.468535 10.939026 10.232037 40 H 7.408177 8.772168 9.029538 9.449526 9.078005 41 H 5.900234 7.200030 7.285880 7.837034 7.722918 42 H 4.087467 5.157646 5.054347 5.659735 5.949803 21 22 23 24 25 21 H 0.000000 22 H 2.440030 0.000000 23 O 2.727197 2.078989 0.000000 24 H 3.618174 2.357273 0.970543 0.000000 25 H 3.712530 3.050228 2.711487 2.935275 0.000000 26 C 6.707209 5.137705 5.322120 4.972553 3.296693 27 C 7.818668 6.016554 6.133356 5.596339 4.484151 28 C 8.939434 7.270564 7.142036 6.592004 5.412532 29 C 9.086124 7.734446 7.427030 7.006287 5.399910 30 C 8.147951 7.073102 6.774320 6.522127 4.456068 31 C 6.917006 5.789500 5.712597 5.522340 3.290189 32 H 6.306048 5.508306 5.468984 5.465806 2.821950 33 H 8.546438 7.741484 7.322687 7.168047 4.916592 34 O 10.285210 9.029873 8.578418 8.155665 6.576503 35 C 11.345143 9.903852 9.457967 8.924167 7.674636 36 H 11.184237 9.664844 9.102764 8.492481 7.593890 37 H 11.671114 10.092578 9.859271 9.303680 8.039316 38 H 12.195675 10.862501 10.324772 9.819772 8.503487 39 H 9.818458 8.024191 7.888854 7.251090 6.372266 40 H 7.962832 5.923465 6.219730 5.587631 4.947951 41 H 6.128137 4.114961 5.058900 4.694278 3.719678 42 H 3.784657 2.354295 3.985743 4.160674 3.063984 26 27 28 29 30 26 C 0.000000 27 C 1.395056 0.000000 28 C 2.435082 1.396510 0.000000 29 C 2.811016 2.413973 1.399988 0.000000 30 C 2.424946 2.778946 2.423803 1.403881 0.000000 31 C 1.402908 2.405718 2.795457 2.420521 1.387447 32 H 2.154432 3.389119 3.880059 3.402741 2.144649 33 H 3.415908 3.864221 3.397612 2.145065 1.085498 34 O 4.171319 3.694699 2.447851 1.363424 2.342570 35 C 5.059955 4.230578 2.835678 2.389459 3.649411 36 H 5.118432 4.162824 2.826518 2.719380 4.025711 37 H 5.122180 4.163893 2.828458 2.722284 4.026183 38 H 6.034171 5.290214 3.902176 3.264216 4.354800 39 H 3.408486 2.148502 1.083853 2.168798 3.414761 40 H 2.151756 1.087974 2.145651 3.395151 3.866898 41 H 2.155662 2.648369 4.030640 4.813047 4.556052 42 H 4.117413 5.168569 6.478311 6.891493 6.138060 31 32 33 34 35 31 C 0.000000 32 H 1.084793 0.000000 33 H 2.160460 2.490996 0.000000 34 O 3.625860 4.486430 2.526476 0.000000 35 C 4.808164 5.759618 3.943759 1.419046 0.000000 36 H 5.046112 6.040804 4.450171 2.089203 1.097991 37 H 5.047880 6.035398 4.446061 2.089273 1.098026 38 H 5.626728 6.499192 4.407873 2.013230 1.091433 39 H 3.879149 4.963693 4.301611 2.743265 2.550829 40 H 3.394618 4.291726 4.952109 4.584865 4.883377 41 H 3.405891 3.740383 5.515653 6.165031 6.846742 42 H 4.753457 4.392804 6.811386 8.230491 9.177082 36 37 38 39 40 36 H 0.000000 37 H 1.789773 0.000000 38 H 1.785575 1.785468 0.000000 39 H 2.348916 2.345836 3.634829 0.000000 40 H 4.683064 4.682599 5.972001 2.456664 0.000000 41 H 6.807772 6.699574 7.889118 4.701616 2.422809 42 H 9.175043 9.191022 10.142561 7.314559 5.167400 41 42 41 H 0.000000 42 H 2.841398 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 -1.530293 0.716538 -0.813453 2 8 0 -0.229794 1.304977 -0.783757 3 6 0 0.634324 0.347334 -1.416419 4 8 0 -0.084297 -0.913908 -1.447825 5 6 0 -1.207122 -0.740932 -0.585788 6 6 0 -2.441644 -1.567842 -0.888733 7 6 0 -3.549082 -1.027147 0.059666 8 8 0 -3.726087 0.385741 -0.076060 9 6 0 -2.562517 1.197011 0.193898 10 6 0 -2.949436 2.663296 0.017694 11 8 0 -1.870441 3.513998 0.366145 12 1 0 -1.095509 3.237855 -0.152424 13 1 0 -3.295441 2.828083 -1.016021 14 1 0 -3.778210 2.909229 0.688102 15 1 0 -2.207765 1.038959 1.219669 16 8 0 -3.215179 -1.393290 1.364496 17 6 0 -4.275691 -1.230841 2.298508 18 1 0 -4.589331 -0.183040 2.376821 19 1 0 -5.144101 -1.843056 2.014966 20 1 0 -3.895425 -1.572517 3.263449 21 1 0 -4.523579 -1.444010 -0.226937 22 1 0 -2.768969 -1.364505 -1.920681 23 8 0 -2.297479 -2.956161 -0.669072 24 1 0 -1.544570 -3.248311 -1.207337 25 1 0 -0.913329 -0.915133 0.458091 26 6 0 1.949490 0.251313 -0.687273 27 6 0 3.094276 -0.123195 -1.391113 28 6 0 4.324595 -0.282156 -0.749799 29 6 0 4.414729 -0.053863 0.628506 30 6 0 3.271123 0.334580 1.344158 31 6 0 2.055503 0.483645 0.692196 32 1 0 1.180646 0.803806 1.247981 33 1 0 3.365539 0.518386 2.409807 34 8 0 5.558260 -0.171716 1.361563 35 6 0 6.749378 -0.558457 0.694208 36 1 0 6.650613 -1.550803 0.234774 37 1 0 7.034522 0.169286 -0.076989 38 1 0 7.524535 -0.592205 1.461814 39 1 0 5.194086 -0.573547 -1.327566 40 1 0 3.032755 -0.299867 -2.462883 41 1 0 0.792517 0.622799 -2.467804 42 1 0 -1.964650 0.845766 -1.818300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5031263 0.1356378 0.1254599 ********************************************************************** 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 -- -19.18251 -19.17544 -19.16470 -19.16157 -19.16085 Alpha occ. eigenvalues -- -19.15044 -19.13780 -10.29699 -10.29246 -10.25237 Alpha occ. eigenvalues -- -10.24772 -10.24517 -10.24484 -10.24421 -10.23766 Alpha occ. eigenvalues -- -10.23161 -10.23004 -10.19752 -10.19304 -10.19268 Alpha occ. eigenvalues -- -10.19162 -10.18752 -1.09734 -1.07666 -1.06853 Alpha occ. eigenvalues -- -1.02802 -1.01729 -1.00897 -1.00008 -0.85819 Alpha occ. eigenvalues -- -0.81142 -0.77967 -0.76513 -0.75026 -0.71805 Alpha occ. eigenvalues -- -0.70302 -0.67804 -0.65089 -0.64193 -0.61539 Alpha occ. eigenvalues -- -0.61013 -0.58698 -0.57930 -0.53921 -0.53543 Alpha occ. eigenvalues -- -0.52618 -0.51933 -0.51428 -0.50268 -0.48708 Alpha occ. eigenvalues -- -0.48332 -0.47925 -0.47240 -0.46824 -0.45640 Alpha occ. eigenvalues -- -0.44871 -0.43779 -0.43019 -0.42772 -0.42610 Alpha occ. eigenvalues -- -0.41376 -0.40883 -0.39971 -0.39929 -0.38289 Alpha occ. eigenvalues -- -0.37998 -0.37797 -0.36507 -0.36084 -0.34817 Alpha occ. eigenvalues -- -0.34067 -0.32955 -0.32365 -0.31580 -0.30890 Alpha occ. eigenvalues -- -0.28884 -0.28419 -0.27925 -0.27337 -0.26365 Alpha occ. eigenvalues -- -0.25996 -0.25462 -0.22226 Alpha virt. eigenvalues -- -0.00560 -0.00076 0.06592 0.07527 0.08539 Alpha virt. eigenvalues -- 0.08917 0.09537 0.10507 0.11785 0.12204 Alpha virt. eigenvalues -- 0.12427 0.13231 0.13458 0.13718 0.14477 Alpha virt. eigenvalues -- 0.15119 0.15425 0.15918 0.16216 0.16363 Alpha virt. eigenvalues -- 0.16583 0.17092 0.17449 0.17775 0.19283 Alpha virt. eigenvalues -- 0.19530 0.20097 0.20293 0.21731 0.22373 Alpha virt. eigenvalues -- 0.22913 0.23604 0.25165 0.26022 0.26275 Alpha virt. eigenvalues -- 0.26810 0.27574 0.29053 0.30336 0.31041 Alpha virt. eigenvalues -- 0.32987 0.33914 0.34832 0.35803 0.37415 Alpha virt. eigenvalues -- 0.47425 0.49776 0.50428 0.50589 0.51210 Alpha virt. eigenvalues -- 0.51654 0.53134 0.53437 0.53986 0.54145 Alpha virt. eigenvalues -- 0.54804 0.55515 0.56092 0.56547 0.56720 Alpha virt. eigenvalues -- 0.58107 0.58867 0.59006 0.59875 0.60188 Alpha virt. eigenvalues -- 0.60661 0.61406 0.62455 0.62791 0.63675 Alpha virt. eigenvalues -- 0.64500 0.64768 0.65706 0.66829 0.69359 Alpha virt. eigenvalues -- 0.69888 0.71838 0.73280 0.73830 0.75230 Alpha virt. eigenvalues -- 0.75755 0.77059 0.77319 0.79645 0.80738 Alpha virt. eigenvalues -- 0.81184 0.81878 0.82969 0.83780 0.84050 Alpha virt. eigenvalues -- 0.84361 0.85007 0.85141 0.85342 0.85951 Alpha virt. eigenvalues -- 0.86402 0.87341 0.87694 0.88298 0.88578 Alpha virt. eigenvalues -- 0.89574 0.90717 0.91282 0.92498 0.92876 Alpha virt. eigenvalues -- 0.93174 0.93510 0.95155 0.95758 0.96686 Alpha virt. eigenvalues -- 0.97151 0.98468 0.99777 1.00671 1.01370 Alpha virt. eigenvalues -- 1.02722 1.04697 1.04981 1.05862 1.06589 Alpha virt. eigenvalues -- 1.09055 1.10369 1.11580 1.12757 1.15581 Alpha virt. eigenvalues -- 1.16775 1.17668 1.18384 1.19246 1.20596 Alpha virt. eigenvalues -- 1.22487 1.22908 1.24380 1.26804 1.27247 Alpha virt. eigenvalues -- 1.28260 1.30044 1.30928 1.32919 1.34360 Alpha virt. eigenvalues -- 1.36889 1.37433 1.38219 1.39525 1.40388 Alpha virt. eigenvalues -- 1.43348 1.44807 1.45193 1.46460 1.47933 Alpha virt. eigenvalues -- 1.49730 1.50909 1.52000 1.52483 1.52847 Alpha virt. eigenvalues -- 1.54884 1.57018 1.58016 1.59301 1.61870 Alpha virt. eigenvalues -- 1.63077 1.64041 1.67226 1.68364 1.68800 Alpha virt. eigenvalues -- 1.71044 1.72011 1.73547 1.75000 1.76876 Alpha virt. eigenvalues -- 1.78660 1.78794 1.80564 1.81624 1.82302 Alpha virt. eigenvalues -- 1.84225 1.85217 1.86530 1.87772 1.88142 Alpha virt. eigenvalues -- 1.89345 1.89965 1.91951 1.93105 1.94571 Alpha virt. eigenvalues -- 1.95048 1.96277 1.97817 1.97974 1.98220 Alpha virt. eigenvalues -- 1.98787 2.01678 2.02860 2.03480 2.05592 Alpha virt. eigenvalues -- 2.06110 2.06555 2.07357 2.08166 2.08780 Alpha virt. eigenvalues -- 2.09432 2.10141 2.11663 2.11856 2.12828 Alpha virt. eigenvalues -- 2.14055 2.14931 2.16436 2.16787 2.17413 Alpha virt. eigenvalues -- 2.17675 2.19946 2.21649 2.23226 2.24701 Alpha virt. eigenvalues -- 2.25715 2.26361 2.27784 2.31215 2.31921 Alpha virt. eigenvalues -- 2.33102 2.34961 2.35195 2.36131 2.37305 Alpha virt. eigenvalues -- 2.39482 2.42564 2.45208 2.45367 2.49227 Alpha virt. eigenvalues -- 2.50639 2.51302 2.52383 2.52669 2.53674 Alpha virt. eigenvalues -- 2.56075 2.59684 2.61282 2.64511 2.66243 Alpha virt. eigenvalues -- 2.66581 2.67489 2.69258 2.69489 2.70490 Alpha virt. eigenvalues -- 2.75021 2.76588 2.78216 2.79532 2.81404 Alpha virt. eigenvalues -- 2.83028 2.86992 2.87166 2.89394 2.93162 Alpha virt. eigenvalues -- 2.94690 2.97488 2.98237 2.99372 3.03375 Alpha virt. eigenvalues -- 3.04431 3.06209 3.13633 3.18722 3.42506 Alpha virt. eigenvalues -- 3.76222 3.81443 3.97538 4.04529 4.06544 Alpha virt. eigenvalues -- 4.08591 4.11369 4.13800 4.20357 4.24611 Alpha virt. eigenvalues -- 4.25879 4.27435 4.31590 4.36075 4.37086 Alpha virt. eigenvalues -- 4.41442 4.46017 4.56523 4.59834 4.68215 Alpha virt. eigenvalues -- 4.77660 4.78597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083210 0.155054 -0.050314 -0.039332 0.291108 -0.008629 2 O 0.155054 8.392852 0.175102 -0.043679 -0.032131 0.002958 3 C -0.050314 0.175102 4.805531 0.208248 -0.043046 0.003692 4 O -0.039332 -0.043679 0.208248 8.372076 0.203338 -0.026477 5 C 0.291108 -0.032131 -0.043046 0.203338 5.026538 0.306162 6 C -0.008629 0.002958 0.003692 -0.026477 0.306162 4.940259 7 C -0.009448 0.000064 -0.000117 0.002010 -0.014002 0.306993 8 O -0.035544 0.001306 -0.000011 0.000032 -0.010777 -0.033387 9 C 0.305248 -0.020610 0.004658 0.003268 -0.019199 -0.024789 10 C -0.032278 -0.000606 -0.000170 -0.000070 0.004283 -0.000096 11 O 0.001248 -0.003588 0.000250 -0.000002 0.000033 -0.000004 12 H 0.001566 0.022460 0.000028 0.000058 0.000306 0.000001 13 H -0.014838 0.000279 -0.000020 -0.000001 -0.000010 -0.000012 14 H 0.005968 -0.000068 0.000010 0.000001 -0.000125 0.000006 15 H -0.061541 0.003335 -0.000184 -0.000010 -0.009923 0.000527 16 O -0.002483 0.000007 -0.000001 0.000030 -0.007782 -0.051531 17 C 0.000069 -0.000000 0.000000 0.000000 0.000034 0.006213 18 H 0.000142 -0.000000 0.000000 0.000000 -0.000042 -0.000029 19 H -0.000017 0.000000 0.000000 0.000000 0.000036 0.000040 20 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000004 -0.000160 21 H -0.000359 0.000004 0.000003 -0.000036 0.006600 -0.046072 22 H -0.007370 -0.000099 0.000026 0.000657 -0.058679 0.359542 23 O 0.004033 -0.000017 -0.000083 -0.001047 -0.032346 0.220216 24 H 0.000233 0.000004 -0.000106 0.005265 -0.008502 -0.021570 25 H -0.051640 -0.002011 0.000808 -0.046924 0.356798 -0.045799 26 C 0.004847 -0.027886 0.326102 -0.043207 -0.007517 -0.000315 27 C -0.000092 0.002503 -0.047655 -0.001079 -0.000016 0.000003 28 C 0.000004 -0.000085 0.006313 0.000022 0.000000 -0.000000 29 C 0.000000 0.000001 0.000154 -0.000001 -0.000003 0.000000 30 C -0.000016 0.000532 0.005363 0.000031 0.000038 0.000001 31 C -0.000228 -0.002332 -0.039431 -0.001243 0.001324 0.000015 32 H -0.001446 0.013947 -0.012326 -0.000133 0.000596 0.000044 33 H -0.000000 0.000000 -0.000129 0.000001 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 -0.000140 0.000001 0.000000 0.000000 40 H -0.000010 0.000077 -0.008972 0.000389 0.000004 0.000000 41 H -0.003266 -0.038853 0.376683 -0.053791 0.006003 0.000123 42 H 0.347163 -0.043531 -0.001463 -0.002262 -0.057506 -0.000250 7 8 9 10 11 12 1 C -0.009448 -0.035544 0.305248 -0.032278 0.001248 0.001566 2 O 0.000064 0.001306 -0.020610 -0.000606 -0.003588 0.022460 3 C -0.000117 -0.000011 0.004658 -0.000170 0.000250 0.000028 4 O 0.002010 0.000032 0.003268 -0.000070 -0.000002 0.000058 5 C -0.014002 -0.010777 -0.019199 0.004283 0.000033 0.000306 6 C 0.306993 -0.033387 -0.024789 -0.000096 -0.000004 0.000001 7 C 4.737551 0.216612 -0.013091 0.002852 -0.000029 -0.000009 8 O 0.216612 8.368908 0.153353 -0.028483 0.001366 0.000023 9 C -0.013091 0.153353 4.977736 0.345408 -0.038632 -0.009220 10 C 0.002852 -0.028483 0.345408 4.849930 0.263799 -0.030098 11 O -0.000029 0.001366 -0.038632 0.263799 8.236506 0.235007 12 H -0.000009 0.000023 -0.009220 -0.030098 0.235007 0.365458 13 H -0.000184 0.004611 -0.045382 0.349845 -0.035542 -0.003906 14 H -0.000082 0.003461 -0.033555 0.370671 -0.036376 0.006166 15 H -0.007635 -0.033625 0.359194 -0.046775 0.006193 -0.000598 16 O 0.212507 -0.058274 0.000759 0.000126 0.000001 -0.000000 17 C -0.032040 -0.002105 -0.000300 -0.000084 0.000000 -0.000000 18 H -0.007120 0.010876 0.000208 -0.000188 -0.000001 0.000000 19 H -0.008954 -0.001049 0.000173 0.000003 0.000000 -0.000000 20 H 0.005208 0.000003 -0.000035 0.000000 0.000000 0.000000 21 H 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0.282948 -0.042994 -0.004520 30 C 0.508252 -0.040842 0.346388 -0.054380 0.004240 0.000033 31 C 4.976738 0.350631 -0.040392 0.003100 -0.000129 0.000000 32 H 0.350631 0.577828 -0.005698 -0.000054 0.000003 -0.000000 33 H -0.040392 -0.005698 0.582623 -0.000003 -0.000214 0.000028 34 O 0.003100 -0.000054 -0.000003 8.194376 0.247535 -0.035180 35 C -0.000129 0.000003 -0.000214 0.247535 4.895400 0.363026 36 H 0.000000 -0.000000 0.000028 -0.035180 0.363026 0.597183 37 H -0.000000 -0.000000 0.000030 -0.035266 0.362920 -0.049135 38 H 0.000004 -0.000000 -0.000029 -0.033364 0.386644 -0.031517 39 H 0.000688 0.000015 -0.000160 -0.007778 0.006229 0.001729 40 H 0.006248 -0.000171 0.000017 -0.000050 -0.000007 0.000001 41 H 0.007079 0.000298 0.000003 -0.000000 0.000000 -0.000000 42 H 0.000043 0.000106 -0.000000 0.000000 -0.000000 -0.000000 37 38 39 40 41 42 1 C -0.000000 -0.000000 -0.000000 -0.000010 -0.003266 0.347163 2 O 0.000000 0.000000 0.000000 0.000077 -0.038853 -0.043531 3 C -0.000000 -0.000000 -0.000140 -0.008972 0.376683 -0.001463 4 O -0.000000 0.000000 0.000001 0.000389 -0.053791 -0.002262 5 C 0.000000 0.000000 0.000000 0.000004 0.006003 -0.057506 6 C -0.000000 0.000000 0.000000 0.000000 0.000123 -0.000250 7 C 0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.001645 8 O -0.000000 -0.000000 -0.000000 0.000000 0.000003 0.004090 9 C 0.000000 -0.000000 0.000000 -0.000000 -0.000407 -0.047461 10 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000009 -0.009389 11 O 0.000000 0.000000 0.000000 0.000000 0.000002 0.000091 12 H -0.000000 0.000000 -0.000000 -0.000000 -0.000013 0.000060 13 H -0.000000 0.000000 -0.000000 0.000000 0.000001 0.007128 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000130 15 H -0.000000 0.000000 -0.000000 0.000000 0.000011 0.007232 16 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000111 17 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000002 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 19 H -0.000000 0.000000 0.000000 -0.000000 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-0.000000 36 H -0.049135 -0.031517 0.001729 0.000001 -0.000000 -0.000000 37 H 0.597786 -0.031619 0.001854 0.000004 0.000000 0.000000 38 H -0.031619 0.534429 -0.000107 -0.000000 -0.000000 0.000000 39 H 0.001854 -0.000107 0.590655 -0.005394 0.000000 0.000000 40 H 0.000004 -0.000000 -0.005394 0.598662 0.007089 0.000004 41 H 0.000000 -0.000000 0.000000 0.007089 0.638689 0.003550 42 H 0.000000 0.000000 0.000000 0.000004 0.003550 0.646051 Mulliken charges: 1 1 C 0.118958 2 O -0.554990 3 C 0.291200 4 O -0.536134 5 C 0.098409 6 C 0.112326 7 C 0.331897 8 O -0.515121 9 C 0.094367 10 C -0.038640 11 O -0.630377 12 H 0.412582 13 H 0.125548 14 H 0.154864 15 H 0.151401 16 O -0.456248 17 C -0.207992 18 H 0.154201 19 H 0.141680 20 H 0.165174 21 H 0.140779 22 H 0.128096 23 O -0.627098 24 H 0.406389 25 H 0.161972 26 C 0.151314 27 C -0.186328 28 C -0.198497 29 C 0.380951 30 C -0.174773 31 C -0.175682 32 H 0.145368 33 H 0.142719 34 O -0.504294 35 C -0.216404 36 H 0.153752 37 H 0.153366 38 H 0.172250 39 H 0.133832 40 H 0.131393 41 H 0.133833 42 H 0.133955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252913 2 O -0.554990 3 C 0.425033 4 O -0.536134 5 C 0.260381 6 C 0.240422 7 C 0.472676 8 O -0.515121 9 C 0.245768 10 C 0.241773 11 O -0.217795 16 O -0.456248 17 C 0.253063 23 O -0.220709 26 C 0.151314 27 C -0.054936 28 C -0.064665 29 C 0.380951 30 C -0.032054 31 C -0.030314 34 O -0.504294 35 C 0.262965 Electronic spatial extent (au): = 8869.3161 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8922 Y= -1.4579 Z= -1.5550 Tot= 2.8503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.5606 YY= -141.5098 ZZ= -120.7097 XY= -1.6321 XZ= -6.2807 YZ= -1.0703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.0327 YY= -19.9164 ZZ= 0.8837 XY= -1.6321 XZ= -6.2807 YZ= -1.0703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 112.9030 YYY= -39.8421 ZZZ= 4.9388 XYY= 15.8668 XXY= -36.4871 XXZ= 5.8692 XZZ= -26.2200 YZZ= -6.0759 YYZ= -18.5077 XYZ= 6.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7142.5980 YYYY= -1839.8261 ZZZZ= -977.4085 XXXY= -121.5288 XXXZ= -148.2962 YYYX= 30.7986 YYYZ= -7.5110 ZZZX= -45.5387 ZZZY= -5.3707 XXYY= -1774.5960 XXZZ= -1548.1336 YYZZ= -434.1484 XXYZ= -25.3709 YYXZ= 25.2924 ZZXY= 26.4607 N-N= 1.928738069866D+03 E-N=-6.450610229653D+03 KE= 1.100346080973D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C15H20O7\ZDANOVSKAIA\23-Aug -2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\4,5-sugar C15H2 0O7\\0,1\C,-0.1187483521,0.0581461789,0.0279306528\O,-0.1381426317,0.1 453280616,1.4528743672\C,1.2422752332,0.1763501204,1.8497679054\O,2.01 94790571,-0.278500582,0.7108211135\C,1.0768682383,-0.834885763,-0.2033 362304\C,1.4389064668,-0.7945410516,-1.6753767919\C,0.1639102126,-1.26 42664771,-2.4316643705\O,-0.9846369407,-0.4896261905,-2.0756065602\C,- 1.344605824,-0.4995445558,-0.6773018887\C,-2.5940763928,0.359215558,-0 .4981386836\O,-3.0526845123,0.3072151691,0.8421284503\H,-2.3099156178, 0.5531982115,1.419601108\H,-2.3796689489,1.3892527774,-0.8275209215\H, -3.4014306567,-0.0286477966,-1.1262607812\H,-1.5576652923,-1.520533134 9,-0.337855262\O,-0.0157114873,-2.6234989201,-2.1702137549\C,-0.960155 892,-3.2556019317,-3.0257388879\H,-1.9600708071,-2.8186208347,-2.91800 54652\H,-0.6484322585,-3.1784989665,-4.0775100888\H,-0.987083435,-4.30 8016793,-2.7356470326\H,0.2800325657,-1.0845316484,-3.5085915838\H,1.6 279970342,0.2490638576,-1.9729286582\O,2.5171458876,-1.6287403342,-2.0 46824244\H,3.2739412487,-1.3699356985,-1.4970654623\H,0.8465039439,-1. 872111644,0.0749412819\C,1.4631498756,-0.6650858603,3.0801066796\C,2.5 047822124,-0.3418490249,3.949992511\C,2.7861990638,-1.1238677684,5.072 2626593\C,2.0021191802,-2.2533151264,5.3359550857\C,0.9441937438,-2.58 09038277,4.4731920157\C,0.681018746,-1.7955901252,3.3600751021\H,-0.15 07670998,-2.0432415793,2.709247495\H,0.3410218084,-3.4537331625,4.7026 664916\O,2.176661601,-3.0881492072,6.3996805487\C,3.2283096207,-2.8080 950979,7.3103389756\H,4.208260152,-2.8347261685,6.8157967301\H,3.09453 93603,-1.8311724758,7.7934427218\H,3.1851557016,-3.5931835735,8.067306 6996\H,3.6027632228,-0.8432075541,5.7273888518\H,3.1169017495,0.535798 1536,3.7531853624\H,1.5578491611,1.2133531504,2.0268375837\H,0.0792404 851,1.0568724477,-0.394478706\\Version=ES64L-G16RevC.01\State=1-A\HF=- 1110.1240119\RMSD=3.629e-09\RMSF=9.289e-06\Dipole=1.015803,0.1986785,0 .4315021\Quadrupole=-6.0762949,-2.4739555,8.5502504,5.5969316,12.01332 88,-0.3895968\PG=C01 [X(C15H20O7)]\\@ The archive entry for this job was punched. Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 4 hours 41 minutes 43.4 seconds. Elapsed time: 0 days 0 hours 23 minutes 34.6 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 08:41:32 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-13362/513769/Gau-27685.chk" ------------------ 4,5-sugar C15H20O7 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1187483521,0.0581461789,0.0279306528 O,0,-0.1381426317,0.1453280616,1.4528743672 C,0,1.2422752332,0.1763501204,1.8497679054 O,0,2.0194790571,-0.278500582,0.7108211135 C,0,1.0768682383,-0.834885763,-0.2033362304 C,0,1.4389064668,-0.7945410516,-1.6753767919 C,0,0.1639102126,-1.2642664771,-2.4316643705 O,0,-0.9846369407,-0.4896261905,-2.0756065602 C,0,-1.344605824,-0.4995445558,-0.6773018887 C,0,-2.5940763928,0.359215558,-0.4981386836 O,0,-3.0526845123,0.3072151691,0.8421284503 H,0,-2.3099156178,0.5531982115,1.419601108 H,0,-2.3796689489,1.3892527774,-0.8275209215 H,0,-3.4014306567,-0.0286477966,-1.1262607812 H,0,-1.5576652923,-1.5205331349,-0.337855262 O,0,-0.0157114873,-2.6234989201,-2.1702137549 C,0,-0.960155892,-3.2556019317,-3.0257388879 H,0,-1.9600708071,-2.8186208347,-2.9180054652 H,0,-0.6484322585,-3.1784989665,-4.0775100888 H,0,-0.987083435,-4.308016793,-2.7356470326 H,0,0.2800325657,-1.0845316484,-3.5085915838 H,0,1.6279970342,0.2490638576,-1.9729286582 O,0,2.5171458876,-1.6287403342,-2.046824244 H,0,3.2739412487,-1.3699356985,-1.4970654623 H,0,0.8465039439,-1.872111644,0.0749412819 C,0,1.4631498756,-0.6650858603,3.0801066796 C,0,2.5047822124,-0.3418490249,3.949992511 C,0,2.7861990638,-1.1238677684,5.0722626593 C,0,2.0021191802,-2.2533151264,5.3359550857 C,0,0.9441937438,-2.5809038277,4.4731920157 C,0,0.681018746,-1.7955901252,3.3600751021 H,0,-0.1507670998,-2.0432415793,2.709247495 H,0,0.3410218084,-3.4537331625,4.7026664916 O,0,2.176661601,-3.0881492072,6.3996805487 C,0,3.2283096207,-2.8080950979,7.3103389756 H,0,4.208260152,-2.8347261685,6.8157967301 H,0,3.0945393603,-1.8311724758,7.7934427218 H,0,3.1851557016,-3.5931835735,8.0673066996 H,0,3.6027632228,-0.8432075541,5.7273888518 H,0,3.1169017495,0.5357981536,3.7531853624 H,0,1.5578491611,1.2133531504,2.0268375837 H,0,0.0792404851,1.0568724477,-0.394478706 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(1,5) 1.5101 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5202 calculate D2E/DX2 analytically ! ! R4 R(1,42) 1.1023 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4367 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4519 calculate D2E/DX2 analytically ! ! R7 R(3,26) 1.5068 calculate D2E/DX2 analytically ! ! R8 R(3,41) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4261 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5164 calculate D2E/DX2 analytically ! ! R11 R(5,25) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5551 calculate D2E/DX2 analytically ! ! R13 R(6,22) 1.1015 calculate D2E/DX2 analytically ! ! R14 R(6,23) 1.413 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4304 calculate D2E/DX2 analytically ! ! R16 R(7,16) 1.3958 calculate D2E/DX2 analytically ! ! R17 R(7,21) 1.098 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.4439 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5267 calculate D2E/DX2 analytically ! ! R20 R(9,15) 1.0968 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.4175 calculate D2E/DX2 analytically ! ! R22 R(10,13) 1.1025 calculate D2E/DX2 analytically ! ! R23 R(10,14) 1.094 calculate D2E/DX2 analytically ! ! R24 R(11,12) 0.9725 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.4225 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.0965 calculate D2E/DX2 analytically ! ! R27 R(17,19) 1.0997 calculate D2E/DX2 analytically ! ! R28 R(17,20) 1.092 calculate D2E/DX2 analytically ! ! R29 R(23,24) 0.9705 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.3951 calculate D2E/DX2 analytically ! ! R31 R(26,31) 1.4029 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.3965 calculate D2E/DX2 analytically ! ! R33 R(27,40) 1.088 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.4 calculate D2E/DX2 analytically ! ! R35 R(28,39) 1.0839 calculate D2E/DX2 analytically ! ! R36 R(29,30) 1.4039 calculate D2E/DX2 analytically ! ! R37 R(29,34) 1.3634 calculate D2E/DX2 analytically ! ! R38 R(30,31) 1.3874 calculate D2E/DX2 analytically ! ! R39 R(30,33) 1.0855 calculate D2E/DX2 analytically ! ! R40 R(31,32) 1.0848 calculate D2E/DX2 analytically ! ! R41 R(34,35) 1.419 calculate D2E/DX2 analytically ! ! R42 R(35,36) 1.098 calculate D2E/DX2 analytically ! ! R43 R(35,37) 1.098 calculate D2E/DX2 analytically ! ! R44 R(35,38) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 101.5199 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.3227 calculate D2E/DX2 analytically ! ! A3 A(2,1,42) 109.2426 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 110.5143 calculate D2E/DX2 analytically ! ! A5 A(5,1,42) 109.5666 calculate D2E/DX2 analytically ! ! A6 A(9,1,42) 107.424 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.3066 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 106.9091 calculate D2E/DX2 analytically ! ! A9 A(2,3,26) 110.7537 calculate D2E/DX2 analytically ! ! A10 A(2,3,41) 109.9376 calculate D2E/DX2 analytically ! ! A11 A(4,3,26) 112.7739 calculate D2E/DX2 analytically ! ! A12 A(4,3,41) 105.5717 calculate D2E/DX2 analytically ! ! A13 A(26,3,41) 110.7006 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 105.7385 calculate D2E/DX2 analytically ! ! A15 A(1,5,4) 101.2112 calculate D2E/DX2 analytically ! ! A16 A(1,5,6) 108.7806 calculate D2E/DX2 analytically ! ! A17 A(1,5,25) 110.7077 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 117.005 calculate D2E/DX2 analytically ! ! A19 A(4,5,25) 110.1609 calculate D2E/DX2 analytically ! ! A20 A(6,5,25) 108.732 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 105.5642 calculate D2E/DX2 analytically ! ! A22 A(5,6,22) 109.1717 calculate D2E/DX2 analytically ! ! A23 A(5,6,23) 114.9398 calculate D2E/DX2 analytically ! ! A24 A(7,6,22) 107.1903 calculate D2E/DX2 analytically ! ! A25 A(7,6,23) 108.6317 calculate D2E/DX2 analytically ! ! A26 A(22,6,23) 110.9364 calculate D2E/DX2 analytically ! ! A27 A(6,7,8) 111.9441 calculate D2E/DX2 analytically ! ! A28 A(6,7,16) 107.9732 calculate D2E/DX2 analytically ! ! A29 A(6,7,21) 109.9289 calculate D2E/DX2 analytically ! ! A30 A(8,7,16) 112.1744 calculate D2E/DX2 analytically ! ! A31 A(8,7,21) 103.9114 calculate D2E/DX2 analytically ! ! A32 A(16,7,21) 110.9007 calculate D2E/DX2 analytically ! ! A33 A(7,8,9) 115.9455 calculate D2E/DX2 analytically ! ! A34 A(1,9,8) 104.223 calculate D2E/DX2 analytically ! ! A35 A(1,9,10) 113.5253 calculate D2E/DX2 analytically ! ! A36 A(1,9,15) 110.7658 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 108.2893 calculate D2E/DX2 analytically ! ! A38 A(8,9,15) 110.7641 calculate D2E/DX2 analytically ! ! A39 A(10,9,15) 109.1662 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 110.8002 calculate D2E/DX2 analytically ! ! A41 A(9,10,13) 109.3488 calculate D2E/DX2 analytically ! ! A42 A(9,10,14) 109.7053 calculate D2E/DX2 analytically ! ! A43 A(11,10,13) 112.3139 calculate D2E/DX2 analytically ! ! A44 A(11,10,14) 106.924 calculate D2E/DX2 analytically ! ! A45 A(13,10,14) 107.6519 calculate D2E/DX2 analytically ! ! A46 A(10,11,12) 107.7625 calculate D2E/DX2 analytically ! ! A47 A(7,16,17) 113.9239 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 111.6702 calculate D2E/DX2 analytically ! ! A49 A(16,17,19) 110.8462 calculate D2E/DX2 analytically ! ! A50 A(16,17,20) 106.5505 calculate D2E/DX2 analytically ! ! A51 A(18,17,19) 108.936 calculate D2E/DX2 analytically ! ! A52 A(18,17,20) 109.6017 calculate D2E/DX2 analytically ! ! A53 A(19,17,20) 109.186 calculate D2E/DX2 analytically ! ! A54 A(6,23,24) 106.7801 calculate D2E/DX2 analytically ! ! A55 A(3,26,27) 119.2877 calculate D2E/DX2 analytically ! ! A56 A(3,26,31) 122.0873 calculate D2E/DX2 analytically ! ! A57 A(27,26,31) 118.5903 calculate D2E/DX2 analytically ! ! A58 A(26,27,28) 121.454 calculate D2E/DX2 analytically ! ! A59 A(26,27,40) 119.6171 calculate D2E/DX2 analytically ! ! A60 A(28,27,40) 118.9286 calculate D2E/DX2 analytically ! ! A61 A(27,28,29) 119.3585 calculate D2E/DX2 analytically ! ! A62 A(27,28,39) 119.5089 calculate D2E/DX2 analytically ! ! A63 A(29,28,39) 121.1314 calculate D2E/DX2 analytically ! ! A64 A(28,29,30) 119.6398 calculate D2E/DX2 analytically ! ! A65 A(28,29,34) 124.6969 calculate D2E/DX2 analytically ! ! A66 A(30,29,34) 115.6619 calculate D2E/DX2 analytically ! ! A67 A(29,30,31) 120.2589 calculate D2E/DX2 analytically ! ! A68 A(29,30,33) 118.4534 calculate D2E/DX2 analytically ! ! A69 A(31,30,33) 121.2868 calculate D2E/DX2 analytically ! ! A70 A(26,31,30) 120.6948 calculate D2E/DX2 analytically ! ! A71 A(26,31,32) 119.4534 calculate D2E/DX2 analytically ! ! A72 A(30,31,32) 119.8385 calculate D2E/DX2 analytically ! ! A73 A(29,34,35) 118.3404 calculate D2E/DX2 analytically ! ! A74 A(34,35,36) 111.5672 calculate D2E/DX2 analytically ! ! A75 A(34,35,37) 111.5708 calculate D2E/DX2 analytically ! ! A76 A(34,35,38) 105.8916 calculate D2E/DX2 analytically ! ! A77 A(36,35,37) 109.1764 calculate D2E/DX2 analytically ! ! A78 A(36,35,38) 109.2823 calculate D2E/DX2 analytically ! ! A79 A(37,35,38) 109.27 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 36.6375 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 157.7105 calculate D2E/DX2 analytically ! ! D3 D(42,1,2,3) -79.0306 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -43.8248 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -167.6275 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,25) 72.9547 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,4) -170.2118 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,6) 65.9855 calculate D2E/DX2 analytically ! ! D9 D(9,1,5,25) -53.4323 calculate D2E/DX2 analytically ! ! D10 D(42,1,5,4) 71.6046 calculate D2E/DX2 analytically ! ! D11 D(42,1,5,6) -52.1981 calculate D2E/DX2 analytically ! ! D12 D(42,1,5,25) -171.6159 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,8) -178.245 calculate D2E/DX2 analytically ! ! D14 D(2,1,9,10) 64.1464 calculate D2E/DX2 analytically ! ! D15 D(2,1,9,15) -59.0849 calculate D2E/DX2 analytically ! ! D16 D(5,1,9,8) -61.8927 calculate D2E/DX2 analytically ! ! D17 D(5,1,9,10) -179.5013 calculate D2E/DX2 analytically ! ! D18 D(5,1,9,15) 57.2673 calculate D2E/DX2 analytically ! ! D19 D(42,1,9,8) 57.5928 calculate D2E/DX2 analytically ! ! D20 D(42,1,9,10) -60.0158 calculate D2E/DX2 analytically ! ! D21 D(42,1,9,15) 176.7528 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -16.2246 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,26) -139.4448 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,41) 97.9008 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -12.3777 calculate D2E/DX2 analytically ! ! D26 D(26,3,4,5) 109.5808 calculate D2E/DX2 analytically ! ! D27 D(41,3,4,5) -129.4234 calculate D2E/DX2 analytically ! ! D28 D(2,3,26,27) -152.1835 calculate D2E/DX2 analytically ! ! D29 D(2,3,26,31) 29.9914 calculate D2E/DX2 analytically ! ! D30 D(4,3,26,27) 88.0528 calculate D2E/DX2 analytically ! ! D31 D(4,3,26,31) -89.7724 calculate D2E/DX2 analytically ! ! D32 D(41,3,26,27) -29.9737 calculate D2E/DX2 analytically ! ! D33 D(41,3,26,31) 152.2011 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,1) 34.087 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 152.0816 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,25) -83.0927 calculate D2E/DX2 analytically ! ! D37 D(1,5,6,7) -58.0661 calculate D2E/DX2 analytically ! ! D38 D(1,5,6,22) 56.8728 calculate D2E/DX2 analytically ! ! D39 D(1,5,6,23) -177.754 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) -171.8816 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,22) -56.9428 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,23) 68.4304 calculate D2E/DX2 analytically ! ! D43 D(25,5,6,7) 62.577 calculate D2E/DX2 analytically ! ! D44 D(25,5,6,22) 177.5158 calculate D2E/DX2 analytically ! ! D45 D(25,5,6,23) -57.111 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) 54.4748 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,16) -69.4761 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,21) 169.4223 calculate D2E/DX2 analytically ! ! D49 D(22,6,7,8) -61.8212 calculate D2E/DX2 analytically ! ! D50 D(22,6,7,16) 174.2279 calculate D2E/DX2 analytically ! ! D51 D(22,6,7,21) 53.1262 calculate D2E/DX2 analytically ! ! D52 D(23,6,7,8) 178.2429 calculate D2E/DX2 analytically ! ! D53 D(23,6,7,16) 54.292 calculate D2E/DX2 analytically ! ! D54 D(23,6,7,21) -66.8096 calculate D2E/DX2 analytically ! ! D55 D(5,6,23,24) -56.5651 calculate D2E/DX2 analytically ! ! D56 D(7,6,23,24) -174.5386 calculate D2E/DX2 analytically ! ! D57 D(22,6,23,24) 67.885 calculate D2E/DX2 analytically ! ! D58 D(6,7,8,9) -59.1262 calculate D2E/DX2 analytically ! ! D59 D(16,7,8,9) 62.4378 calculate D2E/DX2 analytically ! ! D60 D(21,7,8,9) -177.7054 calculate D2E/DX2 analytically ! ! D61 D(6,7,16,17) -166.6426 calculate D2E/DX2 analytically ! ! D62 D(8,7,16,17) 69.5455 calculate D2E/DX2 analytically ! ! D63 D(21,7,16,17) -46.1477 calculate D2E/DX2 analytically ! ! D64 D(7,8,9,1) 59.6192 calculate D2E/DX2 analytically ! ! D65 D(7,8,9,10) -179.2189 calculate D2E/DX2 analytically ! ! D66 D(7,8,9,15) -59.542 calculate D2E/DX2 analytically ! ! D67 D(1,9,10,11) -69.0819 calculate D2E/DX2 analytically ! ! D68 D(1,9,10,13) 55.241 calculate D2E/DX2 analytically ! ! D69 D(1,9,10,14) 173.09 calculate D2E/DX2 analytically ! ! D70 D(8,9,10,11) 175.6972 calculate D2E/DX2 analytically ! ! D71 D(8,9,10,13) -59.9799 calculate D2E/DX2 analytically ! ! D72 D(8,9,10,14) 57.8691 calculate D2E/DX2 analytically ! ! D73 D(15,9,10,11) 55.022 calculate D2E/DX2 analytically ! ! D74 D(15,9,10,13) 179.3449 calculate D2E/DX2 analytically ! ! D75 D(15,9,10,14) -62.8061 calculate D2E/DX2 analytically ! ! D76 D(9,10,11,12) 54.1436 calculate D2E/DX2 analytically ! ! D77 D(13,10,11,12) -68.4725 calculate D2E/DX2 analytically ! ! D78 D(14,10,11,12) 173.6556 calculate D2E/DX2 analytically ! ! D79 D(7,16,17,18) -61.7503 calculate D2E/DX2 analytically ! ! D80 D(7,16,17,19) 59.915 calculate D2E/DX2 analytically ! ! D81 D(7,16,17,20) 178.6013 calculate D2E/DX2 analytically ! ! D82 D(3,26,27,28) -177.2158 calculate D2E/DX2 analytically ! ! D83 D(3,26,27,40) 2.5816 calculate D2E/DX2 analytically ! ! D84 D(31,26,27,28) 0.6858 calculate D2E/DX2 analytically ! ! D85 D(31,26,27,40) -179.5169 calculate D2E/DX2 analytically ! ! D86 D(3,26,31,30) 177.3764 calculate D2E/DX2 analytically ! ! D87 D(3,26,31,32) -3.9497 calculate D2E/DX2 analytically ! ! D88 D(27,26,31,30) -0.4633 calculate D2E/DX2 analytically ! ! D89 D(27,26,31,32) 178.2106 calculate D2E/DX2 analytically ! ! D90 D(26,27,28,29) -0.3609 calculate D2E/DX2 analytically ! ! D91 D(26,27,28,39) -179.966 calculate D2E/DX2 analytically ! ! D92 D(40,27,28,29) 179.8404 calculate D2E/DX2 analytically ! ! D93 D(40,27,28,39) 0.2352 calculate D2E/DX2 analytically ! ! D94 D(27,28,29,30) -0.1928 calculate D2E/DX2 analytically ! ! D95 D(27,28,29,34) -179.7442 calculate D2E/DX2 analytically ! ! D96 D(39,28,29,30) 179.4057 calculate D2E/DX2 analytically ! ! D97 D(39,28,29,34) -0.1456 calculate D2E/DX2 analytically ! ! D98 D(28,29,30,31) 0.4091 calculate D2E/DX2 analytically ! ! D99 D(28,29,30,33) -179.2558 calculate D2E/DX2 analytically ! ! D100 D(34,29,30,31) 179.9998 calculate D2E/DX2 analytically ! ! D101 D(34,29,30,33) 0.3349 calculate D2E/DX2 analytically ! ! D102 D(28,29,34,35) -0.2887 calculate D2E/DX2 analytically ! ! D103 D(30,29,34,35) -179.8561 calculate D2E/DX2 analytically ! ! D104 D(29,30,31,26) -0.0769 calculate D2E/DX2 analytically ! ! D105 D(29,30,31,32) -178.7458 calculate D2E/DX2 analytically ! ! D106 D(33,30,31,26) 179.5783 calculate D2E/DX2 analytically ! ! D107 D(33,30,31,32) 0.9094 calculate D2E/DX2 analytically ! ! D108 D(29,34,35,36) -61.0026 calculate D2E/DX2 analytically ! ! D109 D(29,34,35,37) 61.4139 calculate D2E/DX2 analytically ! ! D110 D(29,34,35,38) -179.8007 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 -0.118748 0.058146 0.027931 2 8 0 -0.138143 0.145328 1.452874 3 6 0 1.242275 0.176350 1.849768 4 8 0 2.019479 -0.278501 0.710821 5 6 0 1.076868 -0.834886 -0.203336 6 6 0 1.438906 -0.794541 -1.675377 7 6 0 0.163910 -1.264266 -2.431664 8 8 0 -0.984637 -0.489626 -2.075607 9 6 0 -1.344606 -0.499545 -0.677302 10 6 0 -2.594076 0.359216 -0.498139 11 8 0 -3.052685 0.307215 0.842128 12 1 0 -2.309916 0.553198 1.419601 13 1 0 -2.379669 1.389253 -0.827521 14 1 0 -3.401431 -0.028648 -1.126261 15 1 0 -1.557665 -1.520533 -0.337855 16 8 0 -0.015711 -2.623499 -2.170214 17 6 0 -0.960156 -3.255602 -3.025739 18 1 0 -1.960071 -2.818621 -2.918005 19 1 0 -0.648432 -3.178499 -4.077510 20 1 0 -0.987083 -4.308017 -2.735647 21 1 0 0.280033 -1.084532 -3.508592 22 1 0 1.627997 0.249064 -1.972929 23 8 0 2.517146 -1.628740 -2.046824 24 1 0 3.273941 -1.369936 -1.497065 25 1 0 0.846504 -1.872112 0.074941 26 6 0 1.463150 -0.665086 3.080107 27 6 0 2.504782 -0.341849 3.949993 28 6 0 2.786199 -1.123868 5.072263 29 6 0 2.002119 -2.253315 5.335955 30 6 0 0.944194 -2.580904 4.473192 31 6 0 0.681019 -1.795590 3.360075 32 1 0 -0.150767 -2.043242 2.709247 33 1 0 0.341022 -3.453733 4.702666 34 8 0 2.176662 -3.088149 6.399681 35 6 0 3.228310 -2.808095 7.310339 36 1 0 4.208260 -2.834726 6.815797 37 1 0 3.094539 -1.831172 7.793443 38 1 0 3.185156 -3.593184 8.067307 39 1 0 3.602763 -0.843208 5.727389 40 1 0 3.116902 0.535798 3.753185 41 1 0 1.557849 1.213353 2.026838 42 1 0 0.079240 1.056872 -0.394479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427740 0.000000 3 C 2.277158 1.436677 0.000000 4 O 2.269733 2.320691 1.451942 0.000000 5 C 1.510129 2.275984 2.294601 1.426101 0.000000 6 C 2.460614 3.627174 3.661685 2.509443 1.516444 7 C 2.806827 4.143408 4.644234 3.780223 2.446080 8 O 2.339805 3.683734 4.561932 4.102861 2.806137 9 C 1.520230 2.531613 3.678977 3.645931 2.490107 10 C 2.548458 3.143853 4.501522 4.811773 3.871514 11 O 3.054985 2.982243 4.413518 5.107558 4.410283 12 H 2.642544 2.209992 3.597932 4.465171 4.003874 13 H 2.759602 3.431034 4.664492 4.949788 4.157409 14 H 3.480761 4.163082 5.519309 5.729185 4.642948 15 H 2.167143 2.827870 3.937610 3.929164 2.725615 16 O 3.468959 4.561596 5.057859 4.235727 2.874278 17 C 4.584080 5.683310 6.356065 5.630563 4.239728 18 H 4.510521 5.586502 6.477386 5.954613 4.530743 19 H 5.254625 6.472509 7.068409 6.201279 4.845452 20 H 5.239728 6.172252 6.790112 6.095454 4.768137 21 H 3.737878 5.128701 5.588180 4.634523 3.409103 22 H 2.662894 3.855663 3.842796 2.762987 2.147125 23 O 3.754748 4.737696 4.479629 3.110535 2.470436 24 H 3.984391 4.758202 4.209508 2.763995 2.605215 25 H 2.158661 2.634064 2.739131 2.078415 1.098337 26 C 3.513011 2.422559 1.506829 2.464237 3.310445 27 C 4.735555 3.668514 2.504675 3.275937 4.419521 28 C 5.939795 4.823132 3.802465 4.508290 5.553131 29 C 6.165716 5.041084 4.316728 5.029121 5.792390 30 C 5.277763 4.210239 3.817546 4.540125 4.993606 31 C 3.896043 2.841761 2.546485 3.333404 3.711812 32 H 3.406804 2.523583 2.757872 3.437730 3.383838 33 H 5.864967 4.872780 4.704125 5.369744 5.609696 34 O 7.467749 6.347014 5.677300 6.346807 7.063043 35 C 8.511851 7.373303 6.532158 7.170339 8.060867 36 H 8.553762 7.518835 6.521126 6.971067 7.941864 37 H 8.613821 7.386447 6.541277 7.330080 8.307350 38 H 9.427596 8.292858 7.526085 8.152534 8.969761 39 H 6.866288 5.765679 4.652671 5.290712 6.446217 40 H 4.957328 4.004898 2.695631 3.335176 4.657743 41 H 2.853263 2.084826 1.098324 2.042212 3.065991 42 H 1.102308 2.071444 2.676679 2.601814 2.147218 6 7 8 9 10 6 C 0.000000 7 C 1.555065 0.000000 8 O 2.475221 1.430386 0.000000 9 C 2.971720 2.436844 1.443929 0.000000 10 C 4.356833 3.739078 2.408160 1.526678 0.000000 11 O 5.265557 4.851160 3.664008 2.424265 1.417512 12 H 5.044696 4.924961 3.880763 2.537143 1.948359 13 H 4.479881 4.010516 2.652172 2.159045 1.102470 14 H 4.931225 3.992804 2.637167 2.157275 1.093982 15 H 3.360873 2.722780 2.100217 1.096830 2.152509 16 O 2.388695 1.395755 2.345459 2.916492 4.282568 17 C 3.692668 2.362597 2.924718 3.641265 4.703761 18 H 4.146573 2.676535 2.661827 3.282935 4.044300 19 H 3.976240 2.651979 3.369078 4.384389 5.395633 20 H 4.399331 3.268273 3.875018 4.343854 5.419587 21 H 2.188095 1.097981 2.001686 3.316302 4.405421 22 H 1.101546 2.155031 2.716995 3.327977 4.473594 23 O 1.412962 2.412190 3.682512 4.250153 5.698683 24 H 1.931379 3.249144 4.386929 4.770804 6.198504 25 H 2.139092 2.668048 3.144710 2.692726 4.140632 26 C 4.757307 5.694441 5.709976 4.693508 5.505826 27 C 5.743327 6.859743 6.964605 6.021172 6.802626 28 C 6.888708 7.950159 8.106386 7.107097 7.885193 29 C 7.183593 8.043205 8.183065 7.101798 7.873181 30 C 6.421895 7.072441 7.140070 6.008182 6.773314 31 C 5.189631 5.839003 5.833231 4.699287 5.500477 32 H 4.828172 5.209107 5.099401 3.908576 4.693494 33 H 6.996863 7.464838 7.515869 6.364953 7.085320 34 O 8.426830 9.239609 9.411515 8.317685 9.067755 35 C 9.380802 10.328629 10.546098 9.489118 10.242283 36 H 9.161425 10.214629 10.560432 9.614256 10.486501 37 H 9.668209 10.651891 10.762786 9.655711 10.291184 38 H 10.285994 11.170505 11.397277 10.322670 11.062904 39 H 7.712690 8.864150 9.058477 8.100286 8.865880 40 H 5.835645 7.086096 7.200620 6.372300 7.121812 41 H 4.213333 5.287713 5.118049 4.320953 4.933918 42 H 2.630042 3.089495 2.519858 2.128324 2.764795 11 12 13 14 15 11 O 0.000000 12 H 0.972465 0.000000 13 H 2.100353 2.398627 0.000000 14 H 2.027063 2.830435 1.773044 0.000000 15 H 2.639717 2.820442 3.063057 2.499355 0.000000 16 O 5.185219 5.314278 4.846988 4.391604 2.636606 17 C 5.659747 6.007483 5.331215 4.470019 3.254566 18 H 5.010316 5.505124 4.717244 3.615497 2.916185 19 H 6.491030 6.848673 5.867194 5.119613 4.190534 20 H 6.194155 6.530496 6.167586 5.170319 3.720892 21 H 5.654443 5.803195 4.514616 4.510384 3.690637 22 H 5.462299 5.206622 4.321270 5.107750 3.994169 23 O 6.566352 6.330678 5.879947 6.199781 4.419997 24 H 6.950601 6.586717 6.326509 6.818881 4.971003 25 H 4.532297 4.201574 4.675375 4.783952 2.464556 26 C 5.132901 4.298548 5.852958 6.462409 4.641075 27 C 6.400433 5.512287 7.048348 7.794215 6.023157 28 C 7.350823 6.490368 8.234647 8.826549 6.949524 29 C 7.232001 6.465910 8.393855 8.712504 6.738038 30 C 6.123797 5.453095 7.409977 7.533414 5.525383 31 C 4.970149 4.269419 6.086624 6.317886 4.331518 32 H 4.175153 3.614777 5.409136 5.416320 3.396678 33 H 6.369123 5.819062 7.838344 7.727455 5.722686 34 O 8.352302 7.628236 9.645710 9.854717 7.861107 35 C 9.539067 8.756199 10.737407 11.083997 9.113630 36 H 9.913517 9.115019 10.939064 11.351553 9.281580 37 H 9.522701 8.690179 10.707899 11.180690 9.373234 38 H 10.311497 9.569759 11.615072 11.857939 9.871017 39 H 8.335720 7.447601 9.150968 9.833349 7.992245 40 H 6.825709 5.907306 7.205799 8.161878 6.543446 41 H 4.845786 3.970409 4.866452 6.006584 4.772037 42 H 3.449658 3.041815 2.518777 3.718727 3.053799 16 17 18 19 20 16 O 0.000000 17 C 1.422481 0.000000 18 H 2.092319 1.096535 0.000000 19 H 2.084740 1.099700 1.787277 0.000000 20 H 2.025063 1.091996 1.788368 1.786363 0.000000 21 H 2.060859 2.546519 2.893773 2.360173 3.548786 22 H 3.315466 4.482145 4.814363 4.621643 5.309178 23 O 2.723993 3.961891 4.713835 4.067717 4.464597 24 H 3.584183 4.880590 5.613612 5.031363 5.321911 25 H 2.519667 3.846074 4.210757 4.602644 4.146695 26 C 5.795539 7.061482 7.234190 7.874484 7.286809 27 C 7.001124 8.316044 8.557962 9.079105 8.521818 28 C 7.909049 9.173718 9.446886 9.986818 9.237961 29 C 7.781468 8.927350 9.173134 9.823172 8.849175 30 C 6.712531 7.766320 7.944876 8.718262 7.660294 31 C 5.635154 6.753052 6.887397 7.680986 6.800932 32 H 4.915697 5.917347 5.961608 6.899026 5.956132 33 H 6.932029 7.839679 7.985802 8.840038 7.604089 34 O 8.858075 9.935099 10.198258 10.851767 9.744310 35 C 10.021907 11.161452 11.469021 12.035341 10.997324 36 H 9.931512 11.124095 11.523692 11.931881 10.972341 37 H 10.467850 11.641488 11.885254 12.519770 11.560975 38 H 10.769989 11.847077 12.155262 12.742250 11.602688 39 H 8.867633 10.161551 10.468535 10.939026 10.232037 40 H 7.408177 8.772168 9.029538 9.449526 9.078005 41 H 5.900234 7.200030 7.285880 7.837034 7.722918 42 H 4.087467 5.157646 5.054347 5.659735 5.949803 21 22 23 24 25 21 H 0.000000 22 H 2.440030 0.000000 23 O 2.727197 2.078989 0.000000 24 H 3.618174 2.357273 0.970543 0.000000 25 H 3.712530 3.050228 2.711487 2.935275 0.000000 26 C 6.707209 5.137705 5.322120 4.972553 3.296693 27 C 7.818668 6.016554 6.133356 5.596339 4.484151 28 C 8.939434 7.270564 7.142036 6.592004 5.412532 29 C 9.086124 7.734446 7.427030 7.006287 5.399910 30 C 8.147951 7.073102 6.774320 6.522127 4.456068 31 C 6.917006 5.789500 5.712597 5.522340 3.290189 32 H 6.306048 5.508306 5.468984 5.465806 2.821950 33 H 8.546438 7.741484 7.322687 7.168047 4.916592 34 O 10.285210 9.029873 8.578418 8.155665 6.576503 35 C 11.345143 9.903852 9.457967 8.924167 7.674636 36 H 11.184237 9.664844 9.102764 8.492481 7.593890 37 H 11.671114 10.092578 9.859271 9.303680 8.039316 38 H 12.195675 10.862501 10.324772 9.819772 8.503487 39 H 9.818458 8.024191 7.888854 7.251090 6.372266 40 H 7.962832 5.923465 6.219730 5.587631 4.947951 41 H 6.128137 4.114961 5.058900 4.694278 3.719678 42 H 3.784657 2.354295 3.985743 4.160674 3.063984 26 27 28 29 30 26 C 0.000000 27 C 1.395056 0.000000 28 C 2.435082 1.396510 0.000000 29 C 2.811016 2.413973 1.399988 0.000000 30 C 2.424946 2.778946 2.423803 1.403881 0.000000 31 C 1.402908 2.405718 2.795457 2.420521 1.387447 32 H 2.154432 3.389119 3.880059 3.402741 2.144649 33 H 3.415908 3.864221 3.397612 2.145065 1.085498 34 O 4.171319 3.694699 2.447851 1.363424 2.342570 35 C 5.059955 4.230578 2.835678 2.389459 3.649411 36 H 5.118432 4.162824 2.826518 2.719380 4.025711 37 H 5.122180 4.163893 2.828458 2.722284 4.026183 38 H 6.034171 5.290214 3.902176 3.264216 4.354800 39 H 3.408486 2.148502 1.083853 2.168798 3.414761 40 H 2.151756 1.087974 2.145651 3.395151 3.866898 41 H 2.155662 2.648369 4.030640 4.813047 4.556052 42 H 4.117413 5.168569 6.478311 6.891493 6.138060 31 32 33 34 35 31 C 0.000000 32 H 1.084793 0.000000 33 H 2.160460 2.490996 0.000000 34 O 3.625860 4.486430 2.526476 0.000000 35 C 4.808164 5.759618 3.943759 1.419046 0.000000 36 H 5.046112 6.040804 4.450171 2.089203 1.097991 37 H 5.047880 6.035398 4.446061 2.089273 1.098026 38 H 5.626728 6.499192 4.407873 2.013230 1.091433 39 H 3.879149 4.963693 4.301611 2.743265 2.550829 40 H 3.394618 4.291726 4.952109 4.584865 4.883377 41 H 3.405891 3.740383 5.515653 6.165031 6.846742 42 H 4.753457 4.392804 6.811386 8.230491 9.177082 36 37 38 39 40 36 H 0.000000 37 H 1.789773 0.000000 38 H 1.785575 1.785468 0.000000 39 H 2.348916 2.345836 3.634829 0.000000 40 H 4.683064 4.682599 5.972001 2.456664 0.000000 41 H 6.807772 6.699574 7.889118 4.701616 2.422809 42 H 9.175043 9.191022 10.142561 7.314559 5.167400 41 42 41 H 0.000000 42 H 2.841398 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 -1.530293 0.716538 -0.813453 2 8 0 -0.229794 1.304977 -0.783757 3 6 0 0.634324 0.347334 -1.416419 4 8 0 -0.084297 -0.913908 -1.447825 5 6 0 -1.207122 -0.740932 -0.585788 6 6 0 -2.441644 -1.567842 -0.888733 7 6 0 -3.549082 -1.027147 0.059666 8 8 0 -3.726087 0.385741 -0.076060 9 6 0 -2.562517 1.197011 0.193898 10 6 0 -2.949436 2.663296 0.017694 11 8 0 -1.870441 3.513998 0.366145 12 1 0 -1.095509 3.237855 -0.152424 13 1 0 -3.295441 2.828083 -1.016021 14 1 0 -3.778210 2.909229 0.688102 15 1 0 -2.207765 1.038959 1.219669 16 8 0 -3.215179 -1.393290 1.364496 17 6 0 -4.275691 -1.230841 2.298508 18 1 0 -4.589331 -0.183040 2.376821 19 1 0 -5.144101 -1.843056 2.014966 20 1 0 -3.895425 -1.572517 3.263449 21 1 0 -4.523579 -1.444010 -0.226937 22 1 0 -2.768969 -1.364505 -1.920681 23 8 0 -2.297479 -2.956161 -0.669072 24 1 0 -1.544570 -3.248311 -1.207337 25 1 0 -0.913329 -0.915133 0.458091 26 6 0 1.949490 0.251313 -0.687273 27 6 0 3.094276 -0.123195 -1.391113 28 6 0 4.324595 -0.282156 -0.749799 29 6 0 4.414729 -0.053863 0.628506 30 6 0 3.271123 0.334580 1.344158 31 6 0 2.055503 0.483645 0.692196 32 1 0 1.180646 0.803806 1.247981 33 1 0 3.365539 0.518386 2.409807 34 8 0 5.558260 -0.171716 1.361563 35 6 0 6.749378 -0.558457 0.694208 36 1 0 6.650613 -1.550803 0.234774 37 1 0 7.034522 0.169286 -0.076989 38 1 0 7.524535 -0.592205 1.461814 39 1 0 5.194086 -0.573547 -1.327566 40 1 0 3.032755 -0.299867 -2.462883 41 1 0 0.792517 0.622799 -2.467804 42 1 0 -1.964650 0.845766 -1.818300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5031263 0.1356378 0.1254599 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 1928.7380698656 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= 4.22D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513769/Gau-27685.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) = -1110.12401191 A.U. after 1 cycles NFock= 1 Conv=0.27D-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= 1.86D+02 6.64D+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= 3.14D+01 1.02D+00. 126 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 2.36D-01 3.79D-02. 126 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 7.81D-04 2.49D-03. 126 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.04D-06 6.90D-05. 93 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 8.65D-10 2.61D-06. 6 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 6.63D-13 6.00D-08. 3 vectors produced by pass 7 Test12= 2.38D-14 1.00D-09 XBig12= 5.30D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 738 with 129 vectors. Isotropic polarizability for W= 0.000000 178.07 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 -- -19.18251 -19.17544 -19.16470 -19.16157 -19.16085 Alpha occ. eigenvalues -- -19.15044 -19.13780 -10.29699 -10.29246 -10.25237 Alpha occ. eigenvalues -- -10.24772 -10.24517 -10.24484 -10.24421 -10.23766 Alpha occ. eigenvalues -- -10.23161 -10.23004 -10.19752 -10.19304 -10.19268 Alpha occ. eigenvalues -- -10.19162 -10.18752 -1.09734 -1.07666 -1.06853 Alpha occ. eigenvalues -- -1.02802 -1.01729 -1.00897 -1.00008 -0.85819 Alpha occ. eigenvalues -- -0.81142 -0.77967 -0.76512 -0.75026 -0.71805 Alpha occ. eigenvalues -- -0.70302 -0.67804 -0.65089 -0.64193 -0.61539 Alpha occ. eigenvalues -- -0.61013 -0.58698 -0.57930 -0.53921 -0.53543 Alpha occ. eigenvalues -- -0.52618 -0.51933 -0.51428 -0.50268 -0.48708 Alpha occ. eigenvalues -- -0.48332 -0.47925 -0.47240 -0.46824 -0.45640 Alpha occ. eigenvalues -- -0.44871 -0.43779 -0.43019 -0.42772 -0.42610 Alpha occ. eigenvalues -- -0.41376 -0.40883 -0.39971 -0.39929 -0.38289 Alpha occ. eigenvalues -- -0.37998 -0.37797 -0.36507 -0.36084 -0.34817 Alpha occ. eigenvalues -- -0.34067 -0.32955 -0.32365 -0.31580 -0.30890 Alpha occ. eigenvalues -- -0.28884 -0.28419 -0.27925 -0.27337 -0.26365 Alpha occ. eigenvalues -- -0.25996 -0.25462 -0.22226 Alpha virt. eigenvalues -- -0.00560 -0.00076 0.06592 0.07527 0.08539 Alpha virt. eigenvalues -- 0.08917 0.09537 0.10507 0.11785 0.12204 Alpha virt. eigenvalues -- 0.12427 0.13231 0.13458 0.13718 0.14477 Alpha virt. eigenvalues -- 0.15119 0.15425 0.15918 0.16216 0.16363 Alpha virt. eigenvalues -- 0.16583 0.17092 0.17449 0.17775 0.19283 Alpha virt. eigenvalues -- 0.19530 0.20097 0.20293 0.21731 0.22373 Alpha virt. eigenvalues -- 0.22913 0.23604 0.25165 0.26022 0.26275 Alpha virt. eigenvalues -- 0.26810 0.27574 0.29053 0.30336 0.31041 Alpha virt. eigenvalues -- 0.32987 0.33914 0.34832 0.35803 0.37415 Alpha virt. eigenvalues -- 0.47425 0.49776 0.50428 0.50589 0.51210 Alpha virt. eigenvalues -- 0.51654 0.53134 0.53437 0.53986 0.54145 Alpha virt. eigenvalues -- 0.54804 0.55515 0.56092 0.56547 0.56720 Alpha virt. eigenvalues -- 0.58107 0.58867 0.59006 0.59875 0.60188 Alpha virt. eigenvalues -- 0.60661 0.61406 0.62455 0.62791 0.63675 Alpha virt. eigenvalues -- 0.64500 0.64768 0.65706 0.66829 0.69359 Alpha virt. eigenvalues -- 0.69888 0.71838 0.73280 0.73830 0.75230 Alpha virt. eigenvalues -- 0.75755 0.77059 0.77319 0.79645 0.80738 Alpha virt. eigenvalues -- 0.81184 0.81878 0.82969 0.83780 0.84050 Alpha virt. eigenvalues -- 0.84361 0.85007 0.85141 0.85342 0.85951 Alpha virt. eigenvalues -- 0.86402 0.87341 0.87694 0.88298 0.88578 Alpha virt. eigenvalues -- 0.89574 0.90717 0.91282 0.92498 0.92876 Alpha virt. eigenvalues -- 0.93174 0.93510 0.95155 0.95758 0.96686 Alpha virt. eigenvalues -- 0.97151 0.98468 0.99777 1.00671 1.01370 Alpha virt. eigenvalues -- 1.02722 1.04697 1.04981 1.05862 1.06589 Alpha virt. eigenvalues -- 1.09055 1.10369 1.11580 1.12757 1.15581 Alpha virt. eigenvalues -- 1.16775 1.17668 1.18384 1.19246 1.20596 Alpha virt. eigenvalues -- 1.22487 1.22908 1.24380 1.26804 1.27247 Alpha virt. eigenvalues -- 1.28260 1.30044 1.30928 1.32919 1.34360 Alpha virt. eigenvalues -- 1.36889 1.37433 1.38219 1.39525 1.40388 Alpha virt. eigenvalues -- 1.43348 1.44807 1.45193 1.46460 1.47933 Alpha virt. eigenvalues -- 1.49730 1.50909 1.52000 1.52483 1.52847 Alpha virt. eigenvalues -- 1.54884 1.57018 1.58016 1.59301 1.61870 Alpha virt. eigenvalues -- 1.63077 1.64041 1.67226 1.68364 1.68800 Alpha virt. eigenvalues -- 1.71044 1.72011 1.73547 1.75000 1.76876 Alpha virt. eigenvalues -- 1.78660 1.78794 1.80564 1.81624 1.82302 Alpha virt. eigenvalues -- 1.84225 1.85217 1.86530 1.87772 1.88142 Alpha virt. eigenvalues -- 1.89345 1.89965 1.91951 1.93105 1.94571 Alpha virt. eigenvalues -- 1.95048 1.96277 1.97817 1.97974 1.98220 Alpha virt. eigenvalues -- 1.98787 2.01678 2.02860 2.03480 2.05592 Alpha virt. eigenvalues -- 2.06110 2.06555 2.07357 2.08166 2.08780 Alpha virt. eigenvalues -- 2.09432 2.10141 2.11663 2.11856 2.12828 Alpha virt. eigenvalues -- 2.14055 2.14931 2.16436 2.16787 2.17413 Alpha virt. eigenvalues -- 2.17675 2.19946 2.21649 2.23226 2.24701 Alpha virt. eigenvalues -- 2.25715 2.26361 2.27784 2.31215 2.31921 Alpha virt. eigenvalues -- 2.33102 2.34962 2.35195 2.36131 2.37305 Alpha virt. eigenvalues -- 2.39482 2.42564 2.45208 2.45367 2.49227 Alpha virt. eigenvalues -- 2.50639 2.51302 2.52383 2.52669 2.53674 Alpha virt. eigenvalues -- 2.56075 2.59684 2.61282 2.64511 2.66243 Alpha virt. eigenvalues -- 2.66581 2.67489 2.69258 2.69489 2.70490 Alpha virt. eigenvalues -- 2.75021 2.76588 2.78216 2.79532 2.81404 Alpha virt. eigenvalues -- 2.83028 2.86992 2.87166 2.89394 2.93162 Alpha virt. eigenvalues -- 2.94690 2.97488 2.98237 2.99372 3.03375 Alpha virt. eigenvalues -- 3.04431 3.06209 3.13633 3.18722 3.42506 Alpha virt. eigenvalues -- 3.76222 3.81443 3.97538 4.04529 4.06544 Alpha virt. eigenvalues -- 4.08591 4.11369 4.13800 4.20357 4.24611 Alpha virt. eigenvalues -- 4.25879 4.27435 4.31590 4.36075 4.37086 Alpha virt. eigenvalues -- 4.41442 4.46017 4.56523 4.59834 4.68215 Alpha virt. eigenvalues -- 4.77660 4.78597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083210 0.155054 -0.050314 -0.039332 0.291108 -0.008629 2 O 0.155054 8.392852 0.175102 -0.043679 -0.032131 0.002958 3 C -0.050314 0.175102 4.805531 0.208248 -0.043046 0.003692 4 O -0.039332 -0.043679 0.208248 8.372076 0.203338 -0.026477 5 C 0.291108 -0.032131 -0.043046 0.203338 5.026538 0.306162 6 C -0.008629 0.002958 0.003692 -0.026477 0.306162 4.940258 7 C -0.009448 0.000064 -0.000117 0.002010 -0.014002 0.306993 8 O -0.035544 0.001306 -0.000011 0.000032 -0.010777 -0.033387 9 C 0.305248 -0.020610 0.004658 0.003268 -0.019199 -0.024789 10 C -0.032278 -0.000606 -0.000170 -0.000070 0.004283 -0.000096 11 O 0.001248 -0.003588 0.000250 -0.000002 0.000033 -0.000004 12 H 0.001566 0.022460 0.000028 0.000058 0.000306 0.000001 13 H -0.014838 0.000279 -0.000020 -0.000001 -0.000010 -0.000012 14 H 0.005968 -0.000068 0.000010 0.000001 -0.000125 0.000006 15 H -0.061541 0.003335 -0.000184 -0.000010 -0.009923 0.000527 16 O -0.002483 0.000007 -0.000001 0.000030 -0.007782 -0.051531 17 C 0.000069 -0.000000 0.000000 0.000000 0.000034 0.006213 18 H 0.000142 -0.000000 0.000000 0.000000 -0.000042 -0.000029 19 H -0.000017 0.000000 0.000000 0.000000 0.000036 0.000040 20 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000004 -0.000160 21 H -0.000359 0.000004 0.000003 -0.000036 0.006600 -0.046072 22 H -0.007370 -0.000099 0.000026 0.000657 -0.058679 0.359542 23 O 0.004033 -0.000017 -0.000083 -0.001047 -0.032346 0.220216 24 H 0.000233 0.000004 -0.000106 0.005265 -0.008502 -0.021570 25 H -0.051640 -0.002011 0.000808 -0.046924 0.356798 -0.045799 26 C 0.004847 -0.027886 0.326102 -0.043207 -0.007517 -0.000315 27 C -0.000092 0.002503 -0.047655 -0.001079 -0.000016 0.000003 28 C 0.000004 -0.000085 0.006313 0.000022 0.000000 -0.000000 29 C 0.000000 0.000001 0.000154 -0.000001 -0.000003 0.000000 30 C -0.000016 0.000532 0.005363 0.000031 0.000038 0.000001 31 C -0.000228 -0.002332 -0.039431 -0.001243 0.001324 0.000015 32 H -0.001446 0.013947 -0.012326 -0.000133 0.000596 0.000044 33 H -0.000000 0.000000 -0.000129 0.000001 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 -0.000140 0.000001 0.000000 0.000000 40 H -0.000010 0.000077 -0.008972 0.000389 0.000004 0.000000 41 H -0.003266 -0.038853 0.376683 -0.053791 0.006003 0.000123 42 H 0.347163 -0.043531 -0.001463 -0.002262 -0.057506 -0.000250 7 8 9 10 11 12 1 C -0.009448 -0.035544 0.305248 -0.032278 0.001248 0.001566 2 O 0.000064 0.001306 -0.020610 -0.000606 -0.003588 0.022460 3 C -0.000117 -0.000011 0.004658 -0.000170 0.000250 0.000028 4 O 0.002010 0.000032 0.003268 -0.000070 -0.000002 0.000058 5 C -0.014002 -0.010777 -0.019199 0.004283 0.000033 0.000306 6 C 0.306993 -0.033387 -0.024789 -0.000096 -0.000004 0.000001 7 C 4.737551 0.216612 -0.013091 0.002852 -0.000029 -0.000009 8 O 0.216612 8.368908 0.153353 -0.028483 0.001366 0.000023 9 C -0.013091 0.153353 4.977736 0.345408 -0.038632 -0.009220 10 C 0.002852 -0.028483 0.345408 4.849930 0.263799 -0.030098 11 O -0.000029 0.001366 -0.038632 0.263799 8.236506 0.235007 12 H -0.000009 0.000023 -0.009220 -0.030098 0.235007 0.365458 13 H -0.000184 0.004611 -0.045382 0.349845 -0.035542 -0.003906 14 H -0.000082 0.003461 -0.033555 0.370671 -0.036376 0.006166 15 H -0.007635 -0.033625 0.359194 -0.046775 0.006193 -0.000598 16 O 0.212507 -0.058274 0.000759 0.000126 0.000001 -0.000000 17 C -0.032040 -0.002105 -0.000300 -0.000084 0.000000 -0.000000 18 H -0.007120 0.010876 0.000208 -0.000188 -0.000001 0.000000 19 H -0.008954 -0.001049 0.000173 0.000003 0.000000 -0.000000 20 H 0.005208 0.000003 -0.000035 0.000000 0.000000 0.000000 21 H 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0.353071 -0.045427 0.004465 40 H -0.000001 -0.044381 0.351979 -0.040475 0.003044 0.000550 41 H -0.000441 -0.071117 -0.005410 0.000097 -0.000030 -0.000067 42 H 0.005844 -0.000062 0.000017 -0.000000 0.000000 0.000001 31 32 33 34 35 36 1 C -0.000228 -0.001446 -0.000000 -0.000000 0.000000 0.000000 2 O -0.002332 0.013947 0.000000 0.000000 -0.000000 -0.000000 3 C -0.039431 -0.012326 -0.000129 0.000000 -0.000000 0.000000 4 O -0.001243 -0.000133 0.000001 -0.000000 -0.000000 0.000000 5 C 0.001324 0.000596 0.000000 -0.000000 0.000000 -0.000000 6 C 0.000015 0.000044 0.000000 -0.000000 0.000000 0.000000 7 C 0.000001 -0.000002 0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 9 C -0.000159 0.000117 -0.000000 -0.000000 0.000000 -0.000000 10 C 0.000007 -0.000052 0.000000 0.000000 -0.000000 0.000000 11 O -0.000020 0.000094 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000044 0.000091 -0.000000 -0.000000 0.000000 0.000000 13 H -0.000000 0.000002 -0.000000 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0.282948 -0.042994 -0.004520 30 C 0.508252 -0.040842 0.346388 -0.054380 0.004240 0.000033 31 C 4.976738 0.350631 -0.040392 0.003100 -0.000129 0.000000 32 H 0.350631 0.577828 -0.005698 -0.000054 0.000003 -0.000000 33 H -0.040392 -0.005698 0.582624 -0.000003 -0.000214 0.000028 34 O 0.003100 -0.000054 -0.000003 8.194376 0.247535 -0.035180 35 C -0.000129 0.000003 -0.000214 0.247535 4.895400 0.363026 36 H 0.000000 -0.000000 0.000028 -0.035180 0.363026 0.597183 37 H -0.000000 -0.000000 0.000030 -0.035266 0.362920 -0.049135 38 H 0.000004 -0.000000 -0.000029 -0.033364 0.386644 -0.031518 39 H 0.000688 0.000015 -0.000160 -0.007778 0.006229 0.001729 40 H 0.006248 -0.000171 0.000017 -0.000050 -0.000007 0.000001 41 H 0.007079 0.000298 0.000003 -0.000000 0.000000 -0.000000 42 H 0.000043 0.000106 -0.000000 0.000000 -0.000000 -0.000000 37 38 39 40 41 42 1 C -0.000000 -0.000000 -0.000000 -0.000010 -0.003266 0.347163 2 O 0.000000 0.000000 0.000000 0.000077 -0.038853 -0.043531 3 C -0.000000 -0.000000 -0.000140 -0.008972 0.376683 -0.001463 4 O -0.000000 0.000000 0.000001 0.000389 -0.053791 -0.002262 5 C 0.000000 0.000000 0.000000 0.000004 0.006003 -0.057506 6 C -0.000000 0.000000 0.000000 0.000000 0.000123 -0.000250 7 C 0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.001645 8 O -0.000000 -0.000000 -0.000000 0.000000 0.000003 0.004090 9 C 0.000000 -0.000000 0.000000 -0.000000 -0.000407 -0.047461 10 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000009 -0.009389 11 O 0.000000 0.000000 0.000000 0.000000 0.000002 0.000091 12 H -0.000000 0.000000 -0.000000 -0.000000 -0.000013 0.000060 13 H -0.000000 0.000000 -0.000000 0.000000 0.000001 0.007128 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000130 15 H -0.000000 0.000000 -0.000000 0.000000 0.000011 0.007232 16 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000111 17 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000002 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 19 H -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 -0.000211 22 H 0.000000 0.000000 -0.000000 -0.000000 -0.000065 0.008455 23 O 0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000005 24 H 0.000000 -0.000000 -0.000000 0.000000 0.000004 0.000016 25 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000441 0.005844 26 C -0.000004 -0.000000 0.003376 -0.044381 -0.071117 -0.000062 27 C -0.000169 0.000002 -0.036909 0.351979 -0.005410 0.000017 28 C 0.004693 0.000223 0.353071 -0.040475 0.000097 -0.000000 29 C -0.004491 0.003193 -0.045427 0.003044 -0.000030 0.000000 30 C 0.000031 -0.000109 0.004465 0.000550 -0.000067 0.000001 31 C -0.000000 0.000004 0.000688 0.006248 0.007079 0.000043 32 H -0.000000 -0.000000 0.000015 -0.000171 0.000298 0.000106 33 H 0.000030 -0.000029 -0.000160 0.000017 0.000003 -0.000000 34 O -0.035266 -0.033364 -0.007778 -0.000050 -0.000000 0.000000 35 C 0.362920 0.386644 0.006229 -0.000007 0.000000 -0.000000 36 H -0.049135 -0.031518 0.001729 0.000001 -0.000000 -0.000000 37 H 0.597786 -0.031619 0.001854 0.000004 0.000000 0.000000 38 H -0.031619 0.534429 -0.000107 -0.000000 -0.000000 0.000000 39 H 0.001854 -0.000107 0.590655 -0.005394 0.000000 0.000000 40 H 0.000004 -0.000000 -0.005394 0.598662 0.007089 0.000004 41 H 0.000000 -0.000000 0.000000 0.007089 0.638689 0.003550 42 H 0.000000 0.000000 0.000000 0.000004 0.003550 0.646051 Mulliken charges: 1 1 C 0.118958 2 O -0.554990 3 C 0.291200 4 O -0.536134 5 C 0.098409 6 C 0.112327 7 C 0.331897 8 O -0.515122 9 C 0.094367 10 C -0.038640 11 O -0.630377 12 H 0.412582 13 H 0.125548 14 H 0.154864 15 H 0.151401 16 O -0.456247 17 C -0.207992 18 H 0.154201 19 H 0.141680 20 H 0.165174 21 H 0.140779 22 H 0.128096 23 O -0.627098 24 H 0.406389 25 H 0.161972 26 C 0.151313 27 C -0.186328 28 C -0.198496 29 C 0.380952 30 C -0.174773 31 C -0.175682 32 H 0.145368 33 H 0.142719 34 O -0.504294 35 C -0.216404 36 H 0.153752 37 H 0.153366 38 H 0.172250 39 H 0.133832 40 H 0.131393 41 H 0.133833 42 H 0.133955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252913 2 O -0.554990 3 C 0.425033 4 O -0.536134 5 C 0.260381 6 C 0.240423 7 C 0.472676 8 O -0.515122 9 C 0.245768 10 C 0.241773 11 O -0.217795 16 O -0.456247 17 C 0.253063 23 O -0.220709 26 C 0.151313 27 C -0.054936 28 C -0.064664 29 C 0.380952 30 C -0.032054 31 C -0.030314 34 O -0.504294 35 C 0.262965 APT charges: 1 1 C 0.425917 2 O -0.837895 3 C 1.120765 4 O -0.853655 5 C 0.333423 6 C 0.466683 7 C 0.894727 8 O -0.797790 9 C 0.428775 10 C 0.500263 11 O -0.610458 12 H 0.303484 13 H -0.078477 14 H -0.037962 15 H -0.043360 16 O -0.804804 17 C 0.543035 18 H -0.041776 19 H -0.061385 20 H -0.017012 21 H -0.080294 22 H -0.082486 23 O -0.599457 24 H 0.265806 25 H -0.027124 26 C -0.248545 27 C 0.092437 28 C -0.188188 29 C 0.671606 30 C -0.159751 31 C 0.052107 32 H 0.048402 33 H 0.038323 34 O -0.950001 35 C 0.577651 36 H -0.047006 37 H -0.048060 38 H -0.014380 39 H 0.031266 40 H 0.023990 41 H -0.110569 42 H -0.078231 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.347686 2 O -0.837895 3 C 1.010196 4 O -0.853655 5 C 0.306299 6 C 0.384198 7 C 0.814433 8 O -0.797790 9 C 0.385415 10 C 0.383824 11 O -0.306974 16 O -0.804804 17 C 0.422862 23 O -0.333650 26 C -0.248545 27 C 0.116427 28 C -0.156921 29 C 0.671606 30 C -0.121428 31 C 0.100509 34 O -0.950001 35 C 0.468205 Electronic spatial extent (au): = 8869.3161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8923 Y= -1.4579 Z= -1.5550 Tot= 2.8503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.5606 YY= -141.5098 ZZ= -120.7097 XY= -1.6321 XZ= -6.2807 YZ= -1.0703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.0328 YY= -19.9165 ZZ= 0.8837 XY= -1.6321 XZ= -6.2807 YZ= -1.0703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 112.9032 YYY= -39.8421 ZZZ= 4.9388 XYY= 15.8668 XXY= -36.4871 XXZ= 5.8692 XZZ= -26.2200 YZZ= -6.0759 YYZ= -18.5077 XYZ= 6.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7142.5977 YYYY= -1839.8261 ZZZZ= -977.4084 XXXY= -121.5285 XXXZ= -148.2960 YYYX= 30.7986 YYYZ= -7.5110 ZZZX= -45.5387 ZZZY= -5.3708 XXYY= -1774.5960 XXZZ= -1548.1335 YYZZ= -434.1484 XXYZ= -25.3709 YYXZ= 25.2924 ZZXY= 26.4607 N-N= 1.928738069866D+03 E-N=-6.450610237408D+03 KE= 1.100346082541D+03 Exact polarizability: 239.153 -7.839 133.800 1.408 5.436 161.263 Approx polarizability: 299.800 -15.109 191.432 8.350 14.113 265.699 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6154 -0.5308 -0.0013 -0.0006 -0.0004 2.7940 Low frequencies --- 8.6641 27.6273 40.0179 Diagonal vibrational polarizability: 86.6395493 221.3552728 76.0353120 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 -- 8.5927 27.6261 40.0154 Red. masses -- 4.4899 4.1568 5.5341 Frc consts -- 0.0002 0.0019 0.0052 IR Inten -- 0.5184 0.3705 0.2049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.01 0.04 0.01 -0.03 -0.03 2 8 -0.02 0.05 -0.09 0.01 -0.01 0.08 0.02 -0.07 -0.08 3 6 -0.01 0.06 -0.08 0.00 0.00 0.06 -0.01 -0.10 -0.06 4 8 -0.01 0.06 -0.12 0.02 -0.01 0.07 -0.05 -0.07 -0.07 5 6 0.03 0.03 -0.06 -0.01 -0.01 0.04 -0.04 -0.04 -0.05 6 6 0.03 0.01 -0.01 -0.00 -0.00 -0.01 -0.08 0.01 -0.04 7 6 0.06 -0.02 0.04 -0.04 -0.00 -0.05 -0.03 0.04 -0.00 8 8 0.03 -0.03 0.06 -0.02 -0.00 -0.04 0.02 0.05 0.05 9 6 0.02 -0.01 0.02 -0.02 -0.01 0.01 0.07 -0.01 0.03 10 6 -0.01 -0.01 0.05 -0.01 -0.01 0.02 0.15 0.02 0.12 11 8 -0.01 0.01 0.01 -0.01 -0.02 0.07 0.22 -0.07 0.14 12 1 -0.03 0.03 -0.03 -0.00 -0.01 0.08 0.18 -0.08 0.09 13 1 -0.06 -0.01 0.07 0.03 0.01 0.01 0.14 0.10 0.14 14 1 0.01 -0.04 0.09 -0.03 -0.01 -0.00 0.19 0.03 0.15 15 1 0.07 -0.01 -0.00 -0.06 -0.03 0.02 0.11 -0.07 0.01 16 8 0.13 -0.03 0.03 -0.10 -0.02 -0.04 -0.02 -0.01 -0.02 17 6 0.17 -0.06 0.08 -0.14 -0.04 -0.09 0.01 0.01 0.01 18 1 0.16 -0.06 0.10 -0.15 -0.04 -0.09 0.07 0.03 0.05 19 1 0.17 -0.07 0.11 -0.13 -0.03 -0.14 -0.03 0.07 0.01 20 1 0.23 -0.06 0.06 -0.19 -0.05 -0.08 0.02 -0.04 -0.01 21 1 0.06 -0.04 0.09 -0.03 0.01 -0.10 -0.06 0.09 0.01 22 1 -0.02 0.01 0.01 0.04 0.01 -0.02 -0.10 0.05 -0.03 23 8 0.07 0.01 -0.03 -0.02 -0.00 -0.02 -0.14 0.00 -0.08 24 1 0.05 0.03 -0.07 0.00 -0.00 0.00 -0.17 -0.02 -0.11 25 1 0.08 0.03 -0.08 -0.04 -0.02 0.05 -0.02 -0.07 -0.06 26 6 -0.03 0.04 -0.04 0.02 0.01 0.03 -0.02 -0.11 -0.03 27 6 -0.04 -0.10 0.01 -0.03 -0.15 0.04 -0.00 -0.13 0.01 28 6 -0.06 -0.13 0.05 -0.01 -0.14 0.01 -0.01 -0.05 0.04 29 6 -0.07 -0.00 0.03 0.06 0.05 -0.03 -0.03 0.05 0.02 30 6 -0.06 0.14 -0.03 0.11 0.22 -0.03 -0.05 0.05 -0.02 31 6 -0.04 0.16 -0.06 0.09 0.19 -0.00 -0.05 -0.03 -0.04 32 1 -0.02 0.27 -0.11 0.13 0.31 -0.01 -0.06 -0.01 -0.08 33 1 -0.06 0.23 -0.04 0.17 0.36 -0.06 -0.07 0.13 -0.03 34 8 -0.09 -0.01 0.06 0.09 0.09 -0.06 -0.03 0.17 0.04 35 6 -0.11 -0.16 0.11 0.03 -0.09 -0.06 0.01 0.25 0.07 36 1 -0.17 -0.20 0.21 -0.06 -0.15 0.09 0.12 0.21 0.12 37 1 -0.04 -0.25 0.05 0.05 -0.22 -0.18 -0.06 0.24 0.02 38 1 -0.12 -0.14 0.13 0.06 -0.03 -0.09 0.01 0.38 0.07 39 1 -0.07 -0.24 0.09 -0.05 -0.27 0.01 0.01 -0.06 0.07 40 1 -0.04 -0.20 0.03 -0.08 -0.29 0.06 0.02 -0.20 0.02 41 1 0.02 0.07 -0.07 -0.02 0.00 0.06 0.02 -0.11 -0.06 42 1 -0.06 0.02 -0.02 0.04 0.00 0.03 -0.04 -0.00 -0.01 4 5 6 A A A Frequencies -- 68.3068 77.8463 87.0681 Red. masses -- 5.4006 3.4833 3.7223 Frc consts -- 0.0148 0.0124 0.0166 IR Inten -- 0.4336 3.3793 1.2526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 -0.01 -0.01 -0.01 0.01 0.04 -0.02 2 8 -0.01 0.01 -0.12 -0.01 -0.01 0.05 0.01 0.05 -0.04 3 6 0.00 0.00 -0.08 -0.00 0.01 0.03 0.01 0.04 -0.03 4 8 0.03 -0.02 -0.01 0.00 0.00 -0.02 -0.00 0.05 -0.05 5 6 0.04 -0.01 0.00 -0.01 -0.02 -0.03 0.03 0.05 -0.01 6 6 0.07 -0.07 0.07 0.00 -0.03 -0.04 0.06 0.00 0.04 7 6 0.01 -0.02 -0.02 -0.00 -0.03 -0.04 0.03 0.01 0.00 8 8 0.02 -0.02 -0.08 -0.03 -0.04 -0.09 0.02 0.00 -0.03 9 6 0.02 -0.04 -0.03 -0.05 -0.03 -0.04 0.00 0.02 -0.01 10 6 0.07 -0.02 0.08 -0.06 -0.04 -0.00 -0.03 0.01 0.01 11 8 0.08 -0.10 0.25 -0.11 -0.03 0.15 -0.07 0.04 0.06 12 1 0.08 -0.04 0.22 -0.07 0.03 0.18 -0.05 0.08 0.06 13 1 0.14 0.11 0.08 0.03 0.02 -0.02 -0.02 0.03 0.01 14 1 0.03 -0.06 0.06 -0.13 -0.09 -0.07 -0.05 -0.03 0.00 15 1 0.01 -0.11 -0.04 -0.08 -0.05 -0.03 -0.00 0.01 -0.01 16 8 -0.09 0.04 0.02 0.04 0.02 -0.04 -0.01 0.04 0.02 17 6 -0.15 0.11 -0.07 0.15 0.30 0.04 -0.09 -0.07 -0.05 18 1 -0.13 0.13 -0.15 0.41 0.38 0.04 -0.24 -0.11 -0.12 19 1 -0.15 0.13 -0.11 -0.02 0.51 0.12 0.01 -0.21 -0.07 20 1 -0.24 0.15 -0.02 0.15 0.23 0.02 -0.10 0.03 -0.01 21 1 0.03 -0.03 -0.07 0.00 -0.06 -0.00 0.04 -0.01 -0.02 22 1 0.09 -0.18 0.04 -0.00 -0.03 -0.04 0.05 -0.07 0.03 23 8 0.11 -0.04 0.21 0.02 -0.03 -0.05 0.12 0.02 0.12 24 1 0.11 -0.07 0.22 0.04 -0.01 -0.03 0.12 0.02 0.12 25 1 0.07 0.05 0.01 -0.02 -0.03 -0.03 0.07 0.07 -0.02 26 6 0.00 0.06 -0.08 -0.00 -0.02 0.03 -0.01 -0.02 -0.01 27 6 0.03 0.12 -0.07 -0.02 -0.04 0.03 -0.03 -0.12 0.01 28 6 0.01 0.11 -0.04 -0.01 -0.05 0.01 -0.04 -0.17 0.02 29 6 -0.03 0.04 -0.03 0.01 -0.02 0.01 -0.03 -0.12 0.01 30 6 -0.05 0.02 -0.05 0.02 -0.01 0.02 -0.01 -0.05 -0.00 31 6 -0.03 0.02 -0.07 0.01 -0.00 0.03 -0.00 0.00 -0.01 32 1 -0.05 -0.01 -0.08 0.02 0.01 0.03 0.02 0.08 -0.02 33 1 -0.08 -0.03 -0.04 0.03 0.01 0.01 -0.00 -0.02 -0.01 34 8 -0.06 -0.00 0.01 0.02 -0.01 -0.01 -0.03 -0.12 0.01 35 6 -0.07 -0.13 0.06 0.03 0.05 -0.03 0.05 0.23 -0.06 36 1 -0.16 -0.11 0.04 0.07 0.04 -0.03 0.29 0.23 -0.12 37 1 0.05 -0.15 0.09 -0.03 0.06 -0.04 -0.17 0.35 -0.01 38 1 -0.11 -0.22 0.10 0.04 0.09 -0.05 0.08 0.37 -0.08 39 1 0.03 0.15 -0.03 -0.02 -0.07 0.01 -0.06 -0.25 0.03 40 1 0.06 0.16 -0.08 -0.03 -0.06 0.03 -0.04 -0.16 0.02 41 1 -0.01 -0.04 -0.10 0.01 0.04 0.04 0.04 0.05 -0.02 42 1 -0.04 -0.07 -0.04 0.03 0.01 -0.02 -0.00 0.03 -0.02 7 8 9 A A A Frequencies -- 111.2795 127.5906 141.6535 Red. masses -- 2.2675 3.6690 4.2849 Frc consts -- 0.0165 0.0352 0.0507 IR Inten -- 0.9859 0.4863 3.6873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 -0.04 -0.03 0.02 -0.01 0.04 0.01 2 8 0.01 -0.02 -0.01 -0.06 0.01 0.07 -0.00 0.03 0.05 3 6 0.00 -0.04 0.00 -0.03 0.06 0.05 -0.00 0.04 0.02 4 8 -0.01 -0.03 0.01 0.02 0.03 0.03 -0.07 0.09 -0.17 5 6 -0.02 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.03 -0.08 6 6 -0.03 0.01 -0.01 0.00 -0.03 -0.02 0.02 -0.01 -0.01 7 6 -0.00 0.03 0.01 -0.01 -0.02 -0.02 0.01 -0.02 -0.01 8 8 -0.02 0.02 -0.06 -0.05 -0.02 -0.08 -0.00 -0.02 -0.03 9 6 -0.02 0.02 -0.06 -0.06 -0.04 -0.02 -0.02 -0.02 0.03 10 6 -0.01 0.02 -0.06 0.08 -0.00 -0.02 -0.02 -0.01 0.09 11 8 -0.07 0.02 0.14 0.22 -0.16 -0.06 0.06 -0.04 -0.09 12 1 -0.01 0.08 0.19 0.17 -0.29 -0.06 -0.00 -0.11 -0.15 13 1 0.13 0.08 -0.10 0.07 0.03 -0.01 -0.18 -0.02 0.14 14 1 -0.11 -0.02 -0.17 0.13 0.12 0.01 0.10 0.02 0.22 15 1 -0.04 0.03 -0.06 -0.10 -0.07 -0.01 -0.02 -0.08 0.02 16 8 0.08 0.12 0.01 0.05 0.07 -0.01 -0.00 0.02 -0.00 17 6 0.05 -0.10 0.02 0.06 0.01 0.00 -0.03 0.05 -0.04 18 1 -0.36 -0.21 -0.20 -0.22 -0.05 -0.24 -0.17 0.02 -0.24 19 1 0.29 -0.52 0.19 0.21 -0.30 0.21 0.06 -0.12 0.07 20 1 0.23 0.27 0.08 0.21 0.36 0.07 0.00 0.29 0.03 21 1 -0.00 -0.01 0.07 0.01 -0.07 0.02 0.02 -0.03 -0.02 22 1 -0.04 -0.00 -0.01 0.01 -0.03 -0.02 -0.01 -0.08 -0.01 23 8 -0.06 0.00 0.01 -0.02 -0.03 -0.00 0.12 0.01 0.07 24 1 -0.06 -0.02 0.02 -0.02 -0.05 0.00 0.11 0.02 0.05 25 1 -0.04 0.01 -0.01 -0.02 -0.03 0.01 0.08 0.01 -0.10 26 6 0.00 -0.04 0.01 -0.03 0.09 0.05 -0.04 -0.09 0.08 27 6 0.01 -0.01 0.00 -0.05 0.06 0.03 -0.05 -0.07 0.06 28 6 0.02 0.01 0.00 -0.05 0.01 0.01 -0.03 -0.02 0.03 29 6 0.02 0.02 -0.00 -0.03 -0.02 0.02 0.01 0.03 0.02 30 6 0.01 -0.01 0.00 -0.00 0.05 0.03 -0.01 -0.09 0.06 31 6 0.00 -0.04 0.01 -0.00 0.11 0.05 -0.03 -0.15 0.09 32 1 -0.00 -0.06 0.01 0.01 0.14 0.05 -0.03 -0.20 0.12 33 1 0.01 -0.01 0.00 0.02 0.05 0.03 0.01 -0.10 0.06 34 8 0.03 0.06 -0.01 -0.03 -0.12 -0.00 0.08 0.22 -0.06 35 6 0.01 -0.04 0.01 -0.02 0.04 -0.09 -0.02 -0.08 -0.06 36 1 -0.05 -0.06 0.06 0.04 0.09 -0.20 -0.18 -0.17 0.17 37 1 0.05 -0.09 -0.02 -0.11 0.16 -0.01 0.03 -0.29 -0.24 38 1 0.00 -0.05 0.02 0.00 0.02 -0.12 0.03 -0.00 -0.10 39 1 0.02 0.03 -0.00 -0.08 -0.03 0.00 -0.03 0.03 0.00 40 1 0.01 -0.01 0.00 -0.08 0.06 0.03 -0.06 -0.05 0.06 41 1 0.01 -0.05 0.00 -0.04 0.09 0.06 0.09 0.14 0.06 42 1 0.03 -0.01 -0.05 -0.01 -0.03 0.00 -0.01 0.10 0.01 10 11 12 A A A Frequencies -- 155.4338 184.2756 189.9004 Red. masses -- 1.7956 4.2709 3.6922 Frc consts -- 0.0256 0.0854 0.0784 IR Inten -- 1.3714 4.2049 2.5359 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.04 0.02 -0.03 0.12 -0.04 0.01 -0.11 2 8 0.02 -0.01 0.02 0.02 -0.03 0.24 -0.03 -0.00 -0.11 3 6 0.00 -0.00 -0.02 -0.01 0.09 -0.01 0.02 -0.02 -0.01 4 8 0.00 -0.01 -0.00 -0.03 0.10 -0.19 -0.02 0.00 -0.11 5 6 0.01 -0.01 0.01 0.04 -0.05 -0.04 -0.04 -0.01 -0.11 6 6 -0.00 0.00 -0.00 -0.01 -0.03 0.02 -0.07 -0.03 -0.02 7 6 0.00 -0.02 0.01 -0.00 0.02 0.00 -0.04 0.02 -0.01 8 8 0.02 -0.02 0.03 -0.03 -0.00 -0.05 -0.02 0.01 -0.02 9 6 0.02 -0.02 0.06 -0.04 -0.02 0.04 0.01 -0.03 -0.03 10 6 -0.04 -0.04 0.09 0.01 -0.02 -0.08 -0.07 -0.04 0.16 11 8 -0.05 0.02 -0.04 -0.01 -0.03 -0.01 -0.04 0.00 -0.03 12 1 -0.08 0.03 -0.10 0.04 -0.09 0.09 -0.12 0.03 -0.16 13 1 -0.16 -0.07 0.12 0.13 -0.08 -0.13 -0.32 0.01 0.25 14 1 0.02 -0.06 0.17 -0.06 0.04 -0.19 0.07 -0.13 0.36 15 1 0.02 -0.05 0.06 -0.14 0.00 0.07 0.07 -0.13 -0.06 16 8 -0.02 -0.01 0.02 0.02 0.07 0.02 -0.01 0.03 -0.01 17 6 -0.05 0.10 -0.02 -0.01 -0.03 0.00 0.01 -0.02 0.01 18 1 -0.31 0.05 -0.44 0.07 -0.02 0.21 0.03 -0.02 0.10 19 1 0.10 -0.24 0.23 -0.05 0.10 -0.16 -0.00 0.02 -0.02 20 1 0.05 0.58 0.11 -0.08 -0.27 -0.05 0.02 -0.10 -0.02 21 1 0.00 -0.01 -0.01 0.01 -0.03 0.03 -0.04 0.02 0.02 22 1 -0.01 0.05 0.01 -0.02 -0.07 0.01 -0.10 -0.11 -0.03 23 8 -0.02 -0.01 -0.07 -0.11 -0.03 0.12 -0.13 -0.01 0.12 24 1 -0.02 0.01 -0.09 -0.31 -0.19 -0.06 -0.26 -0.15 0.01 25 1 0.02 -0.04 0.01 0.15 -0.15 -0.09 -0.02 0.02 -0.11 26 6 0.02 0.00 -0.05 0.03 -0.00 -0.08 0.02 -0.00 0.06 27 6 0.03 0.00 -0.04 0.04 -0.01 -0.07 0.04 0.04 0.06 28 6 0.03 0.00 -0.02 0.04 -0.01 -0.05 0.05 0.06 0.04 29 6 0.01 -0.00 -0.02 0.02 -0.01 -0.05 0.08 0.02 0.04 30 6 0.00 0.01 -0.04 0.01 0.00 -0.07 0.09 0.07 0.04 31 6 0.01 0.01 -0.05 0.03 0.00 -0.08 0.07 0.06 0.05 32 1 0.01 0.02 -0.07 0.02 0.01 -0.09 0.09 0.08 0.08 33 1 -0.01 0.02 -0.04 0.00 0.01 -0.07 0.10 0.10 0.03 34 8 -0.02 -0.03 0.02 -0.02 -0.00 0.02 0.08 -0.11 0.03 35 6 0.02 0.02 0.07 0.05 0.02 0.15 0.09 -0.01 -0.02 36 1 0.06 0.03 0.03 0.11 0.02 0.14 0.07 0.08 -0.22 37 1 0.04 0.04 0.10 0.12 0.02 0.17 0.13 0.14 0.14 38 1 -0.02 0.01 0.10 -0.03 0.03 0.23 0.07 -0.20 -0.00 39 1 0.04 -0.00 -0.01 0.05 -0.01 -0.04 0.04 0.08 0.01 40 1 0.05 -0.00 -0.04 0.05 -0.01 -0.07 0.04 0.04 0.06 41 1 -0.03 0.01 -0.02 -0.09 0.28 0.03 0.13 -0.03 -0.00 42 1 0.00 0.01 0.05 0.09 0.04 0.09 -0.07 0.04 -0.09 13 14 15 A A A Frequencies -- 194.4752 219.8184 228.9388 Red. masses -- 3.2537 4.5742 2.8924 Frc consts -- 0.0725 0.1302 0.0893 IR Inten -- 3.9215 4.3810 5.7875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.01 0.07 -0.03 0.07 0.01 -0.02 -0.01 2 8 0.01 -0.00 0.04 0.06 -0.04 0.07 -0.01 0.03 -0.06 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.01 0.02 0.03 -0.02 4 8 -0.02 -0.03 0.14 0.08 -0.05 0.08 0.06 0.00 0.03 5 6 -0.07 0.06 0.03 0.06 -0.06 0.04 0.06 -0.02 0.03 6 6 -0.02 0.02 -0.02 0.05 -0.04 -0.03 0.03 0.01 0.03 7 6 -0.05 0.01 -0.05 0.04 0.05 -0.12 0.06 0.00 0.07 8 8 -0.07 0.01 -0.11 0.08 0.05 -0.07 -0.00 -0.03 -0.07 9 6 -0.08 0.01 -0.01 0.08 -0.01 0.06 -0.01 -0.04 -0.01 10 6 -0.08 0.02 0.14 0.01 -0.01 0.13 -0.04 -0.05 0.06 11 8 0.04 -0.05 -0.04 -0.05 0.13 -0.03 -0.02 -0.06 -0.02 12 1 -0.05 -0.11 -0.16 -0.08 0.19 -0.11 -0.06 -0.05 -0.08 13 1 -0.29 0.09 0.22 -0.17 -0.05 0.19 -0.15 -0.03 0.10 14 1 0.08 0.02 0.33 0.08 -0.10 0.25 0.02 -0.08 0.15 15 1 -0.10 -0.10 -0.02 0.04 -0.09 0.06 -0.04 -0.09 -0.01 16 8 0.02 0.06 -0.06 0.07 0.02 -0.14 0.06 0.18 0.12 17 6 0.09 -0.05 0.03 0.11 -0.01 -0.11 -0.09 0.01 -0.00 18 1 0.11 -0.06 0.21 0.09 -0.02 -0.07 -0.06 0.00 0.20 19 1 0.05 0.01 -0.01 0.10 -0.02 -0.09 -0.07 0.12 -0.30 20 1 0.14 -0.21 -0.05 0.14 -0.03 -0.13 -0.27 -0.25 -0.02 21 1 -0.05 -0.02 -0.01 0.03 0.07 -0.12 0.08 -0.10 0.12 22 1 0.01 -0.02 -0.04 0.17 -0.11 -0.08 -0.01 0.12 0.07 23 8 0.09 0.04 0.03 -0.12 -0.03 0.15 -0.07 -0.02 -0.13 24 1 0.29 0.15 0.24 -0.24 -0.24 0.09 -0.17 -0.04 -0.24 25 1 -0.16 0.10 0.06 0.02 -0.10 0.05 0.07 0.00 0.03 26 6 0.02 -0.02 -0.06 -0.00 0.02 -0.01 0.02 0.05 -0.01 27 6 0.02 -0.03 -0.06 -0.02 0.00 -0.01 0.01 0.03 0.00 28 6 0.03 -0.03 -0.05 -0.05 -0.01 0.02 -0.01 -0.03 0.02 29 6 0.02 -0.02 -0.05 -0.09 0.01 0.02 -0.01 -0.03 0.01 30 6 0.01 -0.03 -0.06 -0.09 -0.01 0.02 -0.02 -0.05 0.02 31 6 0.02 -0.03 -0.06 -0.06 0.00 -0.01 -0.00 -0.00 0.00 32 1 0.01 -0.04 -0.07 -0.09 -0.00 -0.05 -0.01 -0.01 0.00 33 1 0.01 -0.03 -0.06 -0.10 -0.01 0.02 -0.03 -0.08 0.02 34 8 -0.01 0.02 0.01 -0.07 0.03 -0.02 0.01 0.03 -0.01 35 6 0.05 0.01 0.13 -0.14 0.01 -0.12 -0.01 -0.01 -0.02 36 1 0.11 -0.02 0.18 -0.17 -0.03 -0.02 0.06 -0.14 0.26 37 1 0.10 -0.03 0.11 -0.25 -0.05 -0.21 -0.17 -0.18 -0.25 38 1 -0.02 0.08 0.20 -0.04 0.09 -0.21 0.07 0.30 -0.09 39 1 0.04 -0.04 -0.04 -0.04 -0.02 0.05 -0.01 -0.06 0.02 40 1 0.03 -0.04 -0.06 -0.02 0.00 -0.01 0.02 0.04 -0.00 41 1 -0.10 -0.07 -0.01 -0.04 -0.02 0.00 0.02 -0.00 -0.03 42 1 0.01 0.09 -0.03 0.07 -0.02 0.07 -0.01 -0.07 -0.00 16 17 18 A A A Frequencies -- 233.6050 267.5936 297.1317 Red. masses -- 2.0296 1.8219 2.9051 Frc consts -- 0.0653 0.0769 0.1511 IR Inten -- 2.9634 11.1167 29.8658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.03 0.01 0.00 -0.02 -0.04 -0.05 0.00 2 8 -0.05 0.05 -0.06 0.04 -0.07 0.07 -0.07 -0.02 -0.02 3 6 -0.00 0.06 -0.01 0.00 -0.05 0.00 -0.04 -0.01 0.04 4 8 0.04 0.03 0.03 -0.04 -0.03 -0.05 -0.02 -0.02 -0.01 5 6 0.00 0.01 0.00 -0.04 -0.01 -0.06 -0.01 -0.05 -0.01 6 6 -0.01 -0.01 -0.00 -0.04 -0.01 -0.02 0.01 -0.05 -0.03 7 6 -0.03 -0.00 -0.03 -0.02 0.00 0.02 0.06 0.00 0.00 8 8 -0.02 0.00 0.05 0.01 0.01 -0.00 0.03 0.01 0.04 9 6 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.01 0.03 10 6 0.00 0.01 -0.02 0.01 0.00 0.00 0.05 0.02 0.02 11 8 0.01 -0.01 0.01 -0.00 0.03 0.00 0.01 0.09 0.00 12 1 0.02 -0.02 0.02 0.01 0.04 0.01 0.02 0.12 0.00 13 1 0.04 0.01 -0.04 0.01 0.01 0.00 0.04 0.00 0.02 14 1 -0.01 0.02 -0.05 0.01 -0.01 0.01 0.04 0.01 0.01 15 1 0.02 0.03 -0.01 0.03 -0.01 -0.02 0.07 0.00 0.02 16 8 -0.03 -0.10 -0.05 -0.02 0.01 0.02 0.10 0.05 0.00 17 6 0.04 0.00 0.01 -0.01 -0.01 0.03 -0.01 0.02 -0.12 18 1 0.03 0.01 -0.11 -0.02 -0.01 0.05 -0.01 0.02 -0.12 19 1 0.02 -0.05 0.16 -0.01 -0.01 0.03 0.02 0.05 -0.27 20 1 0.12 0.14 0.02 -0.00 -0.02 0.02 -0.15 -0.03 -0.08 21 1 -0.03 0.02 -0.07 -0.04 0.03 0.04 0.05 0.00 0.06 22 1 0.03 -0.04 -0.02 -0.09 -0.03 -0.01 0.01 -0.05 -0.03 23 8 -0.07 -0.00 0.07 0.06 0.00 -0.02 -0.02 -0.06 -0.03 24 1 -0.20 -0.11 -0.04 0.28 0.12 0.23 0.38 0.05 0.47 25 1 -0.02 0.03 0.01 -0.04 -0.02 -0.06 -0.01 -0.06 -0.01 26 6 0.01 0.08 -0.01 0.01 -0.03 -0.01 -0.08 0.01 0.09 27 6 0.01 0.05 -0.01 0.04 0.05 -0.00 -0.12 0.03 0.02 28 6 0.00 -0.04 -0.01 0.02 0.07 0.02 -0.06 0.02 -0.09 29 6 0.02 -0.05 -0.01 -0.00 0.02 0.03 0.00 -0.01 -0.09 30 6 0.02 -0.07 -0.00 -0.00 0.07 0.01 0.04 0.01 -0.02 31 6 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.08 32 1 0.03 -0.01 0.03 -0.01 0.02 -0.03 0.03 0.01 0.15 33 1 0.02 -0.11 0.00 -0.02 0.09 0.00 0.14 -0.00 -0.03 34 8 0.03 0.02 -0.01 -0.02 -0.08 0.03 -0.02 -0.03 -0.06 35 6 0.06 -0.01 0.06 -0.03 -0.01 -0.05 0.08 0.00 0.12 36 1 0.22 -0.22 0.48 0.13 -0.20 0.33 0.22 -0.04 0.18 37 1 -0.14 -0.27 -0.26 -0.36 -0.22 -0.36 0.15 -0.04 0.11 38 1 0.12 0.48 0.02 0.12 0.47 -0.18 -0.02 0.11 0.24 39 1 -0.01 -0.10 -0.01 0.03 0.05 0.03 -0.09 0.02 -0.14 40 1 0.00 0.07 -0.01 0.06 0.07 -0.01 -0.20 0.05 0.02 41 1 0.00 0.03 -0.02 -0.01 -0.01 0.01 0.02 -0.02 0.05 42 1 -0.06 -0.03 -0.02 0.05 0.07 -0.03 -0.08 -0.06 0.02 19 20 21 A A A Frequencies -- 308.6205 320.5565 334.7356 Red. masses -- 1.4892 4.3726 4.1026 Frc consts -- 0.0836 0.2647 0.2708 IR Inten -- 74.1877 9.6824 18.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.01 -0.03 0.22 0.04 -0.06 0.06 2 8 -0.00 0.01 -0.00 -0.02 0.05 -0.17 -0.01 0.02 -0.05 3 6 0.02 0.04 -0.02 -0.03 -0.07 -0.07 0.01 0.04 -0.02 4 8 0.03 0.02 -0.01 -0.12 0.02 -0.06 0.01 0.02 -0.07 5 6 0.01 -0.01 -0.02 0.07 -0.01 0.18 0.07 -0.07 0.05 6 6 -0.01 0.01 -0.02 0.07 0.06 0.05 0.03 -0.06 0.04 7 6 -0.01 0.01 0.00 -0.01 0.03 -0.07 -0.08 0.00 -0.04 8 8 -0.01 0.00 0.03 -0.06 0.02 -0.03 0.03 0.02 -0.19 9 6 -0.00 -0.02 0.00 -0.08 -0.00 0.17 0.04 -0.02 0.01 10 6 -0.01 -0.03 -0.01 -0.03 -0.02 -0.02 0.07 0.02 0.04 11 8 -0.01 -0.04 -0.00 -0.01 -0.06 -0.01 0.01 0.13 -0.00 12 1 -0.01 -0.03 -0.00 -0.02 -0.09 0.00 -0.00 0.24 -0.08 13 1 0.01 -0.05 -0.02 0.10 -0.14 -0.09 0.04 -0.01 0.05 14 1 -0.02 -0.03 -0.02 -0.10 0.11 -0.15 0.07 -0.02 0.05 15 1 0.01 -0.01 0.00 -0.26 0.02 0.23 -0.08 -0.12 0.04 16 8 -0.01 -0.00 0.00 0.03 0.04 -0.09 -0.19 0.02 -0.01 17 6 -0.00 0.00 0.01 0.06 0.00 -0.07 0.00 -0.05 0.24 18 1 -0.01 0.00 0.00 0.04 -0.01 -0.03 -0.03 -0.07 0.37 19 1 -0.01 -0.00 0.01 0.06 -0.00 -0.06 -0.04 -0.10 0.47 20 1 -0.00 0.01 0.01 0.08 -0.02 -0.08 0.30 -0.06 0.12 21 1 -0.01 0.01 0.00 0.02 -0.02 -0.10 -0.08 0.06 -0.13 22 1 -0.00 0.03 -0.02 0.25 0.13 0.01 0.08 -0.00 0.03 23 8 -0.10 0.01 -0.01 -0.01 0.05 -0.01 0.02 -0.09 -0.09 24 1 0.52 0.13 0.78 0.12 0.07 0.17 0.19 0.02 0.09 25 1 0.02 -0.01 -0.02 0.20 -0.13 0.12 0.15 -0.11 0.02 26 6 0.03 0.05 -0.04 -0.03 -0.11 -0.00 -0.02 0.05 0.03 27 6 0.04 -0.00 -0.00 0.03 -0.03 0.02 -0.04 0.03 0.02 28 6 0.01 -0.04 0.04 0.04 0.08 0.03 -0.03 -0.02 -0.02 29 6 0.00 -0.02 0.03 0.04 0.05 0.04 -0.01 -0.02 -0.02 30 6 -0.02 -0.04 0.01 0.02 0.07 -0.00 0.01 -0.03 0.01 31 6 0.01 0.01 -0.03 0.00 -0.04 -0.01 -0.00 0.03 0.04 32 1 -0.00 0.01 -0.05 0.00 -0.03 -0.01 0.01 0.05 0.06 33 1 -0.05 -0.06 0.02 -0.01 0.12 -0.01 0.04 -0.05 0.01 34 8 0.02 0.04 0.01 0.04 -0.07 0.04 0.01 0.02 -0.03 35 6 -0.01 0.00 -0.03 0.03 -0.02 -0.03 0.03 0.00 0.03 36 1 -0.10 0.05 -0.11 0.09 -0.07 0.07 0.04 0.01 0.01 37 1 0.03 0.04 0.02 -0.10 -0.06 -0.11 0.10 0.00 0.06 38 1 -0.00 -0.12 -0.05 0.09 0.13 -0.08 -0.02 -0.03 0.08 39 1 0.02 -0.05 0.05 0.05 0.11 0.02 -0.05 -0.02 -0.04 40 1 0.07 -0.01 -0.01 0.07 -0.04 0.02 -0.07 0.04 0.02 41 1 -0.01 0.05 -0.02 0.06 -0.13 -0.07 0.05 0.03 -0.01 42 1 0.00 -0.01 -0.00 -0.18 -0.16 0.28 -0.01 -0.13 0.07 22 23 24 A A A Frequencies -- 355.5728 383.3134 425.2222 Red. masses -- 5.5450 5.1962 3.1508 Frc consts -- 0.4131 0.4498 0.3357 IR Inten -- 4.1636 7.5646 3.1150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.05 0.04 -0.02 -0.10 0.04 0.01 0.01 0.00 2 8 -0.13 -0.04 0.01 -0.05 -0.09 -0.02 0.02 -0.01 0.01 3 6 -0.09 0.03 -0.05 -0.02 -0.03 -0.02 -0.01 -0.02 -0.00 4 8 -0.06 0.00 0.01 0.03 -0.09 -0.01 -0.03 -0.01 -0.01 5 6 -0.08 -0.07 0.01 -0.03 -0.07 -0.08 -0.01 0.01 0.01 6 6 -0.02 -0.14 -0.01 -0.07 0.06 -0.08 -0.01 0.01 0.01 7 6 0.01 -0.06 0.01 -0.09 0.11 -0.05 0.01 -0.00 0.01 8 8 -0.07 -0.01 0.01 -0.05 0.10 0.13 0.02 -0.01 -0.01 9 6 -0.09 0.07 0.03 0.07 -0.11 0.13 0.00 0.01 -0.01 10 6 0.04 0.18 0.04 0.07 -0.18 -0.02 -0.01 0.00 -0.01 11 8 0.07 0.20 0.01 -0.07 -0.03 -0.03 0.00 -0.02 0.01 12 1 0.06 0.16 0.02 0.03 -0.07 0.14 -0.05 0.09 -0.13 13 1 0.03 0.21 0.05 0.17 -0.37 -0.08 -0.00 0.02 -0.01 14 1 0.07 0.24 0.06 -0.04 -0.17 -0.16 -0.00 -0.00 -0.00 15 1 -0.11 0.06 0.04 0.09 -0.15 0.12 -0.00 0.02 -0.01 16 8 0.07 0.02 0.01 -0.02 0.17 -0.07 0.01 -0.02 0.00 17 6 -0.00 0.01 -0.07 0.01 0.01 -0.01 0.00 -0.00 -0.01 18 1 0.01 0.02 -0.09 -0.06 -0.02 0.13 0.01 0.00 -0.02 19 1 0.02 0.04 -0.18 0.04 -0.03 -0.03 -0.00 0.00 -0.01 20 1 -0.11 -0.01 -0.04 0.09 -0.07 -0.07 -0.01 0.01 0.00 21 1 -0.01 -0.06 0.08 -0.10 0.12 -0.02 0.00 0.00 0.01 22 1 -0.04 -0.17 -0.01 -0.10 -0.04 -0.09 -0.01 0.01 0.01 23 8 0.07 -0.17 -0.04 0.19 0.11 0.04 -0.01 0.01 0.00 24 1 -0.01 -0.11 -0.19 -0.06 0.16 -0.34 -0.01 0.01 -0.00 25 1 -0.07 -0.09 0.00 -0.09 -0.18 -0.08 0.00 0.01 0.01 26 6 0.04 0.08 -0.13 -0.00 0.12 -0.02 -0.01 0.01 0.00 27 6 0.11 0.02 -0.01 -0.00 0.08 0.01 -0.05 -0.18 0.04 28 6 0.05 -0.05 0.12 -0.03 -0.06 0.03 0.03 0.21 -0.03 29 6 0.05 -0.04 0.13 -0.01 -0.07 0.03 -0.01 -0.02 0.01 30 6 -0.03 -0.07 0.02 -0.02 -0.08 0.03 -0.05 -0.22 0.04 31 6 0.04 0.03 -0.12 0.01 0.09 -0.00 0.04 0.23 -0.04 32 1 0.02 0.04 -0.15 0.02 0.11 0.00 0.10 0.47 -0.08 33 1 -0.17 -0.08 0.04 -0.04 -0.11 0.03 -0.09 -0.40 0.08 34 8 0.12 0.05 0.07 0.04 0.06 -0.02 0.01 0.00 -0.01 35 6 0.04 -0.02 -0.07 0.04 -0.00 0.00 0.01 -0.01 0.00 36 1 -0.10 0.03 -0.14 -0.00 0.02 -0.04 0.03 -0.03 0.06 37 1 0.02 0.02 -0.04 0.12 0.01 0.04 0.00 -0.05 -0.04 38 1 0.11 -0.15 -0.15 0.01 -0.09 0.03 0.02 0.06 0.00 39 1 0.06 -0.07 0.15 -0.04 -0.08 0.03 0.08 0.41 -0.07 40 1 0.25 -0.02 -0.01 0.01 0.09 0.00 -0.10 -0.40 0.08 41 1 -0.18 0.03 -0.06 -0.05 -0.04 -0.03 -0.02 -0.03 -0.01 42 1 -0.16 -0.06 0.05 -0.12 -0.03 0.09 0.03 0.01 -0.00 25 26 27 A A A Frequencies -- 443.0979 445.5497 457.7303 Red. masses -- 6.1681 1.9415 1.8285 Frc consts -- 0.7135 0.2271 0.2257 IR Inten -- 3.5065 95.2849 81.6332 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.14 0.07 -0.02 0.05 -0.00 0.01 -0.01 0.00 2 8 0.11 0.01 -0.01 -0.03 0.07 -0.03 0.04 -0.06 -0.01 3 6 -0.06 -0.08 -0.05 -0.01 0.04 0.01 0.04 -0.07 -0.01 4 8 -0.21 -0.02 0.02 0.00 0.05 0.07 -0.02 -0.04 -0.06 5 6 -0.14 0.08 0.03 -0.06 0.03 -0.03 0.04 -0.01 0.02 6 6 -0.10 0.01 0.02 -0.04 -0.05 -0.04 0.03 0.02 0.03 7 6 0.03 -0.06 0.03 -0.01 -0.02 -0.00 0.02 0.01 0.00 8 8 0.22 -0.07 -0.19 0.08 -0.02 -0.04 -0.03 0.01 0.00 9 6 0.09 0.02 0.07 0.05 -0.03 0.07 -0.05 0.05 -0.02 10 6 0.01 -0.06 -0.04 0.04 -0.06 0.01 -0.07 0.07 0.03 11 8 -0.01 -0.07 0.00 -0.03 0.05 -0.05 -0.01 0.02 -0.03 12 1 -0.05 0.09 -0.15 0.25 -0.52 0.66 0.21 -0.60 0.62 13 1 0.12 -0.15 -0.09 0.09 -0.19 -0.03 -0.14 0.11 0.06 14 1 -0.06 0.00 -0.14 -0.02 -0.02 -0.07 -0.01 0.06 0.11 15 1 -0.01 0.00 0.10 0.05 -0.09 0.06 -0.06 0.07 -0.02 16 8 0.05 -0.08 0.03 -0.00 0.03 0.01 -0.00 -0.03 -0.00 17 6 0.01 -0.01 -0.04 -0.01 -0.00 0.01 0.00 -0.00 -0.00 18 1 0.04 0.01 -0.11 -0.02 -0.00 0.04 0.02 0.00 -0.02 19 1 0.00 0.02 -0.08 0.00 -0.00 0.00 -0.00 0.00 0.01 20 1 -0.08 0.02 0.01 0.00 -0.02 0.00 -0.00 0.01 0.00 21 1 -0.03 0.04 0.12 -0.04 0.03 0.03 0.03 -0.01 -0.02 22 1 -0.15 0.01 0.04 -0.08 -0.08 -0.03 0.06 0.05 0.03 23 8 -0.05 0.02 0.03 -0.01 -0.05 -0.00 -0.00 0.01 -0.01 24 1 -0.06 0.03 0.02 0.01 -0.05 0.02 0.01 0.01 0.01 25 1 -0.14 0.06 0.03 -0.13 0.03 -0.01 0.10 -0.00 0.01 26 6 -0.06 0.08 -0.03 0.00 -0.02 -0.01 0.02 0.02 0.03 27 6 -0.02 0.19 0.00 0.00 -0.07 -0.00 0.01 0.07 0.00 28 6 -0.10 -0.09 0.08 0.02 0.04 -0.01 -0.00 -0.04 -0.02 29 6 -0.04 -0.12 0.08 0.02 0.05 -0.01 -0.02 -0.07 -0.01 30 6 -0.06 -0.01 0.03 0.01 0.00 -0.01 0.01 -0.03 0.01 31 6 -0.04 0.09 -0.02 0.01 -0.03 -0.02 0.02 0.07 0.03 32 1 -0.02 0.15 -0.03 -0.00 -0.06 -0.01 0.04 0.13 0.03 33 1 -0.10 0.08 0.02 -0.01 -0.03 -0.00 0.06 -0.01 0.01 34 8 0.09 0.05 -0.06 -0.01 -0.02 0.02 -0.02 0.04 -0.02 35 6 0.13 -0.02 -0.00 -0.02 -0.00 -0.00 -0.03 0.01 0.01 36 1 0.13 -0.01 -0.02 -0.01 -0.01 0.00 -0.04 0.02 -0.00 37 1 0.25 -0.02 0.04 -0.06 -0.00 -0.02 0.01 0.01 0.01 38 1 0.05 -0.08 0.08 0.01 0.02 -0.03 -0.04 -0.02 0.02 39 1 -0.09 -0.09 0.08 0.03 0.04 -0.01 -0.00 0.00 -0.03 40 1 0.06 0.34 -0.03 -0.00 -0.14 0.01 -0.02 0.14 -0.01 41 1 -0.09 -0.18 -0.08 -0.01 0.03 0.01 0.07 -0.08 -0.01 42 1 0.02 0.23 0.10 -0.08 0.12 0.04 0.04 -0.03 -0.01 28 29 30 A A A Frequencies -- 467.0326 493.4544 513.3781 Red. masses -- 3.5732 5.5842 4.4482 Frc consts -- 0.4592 0.8011 0.6907 IR Inten -- 7.4399 5.4110 6.1455 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.06 -0.01 -0.06 -0.01 0.05 0.09 0.11 2 8 -0.02 -0.04 0.08 -0.03 -0.01 -0.00 0.14 0.03 -0.07 3 6 -0.06 0.03 -0.06 0.00 -0.01 -0.00 0.12 -0.03 -0.05 4 8 0.04 -0.02 0.00 0.03 -0.04 -0.01 0.17 -0.05 0.02 5 6 0.07 -0.01 0.04 0.03 0.02 -0.02 -0.01 -0.01 -0.16 6 6 0.07 0.04 0.03 -0.04 0.17 0.01 -0.06 -0.05 -0.12 7 6 0.03 0.03 -0.01 -0.00 -0.11 0.06 -0.02 -0.05 0.01 8 8 0.00 0.02 0.02 -0.15 -0.14 -0.16 -0.10 -0.04 0.02 9 6 0.02 0.00 -0.09 -0.06 -0.17 -0.00 -0.13 0.04 0.15 10 6 -0.02 -0.00 0.02 0.17 -0.05 0.04 -0.05 0.10 -0.00 11 8 -0.01 0.01 -0.02 0.03 0.22 -0.02 0.02 0.01 0.01 12 1 0.10 -0.29 0.31 0.16 0.20 0.18 -0.03 0.02 -0.08 13 1 -0.13 0.08 0.07 0.22 -0.13 0.01 0.09 0.02 -0.06 14 1 0.04 -0.10 0.13 0.12 -0.01 -0.04 -0.09 0.29 -0.13 15 1 0.10 0.01 -0.12 -0.18 -0.40 -0.00 -0.28 0.06 0.21 16 8 -0.02 -0.01 -0.01 0.07 -0.12 0.07 0.00 0.01 0.03 17 6 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.03 0.01 0.03 18 1 0.00 -0.00 0.02 0.06 0.03 -0.15 -0.03 0.01 0.03 19 1 -0.01 -0.01 0.05 -0.02 0.05 -0.08 -0.02 0.01 0.01 20 1 0.03 0.01 0.01 -0.14 0.05 0.05 -0.04 -0.00 0.03 21 1 0.05 0.02 -0.07 0.06 -0.30 0.11 -0.02 -0.09 0.06 22 1 0.12 0.09 0.03 -0.12 0.23 0.05 -0.20 -0.15 -0.10 23 8 -0.01 0.04 -0.01 -0.04 0.26 0.06 0.01 -0.04 0.03 24 1 -0.00 0.02 0.01 -0.07 0.19 0.05 -0.00 -0.09 0.04 25 1 0.09 0.06 0.04 0.02 0.00 -0.03 -0.11 -0.17 -0.16 26 6 -0.08 0.00 -0.08 0.00 0.01 0.00 0.04 0.02 0.01 27 6 -0.06 -0.05 0.01 0.00 -0.01 0.00 -0.00 -0.02 0.00 28 6 -0.10 0.07 0.10 0.01 0.00 -0.00 -0.04 0.02 0.03 29 6 -0.02 0.09 0.08 0.01 0.01 -0.01 -0.08 0.06 0.00 30 6 -0.11 0.06 0.03 0.01 -0.00 -0.00 -0.08 0.03 0.06 31 6 -0.11 -0.05 -0.07 0.00 -0.01 0.00 -0.07 0.00 0.03 32 1 -0.15 -0.12 -0.09 0.00 -0.02 0.01 -0.13 -0.04 -0.04 33 1 -0.28 0.05 0.05 0.01 -0.02 -0.00 -0.09 -0.01 0.07 34 8 0.11 -0.07 -0.07 -0.00 -0.00 0.01 -0.01 -0.03 -0.13 35 6 0.21 -0.05 -0.01 -0.01 0.00 0.00 0.09 -0.02 0.00 36 1 0.32 -0.08 0.02 -0.01 0.00 -0.00 0.21 -0.05 0.03 37 1 0.27 -0.06 0.01 -0.02 0.00 -0.00 0.20 -0.04 0.03 38 1 0.11 0.02 0.10 -0.00 0.00 -0.01 -0.05 0.04 0.14 39 1 -0.08 0.02 0.15 0.00 -0.01 -0.01 -0.00 -0.02 0.11 40 1 0.02 -0.15 0.02 -0.01 -0.02 0.01 -0.03 -0.07 0.01 41 1 -0.16 0.09 -0.06 -0.00 0.00 0.00 0.15 -0.07 -0.05 42 1 0.09 -0.10 -0.11 -0.01 -0.04 -0.00 -0.04 0.27 0.17 31 32 33 A A A Frequencies -- 546.7340 581.2063 599.9572 Red. masses -- 2.9320 4.5171 4.0800 Frc consts -- 0.5164 0.8990 0.8653 IR Inten -- 6.4581 31.2826 7.4777 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.04 -0.03 0.06 0.01 0.14 -0.06 2 8 -0.00 -0.06 -0.01 -0.10 -0.02 0.00 0.11 -0.03 0.04 3 6 -0.02 -0.00 -0.05 -0.07 0.03 -0.03 -0.03 -0.07 -0.08 4 8 -0.01 -0.06 -0.03 0.16 -0.06 0.03 -0.02 -0.06 0.00 5 6 -0.01 -0.05 -0.01 0.03 -0.07 -0.12 0.03 0.13 -0.03 6 6 -0.04 0.02 -0.01 0.03 0.04 -0.12 0.14 -0.01 0.00 7 6 0.02 0.02 0.03 0.11 0.04 0.01 0.03 -0.08 -0.08 8 8 0.07 0.02 -0.06 0.12 0.01 -0.07 -0.08 -0.08 0.10 9 6 -0.00 0.06 0.01 -0.03 0.07 0.06 -0.04 -0.05 0.06 10 6 -0.06 0.05 -0.01 -0.08 0.08 -0.01 0.04 -0.02 0.01 11 8 -0.00 -0.04 0.00 0.00 -0.04 0.01 0.01 0.04 -0.00 12 1 -0.04 -0.07 -0.03 -0.05 -0.08 -0.06 0.04 0.08 0.02 13 1 -0.08 0.08 0.01 -0.06 0.08 -0.01 0.16 -0.12 -0.05 14 1 -0.03 0.05 0.03 -0.07 0.12 -0.01 -0.02 0.09 -0.12 15 1 -0.06 0.11 0.04 -0.10 0.14 0.10 0.02 -0.11 0.02 16 8 0.01 -0.05 0.02 -0.01 -0.05 0.05 -0.05 0.09 -0.03 17 6 -0.00 -0.00 -0.00 -0.04 -0.00 0.07 -0.01 0.01 0.03 18 1 0.02 0.01 -0.05 -0.02 0.00 0.05 -0.06 -0.01 0.14 19 1 -0.01 0.01 -0.01 -0.05 0.00 0.10 -0.00 -0.02 0.08 20 1 -0.04 0.02 0.02 -0.03 0.02 0.07 0.10 -0.04 -0.03 21 1 -0.01 0.07 0.05 0.11 0.06 -0.04 0.11 -0.20 -0.18 22 1 -0.09 0.03 0.01 -0.09 0.01 -0.09 0.23 -0.01 -0.03 23 8 0.01 0.05 0.01 0.00 0.10 0.03 -0.05 -0.06 -0.02 24 1 0.00 0.07 -0.01 -0.03 -0.03 0.06 -0.05 -0.19 0.06 25 1 -0.00 -0.13 -0.03 -0.06 -0.20 -0.11 0.04 0.36 0.00 26 6 0.00 0.21 -0.02 -0.13 -0.12 -0.00 -0.11 0.06 -0.01 27 6 -0.04 -0.03 0.04 -0.08 0.01 0.03 -0.10 0.05 0.07 28 6 0.00 -0.03 -0.02 -0.02 0.04 -0.02 -0.03 -0.01 -0.02 29 6 0.09 0.20 -0.05 0.06 -0.16 0.03 0.10 0.01 -0.02 30 6 0.04 -0.04 -0.03 0.03 0.01 -0.12 0.02 -0.04 -0.12 31 6 0.01 -0.04 0.03 -0.02 -0.02 -0.05 -0.05 0.02 -0.01 32 1 -0.03 -0.38 0.17 0.09 0.21 -0.00 0.02 -0.04 0.13 33 1 -0.01 -0.42 0.04 0.05 0.31 -0.17 -0.01 -0.11 -0.11 34 8 -0.00 -0.04 0.07 0.07 0.04 0.14 0.06 0.01 0.14 35 6 -0.04 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 36 1 -0.06 0.02 -0.03 -0.14 0.02 -0.02 -0.11 0.02 -0.03 37 1 -0.12 0.04 0.00 -0.11 0.00 -0.04 -0.12 0.02 -0.02 38 1 0.03 -0.02 -0.06 0.13 -0.04 -0.14 0.13 -0.06 -0.13 39 1 -0.13 -0.42 -0.01 -0.03 0.34 -0.19 -0.15 -0.10 -0.16 40 1 -0.14 -0.37 0.10 -0.01 0.24 -0.01 -0.13 -0.01 0.08 41 1 -0.06 -0.04 -0.06 -0.09 0.11 -0.01 -0.07 -0.10 -0.10 42 1 -0.02 -0.03 0.06 -0.14 0.04 0.11 0.05 0.31 -0.06 34 35 36 A A A Frequencies -- 618.1555 650.1556 667.5879 Red. masses -- 4.4781 7.1200 4.5039 Frc consts -- 1.0082 1.7732 1.1827 IR Inten -- 5.9850 1.1168 18.2098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.03 -0.05 -0.05 -0.02 -0.01 -0.09 0.09 -0.07 2 8 -0.15 -0.13 0.01 -0.06 -0.05 0.03 -0.04 -0.06 0.03 3 6 -0.02 -0.08 0.07 0.02 -0.00 -0.00 0.01 -0.02 -0.01 4 8 -0.04 -0.01 -0.01 -0.01 0.05 0.02 0.09 -0.06 -0.02 5 6 -0.01 0.07 -0.05 -0.02 0.01 0.01 0.04 0.09 -0.07 6 6 0.19 0.04 -0.07 0.01 0.01 0.00 0.04 -0.01 0.19 7 6 0.16 -0.01 -0.08 0.02 0.02 0.00 0.01 0.15 0.10 8 8 0.11 -0.07 -0.01 0.03 0.01 -0.02 -0.08 0.23 -0.13 9 6 -0.02 0.01 0.10 0.01 0.00 0.01 -0.04 0.00 0.11 10 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.04 -0.08 0.03 11 8 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.04 -0.02 12 1 -0.05 0.06 -0.11 -0.01 0.01 -0.02 -0.04 0.04 -0.07 13 1 0.11 -0.08 -0.06 0.01 -0.02 -0.01 0.18 -0.30 -0.06 14 1 -0.07 0.15 -0.12 -0.01 -0.00 -0.01 -0.08 0.04 -0.16 15 1 0.03 0.02 0.09 0.02 -0.00 0.01 -0.12 -0.21 0.11 16 8 -0.06 0.04 0.01 0.00 -0.01 0.00 0.04 -0.14 0.02 17 6 -0.04 0.00 0.08 -0.00 -0.00 0.01 0.03 -0.02 -0.04 18 1 -0.06 -0.01 0.17 0.00 0.00 -0.00 0.10 0.02 -0.20 19 1 -0.05 -0.02 0.16 -0.00 0.00 0.01 0.00 0.03 -0.07 20 1 0.08 -0.02 0.03 -0.00 0.00 0.01 -0.09 0.07 0.03 21 1 0.24 -0.08 -0.25 0.02 0.03 -0.01 0.00 0.20 0.09 22 1 0.23 0.07 -0.08 0.02 0.01 0.00 -0.00 0.00 0.21 23 8 -0.05 0.08 0.00 -0.00 0.01 -0.00 -0.00 -0.13 -0.05 24 1 -0.09 -0.17 0.08 -0.01 0.00 -0.00 0.05 0.05 -0.07 25 1 -0.01 0.25 -0.02 -0.03 0.04 0.02 0.16 0.42 -0.05 26 6 0.10 0.01 -0.01 -0.00 0.02 0.10 0.00 -0.00 -0.00 27 6 0.08 -0.01 -0.07 0.21 0.01 0.31 -0.01 -0.01 -0.01 28 6 0.02 -0.02 0.02 0.35 -0.08 -0.03 -0.01 0.01 -0.00 29 6 -0.06 0.06 0.00 0.01 -0.02 -0.10 -0.00 -0.01 0.00 30 6 0.01 0.00 0.13 -0.18 -0.01 -0.25 0.01 0.01 0.01 31 6 0.08 0.01 0.01 -0.34 0.09 0.07 0.01 -0.01 0.00 32 1 0.00 -0.07 -0.06 -0.32 0.09 0.11 0.01 0.00 -0.00 33 1 0.00 -0.10 0.14 -0.05 -0.03 -0.25 0.01 0.03 0.00 34 8 -0.06 -0.01 -0.11 -0.02 -0.01 -0.09 -0.00 0.00 0.00 35 6 -0.02 0.00 0.01 0.04 -0.02 -0.04 -0.00 0.00 0.00 36 1 0.08 -0.01 0.02 0.11 -0.03 -0.02 -0.00 0.00 0.00 37 1 0.07 -0.00 0.03 0.11 -0.02 -0.02 -0.00 -0.00 0.00 38 1 -0.12 0.04 0.11 -0.03 0.01 0.04 -0.00 0.00 0.00 39 1 0.08 -0.12 0.17 0.31 -0.08 -0.08 -0.00 0.04 -0.00 40 1 0.09 -0.09 -0.06 0.11 0.03 0.31 -0.00 -0.00 -0.01 41 1 -0.00 -0.04 0.08 0.03 0.03 0.01 -0.00 0.04 0.00 42 1 -0.28 0.16 0.01 -0.08 -0.02 -0.00 -0.18 0.29 -0.00 37 38 39 A A A Frequencies -- 723.1007 737.4946 748.9890 Red. masses -- 4.5015 7.4083 5.4207 Frc consts -- 1.3868 2.3740 1.7917 IR Inten -- 5.9906 15.1000 34.5813 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.01 -0.08 0.02 0.06 0.04 0.04 2 8 -0.02 0.14 0.00 0.12 -0.28 -0.08 0.02 0.22 0.03 3 6 -0.01 -0.06 0.13 0.07 -0.03 -0.09 -0.09 -0.04 0.02 4 8 -0.02 -0.03 0.00 -0.06 0.38 0.12 -0.15 -0.16 -0.01 5 6 0.02 -0.04 -0.03 -0.08 0.03 0.07 0.01 -0.06 -0.03 6 6 0.05 -0.01 -0.09 0.08 -0.03 -0.23 0.12 -0.01 -0.19 7 6 0.06 0.05 -0.00 0.08 0.07 -0.02 0.13 0.08 -0.04 8 8 -0.05 0.07 -0.01 -0.12 0.13 -0.04 -0.11 0.12 -0.01 9 6 -0.01 -0.01 -0.03 0.00 0.01 -0.03 -0.01 -0.01 -0.07 10 6 0.02 -0.03 0.00 0.05 -0.07 0.01 0.05 -0.07 0.00 11 8 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 12 1 0.01 0.00 0.02 -0.00 0.05 0.00 0.04 0.03 0.06 13 1 -0.02 -0.01 0.02 -0.01 -0.07 0.03 -0.04 -0.03 0.03 14 1 0.03 -0.08 0.03 0.05 -0.15 0.04 0.08 -0.17 0.07 15 1 -0.04 -0.04 -0.03 -0.07 -0.08 -0.03 -0.06 -0.08 -0.06 16 8 0.02 -0.05 0.04 0.07 -0.09 0.11 0.05 -0.07 0.08 17 6 -0.03 -0.00 0.04 -0.07 -0.00 0.09 -0.07 -0.00 0.09 18 1 -0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.01 0.02 19 1 -0.04 0.01 0.03 -0.07 0.03 0.04 -0.07 0.02 0.08 20 1 -0.06 0.02 0.06 -0.17 0.05 0.15 -0.12 0.04 0.12 21 1 0.08 0.03 -0.01 0.10 0.02 0.04 0.17 0.01 -0.05 22 1 0.05 -0.05 -0.09 0.15 -0.12 -0.27 0.19 -0.09 -0.22 23 8 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.03 0.01 24 1 -0.01 -0.11 0.04 -0.05 -0.25 0.07 -0.04 -0.25 0.07 25 1 -0.03 -0.13 -0.03 -0.28 -0.15 0.09 -0.10 -0.21 -0.02 26 6 -0.04 -0.24 0.05 0.01 0.02 0.00 0.01 0.16 -0.04 27 6 0.03 0.15 -0.07 -0.06 -0.01 -0.02 0.03 -0.05 0.06 28 6 -0.04 -0.13 0.01 -0.06 0.02 -0.02 0.07 0.06 0.02 29 6 0.06 0.24 -0.04 0.00 -0.02 0.00 -0.03 -0.14 0.02 30 6 -0.07 -0.13 -0.02 -0.00 0.01 -0.01 0.04 0.07 0.00 31 6 -0.01 0.15 -0.07 -0.01 -0.00 0.01 0.02 -0.07 0.02 32 1 -0.01 0.22 -0.12 -0.02 -0.01 0.00 0.01 -0.23 0.10 33 1 -0.19 -0.43 0.04 -0.00 0.03 -0.01 0.08 0.12 -0.01 34 8 0.02 -0.02 0.05 0.03 0.00 0.05 -0.03 0.01 -0.07 35 6 0.03 -0.01 -0.01 0.02 -0.00 0.00 -0.03 0.01 0.00 36 1 0.02 0.00 -0.03 -0.02 0.01 -0.01 0.01 -0.00 0.02 37 1 -0.02 0.01 -0.00 -0.02 0.00 -0.01 0.03 -0.00 0.01 38 1 0.06 -0.03 -0.04 0.06 -0.02 -0.05 -0.09 0.03 0.06 39 1 -0.11 -0.47 0.06 -0.08 0.04 -0.06 0.09 0.12 0.03 40 1 0.03 0.22 -0.08 -0.11 0.00 -0.02 0.05 -0.24 0.09 41 1 0.06 -0.04 0.15 0.23 -0.11 -0.11 -0.25 -0.15 -0.01 42 1 0.04 -0.03 0.00 0.01 -0.15 0.00 0.15 0.01 -0.01 40 41 42 A A A Frequencies -- 784.0166 825.3006 847.0307 Red. masses -- 4.5710 1.3791 1.9421 Frc consts -- 1.6554 0.5534 0.8209 IR Inten -- 10.6235 19.1023 39.8987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.03 0.03 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.01 3 6 0.12 -0.08 0.25 0.01 0.02 0.00 -0.02 0.06 -0.07 4 8 -0.04 -0.01 -0.05 -0.02 -0.02 -0.00 -0.03 -0.05 0.01 5 6 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 6 6 0.00 0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.01 7 6 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 8 8 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 9 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 13 1 0.02 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 14 1 -0.02 0.03 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 16 8 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.02 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.01 22 1 -0.00 0.01 0.02 0.01 -0.00 -0.01 0.03 -0.01 -0.02 23 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 25 1 0.04 -0.01 -0.02 -0.01 0.00 0.00 -0.03 0.01 0.02 26 6 0.13 0.11 0.04 0.02 0.04 -0.00 0.03 0.04 -0.00 27 6 -0.03 -0.04 -0.21 -0.01 -0.08 -0.01 0.01 -0.03 -0.07 28 6 -0.01 0.05 -0.15 -0.02 -0.12 -0.00 0.04 -0.04 -0.07 29 6 -0.05 -0.11 0.02 0.01 0.06 -0.01 0.01 0.11 -0.03 30 6 -0.12 0.08 -0.03 -0.00 0.04 0.01 -0.04 -0.10 0.11 31 6 -0.16 0.01 0.02 -0.01 0.03 0.01 -0.06 -0.06 0.10 32 1 -0.32 -0.20 -0.13 -0.07 -0.17 0.04 0.05 0.57 -0.08 33 1 -0.16 0.03 -0.02 -0.05 -0.27 0.07 0.23 0.69 -0.05 34 8 0.09 0.03 0.17 0.00 -0.01 0.02 0.01 -0.02 0.04 35 6 0.11 -0.03 -0.03 0.01 -0.00 -0.00 0.02 -0.01 -0.01 36 1 -0.04 0.00 -0.06 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 37 1 -0.02 -0.01 -0.05 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 38 1 0.26 -0.10 -0.18 0.04 0.03 -0.03 0.07 -0.02 -0.05 39 1 -0.02 -0.11 -0.09 0.18 0.73 -0.14 0.07 -0.00 -0.04 40 1 -0.29 -0.32 -0.15 0.08 0.49 -0.11 -0.04 0.08 -0.09 41 1 0.26 -0.11 0.27 -0.01 -0.01 -0.01 -0.10 0.03 -0.09 42 1 -0.04 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 43 44 45 A A A Frequencies -- 869.8740 909.8536 912.1273 Red. masses -- 3.1390 3.5936 2.7589 Frc consts -- 1.3994 1.7528 1.3524 IR Inten -- 30.9380 15.2710 7.2703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 -0.03 -0.09 -0.12 0.00 -0.02 0.07 2 8 0.01 -0.00 -0.03 0.14 -0.04 -0.05 0.04 0.00 -0.02 3 6 0.09 -0.05 0.20 0.05 0.30 0.05 -0.02 -0.01 -0.01 4 8 -0.03 0.02 -0.02 -0.14 -0.09 0.04 -0.03 0.05 0.06 5 6 0.00 -0.01 -0.01 0.01 -0.09 -0.01 -0.04 -0.04 -0.12 6 6 0.00 0.00 0.01 0.00 -0.00 0.02 -0.02 0.02 0.12 7 6 0.01 0.01 0.00 0.08 0.03 -0.01 0.24 0.06 0.07 8 8 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.02 -0.01 0.02 9 6 -0.01 -0.00 0.01 -0.04 -0.03 0.07 -0.08 -0.02 -0.05 10 6 -0.01 0.01 0.01 -0.06 0.05 0.08 0.05 -0.05 -0.03 11 8 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.00 12 1 -0.02 -0.02 -0.02 -0.10 -0.11 -0.10 0.07 0.10 0.07 13 1 0.04 -0.02 -0.01 0.28 -0.20 -0.08 -0.14 0.10 0.06 14 1 -0.03 0.05 -0.04 -0.25 0.37 -0.27 0.16 -0.18 0.15 15 1 -0.00 -0.03 0.01 0.06 -0.26 -0.00 -0.19 0.07 0.00 16 8 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.11 0.02 -0.06 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.06 18 1 0.00 -0.00 0.00 0.00 0.00 0.02 0.04 -0.01 0.06 19 1 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.00 -0.03 0.10 20 1 0.01 -0.00 -0.01 0.03 0.00 -0.01 0.26 -0.02 -0.15 21 1 0.02 -0.00 -0.01 0.10 0.02 -0.07 0.36 -0.05 -0.21 22 1 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.48 0.04 0.27 23 8 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 24 1 0.00 0.02 -0.00 -0.00 0.07 -0.03 0.04 0.14 -0.03 25 1 0.02 -0.01 -0.02 -0.12 -0.02 0.05 -0.11 -0.16 -0.11 26 6 0.02 0.12 -0.01 -0.00 -0.05 0.02 -0.00 0.00 -0.01 27 6 -0.03 0.00 0.11 -0.01 -0.02 0.02 0.00 -0.00 -0.00 28 6 -0.10 -0.01 0.12 0.00 0.05 0.00 0.01 -0.00 -0.01 29 6 0.05 0.08 0.01 -0.00 -0.03 0.01 0.00 0.00 -0.00 30 6 -0.01 -0.12 -0.15 0.00 0.03 -0.03 0.00 -0.00 0.01 31 6 0.05 -0.10 -0.13 0.01 0.00 -0.01 -0.00 0.00 0.01 32 1 0.17 0.26 -0.17 0.01 0.00 -0.01 -0.00 -0.00 0.01 33 1 -0.05 0.57 -0.28 -0.07 -0.20 0.01 0.02 0.03 0.01 34 8 -0.03 -0.02 -0.05 -0.00 0.01 -0.00 0.00 -0.00 0.00 35 6 -0.03 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.02 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 38 1 -0.08 0.05 0.06 -0.01 -0.01 0.01 0.00 -0.00 -0.00 39 1 -0.07 0.35 -0.00 -0.08 -0.28 0.06 0.01 0.00 -0.01 40 1 0.08 0.04 0.10 0.05 0.20 -0.02 -0.00 -0.00 -0.00 41 1 0.22 -0.12 0.21 0.02 0.09 -0.00 -0.03 -0.09 -0.03 42 1 -0.01 -0.02 -0.02 0.11 -0.11 -0.17 0.01 0.06 0.08 46 47 48 A A A Frequencies -- 937.6899 946.8567 973.9698 Red. masses -- 1.9882 1.7010 1.5417 Frc consts -- 1.0300 0.8985 0.8617 IR Inten -- 23.6220 6.9250 6.6481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.07 0.02 0.01 -0.02 -0.02 -0.00 0.02 2 8 0.00 -0.05 -0.04 -0.02 0.03 0.03 -0.00 -0.00 0.00 3 6 0.02 0.10 0.06 -0.00 -0.11 -0.02 0.04 0.01 -0.01 4 8 -0.01 -0.06 -0.01 0.02 0.04 -0.01 -0.00 -0.02 -0.01 5 6 -0.01 0.04 -0.02 -0.00 -0.00 0.02 -0.01 0.03 0.01 6 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 7 6 -0.02 -0.11 -0.01 0.00 0.07 0.01 -0.01 0.07 -0.01 8 8 -0.05 0.03 -0.02 0.04 -0.03 0.01 0.05 -0.03 0.02 9 6 0.08 0.09 0.01 -0.05 -0.05 -0.02 -0.07 -0.04 -0.02 10 6 0.05 -0.04 -0.07 -0.02 0.01 0.02 0.02 -0.02 -0.02 11 8 -0.02 -0.02 0.01 0.01 0.01 -0.00 0.01 0.02 0.00 12 1 0.08 0.09 0.10 -0.03 -0.02 -0.04 0.05 0.06 0.04 13 1 -0.25 0.12 0.07 0.09 -0.03 -0.02 -0.08 0.07 0.02 14 1 0.21 -0.31 0.22 -0.07 0.11 -0.08 0.08 -0.06 0.07 15 1 -0.01 0.30 0.07 -0.03 -0.13 -0.04 -0.14 0.00 0.00 16 8 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 17 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 18 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.03 0.01 0.02 21 1 -0.00 -0.16 -0.01 -0.02 0.11 0.02 -0.05 0.15 0.03 22 1 0.04 0.01 0.00 -0.01 -0.01 -0.01 0.07 -0.03 -0.04 23 8 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 24 1 -0.02 -0.04 0.01 0.01 0.01 -0.00 0.00 0.01 -0.01 25 1 -0.01 0.11 -0.01 0.02 -0.05 -0.00 -0.01 0.08 0.02 26 6 0.01 0.01 0.01 0.01 0.05 -0.01 0.02 0.02 0.00 27 6 -0.02 -0.08 0.02 -0.03 -0.12 0.02 -0.00 0.01 0.00 28 6 0.00 0.07 -0.00 0.01 0.08 -0.02 -0.02 0.00 0.01 29 6 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 30 6 -0.00 0.00 -0.03 -0.00 -0.02 0.01 0.02 0.08 -0.03 31 6 0.01 -0.01 -0.02 0.00 0.01 0.00 -0.02 -0.11 0.02 32 1 0.01 0.03 -0.03 -0.01 -0.05 0.01 0.15 0.71 -0.18 33 1 -0.05 -0.05 -0.02 0.02 0.07 -0.01 -0.12 -0.52 0.09 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 -0.01 -0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 38 1 -0.01 -0.01 0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 39 1 -0.09 -0.36 0.07 -0.11 -0.46 0.07 -0.03 0.00 -0.00 40 1 0.11 0.50 -0.08 0.17 0.75 -0.13 -0.01 -0.02 0.01 41 1 0.04 0.07 0.05 -0.01 -0.09 -0.02 0.05 0.00 -0.01 42 1 -0.14 0.15 0.14 0.06 -0.06 -0.05 -0.02 0.02 0.03 49 50 51 A A A Frequencies -- 978.8876 1017.1499 1023.2030 Red. masses -- 2.2380 4.7274 4.7445 Frc consts -- 1.2635 2.8816 2.9266 IR Inten -- 41.3515 19.6518 211.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.07 -0.03 -0.01 -0.07 -0.02 -0.00 2 8 -0.02 0.02 0.01 -0.07 0.09 0.10 0.02 0.03 0.02 3 6 -0.06 -0.09 0.01 0.25 -0.02 -0.20 0.04 -0.01 -0.03 4 8 0.01 0.06 0.01 0.03 -0.07 -0.05 -0.02 -0.02 -0.00 5 6 0.01 -0.06 -0.01 -0.15 0.03 0.15 0.04 0.03 0.03 6 6 0.00 -0.00 0.02 -0.09 -0.02 0.01 0.09 -0.05 -0.14 7 6 0.04 -0.13 0.03 0.15 -0.07 -0.08 -0.02 -0.24 0.27 8 8 -0.09 0.05 -0.03 -0.03 0.04 -0.01 0.11 0.19 0.00 9 6 0.14 0.08 0.03 0.02 0.07 -0.00 -0.17 -0.06 -0.04 10 6 -0.03 0.04 0.05 0.04 -0.02 0.04 0.04 -0.03 0.03 11 8 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 12 1 -0.10 -0.15 -0.09 -0.06 -0.04 -0.06 -0.01 0.03 -0.01 13 1 0.19 -0.15 -0.05 0.12 -0.11 -0.00 0.07 -0.03 0.01 14 1 -0.19 0.12 -0.16 -0.05 -0.03 -0.06 0.01 0.02 -0.02 15 1 0.28 -0.04 -0.03 0.13 0.04 -0.04 -0.05 0.01 -0.05 16 8 -0.03 0.01 -0.01 0.03 -0.00 -0.03 -0.14 0.05 -0.01 17 6 0.01 -0.00 -0.02 -0.06 0.01 0.05 0.09 -0.01 -0.12 18 1 0.03 -0.00 -0.00 -0.04 0.01 0.09 0.10 -0.01 -0.05 19 1 0.00 -0.01 0.02 -0.06 -0.01 0.10 0.07 -0.03 -0.04 20 1 0.08 -0.02 -0.05 0.05 -0.02 -0.01 0.26 -0.04 -0.20 21 1 0.12 -0.28 -0.06 0.23 -0.15 -0.20 -0.22 0.12 0.43 22 1 -0.17 0.05 0.09 -0.18 -0.00 0.05 -0.01 0.07 -0.09 23 8 -0.00 0.02 0.00 -0.01 0.00 0.01 0.01 0.07 -0.01 24 1 -0.00 -0.01 0.03 0.02 0.19 -0.06 -0.09 -0.47 0.16 25 1 0.03 -0.18 -0.04 -0.20 -0.01 0.14 0.02 0.02 0.04 26 6 -0.01 0.04 -0.02 0.09 -0.03 0.03 0.02 -0.00 0.00 27 6 -0.00 -0.01 0.00 0.01 -0.01 -0.06 0.00 -0.00 -0.01 28 6 0.02 -0.00 -0.01 -0.14 0.05 0.10 -0.03 0.01 0.02 29 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 30 6 0.01 0.06 0.01 0.04 -0.04 -0.13 0.01 -0.01 -0.02 31 6 -0.02 -0.08 0.02 -0.05 0.04 0.07 -0.01 0.01 0.02 32 1 0.11 0.52 -0.12 -0.02 -0.04 0.16 -0.01 -0.02 0.03 33 1 -0.07 -0.34 0.09 0.24 -0.06 -0.14 0.06 -0.01 -0.03 34 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 0.02 -0.05 -0.00 -0.10 0.06 0.16 -0.02 0.01 0.03 40 1 0.02 0.08 -0.01 0.12 -0.06 -0.05 0.02 -0.01 -0.01 41 1 -0.09 -0.08 0.01 0.30 0.09 -0.16 0.05 -0.07 -0.04 42 1 0.07 -0.04 -0.06 -0.07 -0.22 -0.03 0.01 -0.13 -0.04 52 53 54 A A A Frequencies -- 1032.9614 1056.1111 1067.0089 Red. masses -- 2.8756 5.9163 5.1365 Frc consts -- 1.8078 3.8879 3.4455 IR Inten -- 12.5933 146.8548 111.2268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.00 -0.15 -0.13 -0.04 0.17 0.16 0.05 2 8 -0.01 0.02 0.03 0.02 0.12 0.11 -0.13 -0.11 -0.06 3 6 0.08 -0.00 -0.04 0.17 -0.03 -0.14 0.02 0.09 0.02 4 8 0.03 -0.03 -0.03 -0.09 0.00 0.07 0.04 -0.08 -0.07 5 6 -0.06 0.02 0.07 0.00 -0.06 -0.10 -0.09 0.06 0.15 6 6 -0.04 -0.01 -0.01 0.13 -0.05 -0.01 -0.00 0.09 -0.14 7 6 0.06 -0.05 -0.02 -0.09 0.20 0.09 0.06 0.14 0.11 8 8 0.01 0.04 0.01 -0.09 -0.16 -0.06 -0.08 -0.12 -0.01 9 6 -0.04 0.02 -0.01 0.19 0.06 0.10 0.05 0.09 -0.07 10 6 0.03 -0.02 0.02 -0.01 0.07 -0.06 -0.05 -0.10 0.06 11 8 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.06 0.04 0.00 12 1 -0.01 0.01 -0.01 -0.02 -0.03 -0.01 -0.02 -0.08 -0.06 13 1 0.05 -0.04 0.01 -0.17 0.11 0.00 0.22 -0.22 -0.04 14 1 0.00 -0.00 -0.01 0.07 -0.08 0.10 -0.21 -0.07 -0.16 15 1 0.01 0.02 -0.02 0.14 0.11 0.11 -0.01 -0.02 -0.08 16 8 0.02 0.00 -0.02 -0.13 -0.00 0.12 -0.14 0.01 0.08 17 6 -0.03 0.01 0.02 0.16 -0.03 -0.14 0.11 -0.02 -0.13 18 1 -0.02 0.01 0.04 0.11 -0.03 -0.13 0.08 -0.02 -0.01 19 1 -0.02 -0.01 0.04 0.08 0.02 -0.09 0.03 -0.01 0.04 20 1 0.03 -0.01 -0.01 0.02 0.03 -0.06 0.21 -0.00 -0.16 21 1 0.06 -0.02 -0.05 -0.03 -0.01 0.15 0.11 -0.02 0.18 22 1 -0.06 0.00 0.01 0.20 -0.06 -0.04 0.00 0.09 -0.12 23 8 -0.00 0.00 0.01 0.01 0.06 -0.03 0.02 -0.10 0.02 24 1 0.00 0.06 -0.02 -0.04 -0.24 0.07 -0.01 -0.20 0.03 25 1 -0.06 0.01 0.07 -0.09 0.07 -0.04 -0.18 -0.17 0.14 26 6 -0.01 0.00 0.00 0.04 -0.01 -0.00 0.01 -0.02 0.03 27 6 -0.06 0.04 0.17 -0.02 0.02 0.07 0.01 0.00 0.00 28 6 0.08 -0.04 -0.15 -0.04 0.00 -0.03 0.00 -0.00 -0.00 29 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 0.00 0.00 30 6 -0.06 0.04 0.15 -0.01 0.00 0.02 -0.01 -0.00 -0.02 31 6 0.11 -0.04 -0.15 0.02 -0.01 -0.02 0.03 -0.00 -0.02 32 1 -0.06 -0.10 -0.39 -0.04 -0.03 -0.12 0.03 -0.03 -0.00 33 1 -0.42 0.14 0.17 -0.04 0.02 0.02 -0.06 0.01 -0.02 34 8 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.03 0.01 0.02 35 6 0.03 -0.01 -0.00 0.02 -0.01 -0.00 0.03 -0.01 -0.02 36 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.01 -0.01 37 1 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 0.03 -0.01 -0.01 38 1 0.05 -0.02 -0.03 0.04 -0.01 -0.02 0.01 -0.00 -0.00 39 1 -0.11 -0.05 -0.44 -0.14 0.00 -0.17 0.02 0.00 0.02 40 1 -0.34 0.10 0.18 -0.09 0.03 0.07 -0.03 -0.02 0.01 41 1 0.16 0.04 -0.01 0.18 -0.26 -0.20 0.03 0.40 0.11 42 1 -0.01 -0.09 -0.03 -0.26 0.06 0.05 0.16 0.00 0.02 55 56 57 A A A Frequencies -- 1078.2470 1083.9100 1096.1853 Red. masses -- 6.2387 5.3062 5.0474 Frc consts -- 4.2735 3.6730 3.5734 IR Inten -- 63.5120 45.4404 193.4564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.13 0.11 -0.08 0.17 -0.08 0.06 2 8 0.02 -0.00 -0.01 0.12 0.00 -0.03 -0.12 -0.03 0.00 3 6 0.02 0.00 0.03 -0.11 -0.01 0.06 0.06 0.02 -0.02 4 8 0.02 -0.01 -0.03 0.10 0.01 -0.08 -0.07 -0.03 0.04 5 6 -0.03 -0.02 0.05 -0.05 -0.13 0.15 0.05 0.16 -0.08 6 6 -0.00 -0.02 -0.01 -0.02 -0.09 -0.01 -0.02 0.15 -0.05 7 6 0.01 0.04 0.01 0.02 0.07 -0.00 -0.00 -0.02 0.01 8 8 -0.01 -0.03 -0.00 -0.00 -0.10 0.00 0.00 0.01 0.01 9 6 -0.00 0.04 0.00 -0.08 0.15 0.01 0.06 -0.12 0.01 10 6 0.03 -0.01 0.01 0.29 0.06 0.09 0.18 0.28 0.03 11 8 -0.02 -0.01 -0.01 -0.19 -0.14 -0.07 -0.20 -0.15 -0.06 12 1 0.02 0.04 0.03 0.14 0.32 0.22 -0.05 0.04 0.08 13 1 0.03 -0.04 0.01 0.13 -0.06 0.10 0.08 0.35 0.06 14 1 0.04 0.01 0.01 0.37 0.30 0.11 0.24 0.43 0.07 15 1 0.00 0.03 -0.00 0.02 0.01 -0.05 -0.02 -0.35 0.01 16 8 -0.02 0.00 0.02 -0.03 0.00 0.03 -0.01 0.00 0.01 17 6 0.02 -0.00 -0.02 0.03 -0.00 -0.03 0.01 -0.00 -0.01 18 1 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.01 19 1 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 20 1 0.03 0.00 -0.02 0.03 -0.00 -0.03 0.03 -0.01 -0.02 21 1 0.02 0.01 0.02 -0.01 0.09 0.04 0.04 -0.11 -0.00 22 1 0.04 0.00 -0.02 0.14 -0.02 -0.05 -0.15 0.07 -0.01 23 8 0.00 0.01 -0.00 0.00 0.07 -0.01 0.01 -0.12 0.03 24 1 -0.00 -0.01 0.00 -0.01 0.07 -0.01 0.02 -0.06 0.00 25 1 -0.04 -0.05 0.04 0.01 -0.25 0.10 -0.02 0.20 -0.05 26 6 -0.01 0.00 -0.01 -0.03 0.01 -0.01 0.01 -0.01 0.01 27 6 -0.03 -0.01 -0.09 0.01 -0.01 -0.02 -0.00 0.00 0.01 28 6 0.02 -0.01 -0.03 0.02 -0.00 0.02 -0.01 0.00 -0.01 29 6 0.22 -0.03 0.09 -0.04 0.01 -0.01 0.02 -0.00 0.01 30 6 -0.02 0.01 0.06 0.01 -0.00 -0.02 -0.00 0.00 0.00 31 6 -0.14 0.04 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 32 1 -0.26 0.01 -0.15 0.06 0.03 0.08 -0.02 0.00 -0.03 33 1 -0.33 0.10 0.09 0.10 -0.03 -0.02 -0.05 0.01 0.00 34 8 0.30 -0.10 -0.20 -0.04 0.01 0.03 0.01 -0.00 -0.01 35 6 -0.34 0.11 0.20 0.04 -0.01 -0.03 -0.01 0.00 0.01 36 1 -0.25 0.10 0.14 0.05 -0.02 -0.02 -0.02 0.01 0.01 37 1 -0.26 0.06 0.15 0.05 -0.01 -0.02 -0.02 0.00 0.01 38 1 -0.25 0.08 0.12 0.02 -0.01 -0.01 -0.01 0.00 0.00 39 1 -0.09 -0.01 -0.21 0.10 0.00 0.13 -0.04 0.00 -0.06 40 1 -0.09 0.01 -0.09 0.04 0.00 -0.02 -0.01 -0.00 0.01 41 1 0.05 0.05 0.05 -0.07 0.07 0.08 0.02 0.04 -0.02 42 1 -0.01 0.01 -0.02 -0.03 0.12 -0.12 0.13 -0.19 0.06 58 59 60 A A A Frequencies -- 1126.1097 1132.6410 1143.7191 Red. masses -- 4.6699 3.0074 1.6719 Frc consts -- 3.4891 2.2732 1.2886 IR Inten -- 56.4857 87.9407 21.4596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.06 -0.08 -0.01 -0.13 -0.09 0.06 0.08 -0.07 2 8 0.02 -0.00 0.05 0.09 0.04 0.00 -0.04 -0.02 -0.00 3 6 0.03 -0.01 -0.02 -0.08 -0.03 0.05 0.01 0.01 -0.00 4 8 -0.07 0.01 0.05 0.07 -0.00 -0.07 -0.01 0.01 0.00 5 6 0.31 -0.03 0.03 -0.07 0.09 0.11 -0.00 -0.07 0.04 6 6 -0.14 0.21 -0.15 -0.06 0.03 -0.08 0.00 0.01 0.01 7 6 0.01 0.01 0.08 0.08 0.02 0.04 0.00 -0.02 -0.02 8 8 -0.01 -0.08 -0.03 -0.03 0.02 -0.03 0.01 0.04 0.00 9 6 -0.01 0.11 0.04 0.05 -0.08 0.15 -0.01 -0.05 0.06 10 6 0.02 -0.07 -0.00 -0.08 0.04 -0.13 -0.03 0.00 -0.08 11 8 0.01 0.01 0.00 0.03 0.01 0.04 0.01 -0.00 0.02 12 1 0.07 0.10 0.05 0.11 0.13 0.09 0.15 0.19 0.12 13 1 -0.04 -0.16 0.01 -0.45 -0.01 -0.01 -0.31 -0.07 -0.00 14 1 0.06 -0.05 0.03 0.19 0.13 0.18 0.20 0.21 0.13 15 1 0.15 0.24 -0.00 0.02 -0.07 0.16 -0.02 -0.11 0.05 16 8 0.04 -0.01 -0.09 -0.02 -0.00 0.01 -0.01 0.00 0.03 17 6 -0.08 0.02 0.03 -0.01 -0.00 -0.03 0.02 -0.01 -0.01 18 1 -0.06 0.02 0.12 0.03 0.01 0.05 0.02 -0.00 -0.03 19 1 -0.07 -0.02 0.11 -0.05 -0.01 0.10 0.01 0.01 -0.02 20 1 0.13 -0.03 -0.08 0.16 -0.01 -0.10 -0.02 0.01 0.01 21 1 -0.04 0.01 0.22 0.12 -0.08 0.06 0.03 -0.05 -0.06 22 1 -0.30 0.24 -0.09 -0.09 0.04 -0.06 0.03 0.04 0.01 23 8 0.02 -0.16 0.06 0.01 -0.04 0.01 0.00 0.00 0.00 24 1 0.07 0.15 -0.06 0.00 -0.03 -0.00 0.01 0.04 -0.01 25 1 0.30 -0.14 0.02 -0.09 0.34 0.15 -0.04 -0.20 0.03 26 6 0.01 -0.00 -0.01 -0.06 0.02 -0.01 0.04 -0.01 -0.02 27 6 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.03 0.00 0.05 28 6 -0.01 0.00 -0.00 0.05 -0.01 0.00 -0.06 0.01 0.00 29 6 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.03 30 6 0.00 0.00 0.01 -0.01 0.00 -0.00 0.03 -0.00 0.04 31 6 -0.01 0.00 0.00 0.01 -0.00 0.01 -0.04 0.01 -0.02 32 1 -0.04 -0.01 -0.04 0.14 0.02 0.19 -0.27 -0.03 -0.35 33 1 0.04 -0.01 0.01 -0.10 0.02 -0.00 0.42 -0.09 0.02 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 -0.01 0.01 0.00 0.02 36 1 -0.01 0.00 -0.00 0.03 -0.01 0.00 -0.05 0.02 -0.01 37 1 -0.01 0.00 0.00 0.03 -0.00 0.00 -0.05 -0.00 -0.01 38 1 0.01 -0.00 -0.01 -0.03 0.01 0.02 0.07 -0.02 -0.04 39 1 -0.06 0.00 -0.06 0.16 -0.01 0.16 -0.22 0.01 -0.23 40 1 0.04 -0.01 0.01 -0.06 0.02 -0.04 0.25 -0.05 0.06 41 1 -0.01 -0.29 -0.09 -0.07 0.10 0.09 -0.03 0.06 0.01 42 1 -0.18 -0.03 -0.08 0.00 -0.27 -0.10 0.06 0.14 -0.07 61 62 63 A A A Frequencies -- 1149.0789 1161.7077 1176.0943 Red. masses -- 1.7514 4.1030 2.7781 Frc consts -- 1.3625 3.2624 2.2640 IR Inten -- 85.7713 108.8734 152.4866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.05 -0.09 -0.05 0.01 -0.12 0.00 0.03 2 8 0.06 0.01 -0.02 0.06 0.01 0.00 0.07 0.02 -0.01 3 6 -0.06 -0.01 0.06 -0.03 -0.02 0.03 -0.02 0.00 -0.00 4 8 0.03 -0.01 -0.03 0.02 0.01 -0.01 0.05 -0.00 -0.03 5 6 -0.03 0.09 -0.01 0.06 0.06 -0.01 -0.16 -0.06 0.00 6 6 0.00 -0.01 -0.01 -0.09 0.10 -0.03 0.11 0.23 0.04 7 6 0.01 0.03 0.04 -0.01 -0.07 -0.22 -0.07 -0.01 0.06 8 8 -0.01 -0.03 -0.01 0.05 0.07 0.02 0.04 0.01 -0.01 9 6 0.02 0.03 -0.03 -0.07 0.03 -0.03 0.02 -0.07 -0.04 10 6 0.01 0.00 0.05 0.01 -0.04 0.04 -0.02 0.03 -0.01 11 8 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 12 1 -0.11 -0.15 -0.09 -0.04 -0.06 -0.04 -0.04 -0.06 -0.03 13 1 0.20 0.06 -0.00 0.14 -0.01 0.00 0.02 0.12 -0.01 14 1 -0.14 -0.16 -0.08 -0.09 -0.14 -0.05 -0.05 -0.06 -0.02 15 1 0.01 0.08 -0.01 -0.02 0.12 -0.03 0.21 -0.14 -0.11 16 8 0.02 -0.00 -0.04 -0.11 0.02 0.25 0.02 0.01 -0.05 17 6 -0.03 0.01 0.01 0.19 -0.05 -0.08 -0.00 -0.01 0.04 18 1 -0.02 0.01 0.05 0.13 -0.04 -0.22 0.05 0.01 -0.15 19 1 -0.03 -0.01 0.04 0.12 0.06 -0.17 0.02 0.04 -0.11 20 1 0.07 -0.01 -0.04 -0.27 0.06 0.15 -0.16 0.04 0.12 21 1 -0.01 0.04 0.09 0.09 -0.14 -0.45 0.04 -0.13 -0.15 22 1 -0.01 -0.03 -0.02 -0.08 -0.01 -0.05 0.16 0.39 0.07 23 8 0.00 -0.00 -0.00 -0.01 -0.08 0.03 0.02 -0.11 0.02 24 1 -0.01 -0.09 0.02 0.06 0.35 -0.12 0.00 -0.23 0.06 25 1 0.00 0.25 -0.00 0.04 0.03 -0.01 -0.29 -0.48 -0.04 26 6 0.00 -0.00 -0.04 -0.02 0.01 -0.02 0.01 0.00 0.01 27 6 0.03 0.00 0.05 0.00 -0.00 0.00 -0.01 0.00 0.00 28 6 -0.05 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 29 6 -0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 0.00 -0.00 30 6 0.04 -0.00 0.05 0.01 0.00 0.02 0.00 -0.00 -0.01 31 6 -0.05 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.27 -0.02 -0.33 -0.02 0.00 -0.02 -0.01 0.00 -0.03 33 1 0.52 -0.10 0.03 0.10 -0.02 0.01 0.02 -0.01 -0.01 34 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 35 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 -0.04 0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 37 1 -0.04 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 38 1 0.07 -0.02 -0.05 0.01 -0.00 -0.01 -0.00 0.00 -0.00 39 1 -0.18 0.01 -0.20 -0.02 -0.00 -0.03 0.04 0.00 0.07 40 1 0.31 -0.05 0.04 0.10 -0.02 0.00 -0.08 0.02 0.00 41 1 -0.10 0.07 0.07 -0.05 -0.09 0.01 0.04 0.06 0.01 42 1 -0.02 -0.18 0.04 -0.04 -0.22 -0.02 -0.15 0.14 0.07 64 65 66 A A A Frequencies -- 1184.9296 1187.0423 1188.7831 Red. masses -- 1.2704 1.5915 1.4618 Frc consts -- 1.0510 1.3212 1.2171 IR Inten -- 0.7253 12.2465 4.5926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.06 0.06 0.04 0.05 -0.04 -0.03 2 8 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.02 0.01 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 -0.00 -0.01 -0.01 0.00 0.01 5 6 0.00 -0.00 -0.00 0.04 -0.03 0.05 -0.02 0.02 -0.04 6 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.02 0.03 0.02 0.02 7 6 0.00 0.00 0.00 0.04 0.00 -0.01 -0.03 0.00 0.01 8 8 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.00 9 6 -0.00 0.00 -0.00 0.06 -0.09 -0.05 -0.04 0.07 0.03 10 6 0.00 -0.00 0.00 -0.02 0.06 -0.02 0.02 -0.04 0.02 11 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 0.00 -0.09 -0.13 -0.07 0.07 0.09 0.05 13 1 0.00 -0.00 0.00 0.05 0.25 -0.01 -0.02 -0.17 0.01 14 1 0.00 0.00 0.00 -0.09 -0.14 -0.03 0.06 0.11 0.02 15 1 -0.00 -0.00 0.00 0.07 -0.27 -0.08 -0.05 0.22 0.06 16 8 0.00 -0.00 -0.00 0.01 0.04 0.03 0.02 0.06 -0.02 17 6 -0.00 0.00 -0.00 -0.04 -0.08 -0.04 -0.03 -0.12 0.01 18 1 -0.00 -0.00 0.00 0.38 0.05 -0.15 0.49 0.06 -0.39 19 1 0.00 -0.00 0.00 -0.34 0.16 0.36 -0.37 0.25 0.25 20 1 0.00 -0.00 -0.00 0.18 0.15 -0.05 -0.07 0.23 0.15 21 1 -0.00 0.00 0.00 0.03 -0.02 0.10 -0.01 -0.02 -0.03 22 1 0.00 -0.00 -0.00 0.08 -0.05 -0.07 -0.03 0.00 0.03 23 8 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 24 1 -0.00 0.00 -0.00 0.02 0.18 -0.06 -0.01 -0.10 0.03 25 1 0.00 0.00 0.00 0.10 0.04 0.05 -0.04 -0.00 -0.04 26 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -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 -0.02 -0.01 -0.03 0.01 0.01 0.02 33 1 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 34 8 0.01 0.06 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.03 -0.13 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.56 -0.01 -0.38 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.48 0.35 0.31 -0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.06 0.26 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 41 1 0.00 0.00 0.00 0.02 -0.02 -0.00 -0.01 0.01 -0.00 42 1 0.00 0.00 0.00 -0.21 0.33 0.15 0.16 -0.23 -0.10 67 68 69 A A A Frequencies -- 1207.2673 1216.7152 1218.2110 Red. masses -- 1.1823 1.5024 1.4032 Frc consts -- 1.0153 1.3104 1.2270 IR Inten -- 49.9674 8.4297 9.7558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.05 -0.04 -0.05 0.01 -0.01 -0.01 2 8 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 3 6 0.02 -0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.00 0.02 0.01 -0.00 0.00 0.00 5 6 -0.02 -0.01 0.00 -0.05 -0.05 -0.04 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.07 0.03 0.00 0.01 0.01 7 6 -0.00 -0.00 0.01 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 8 8 0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.03 0.02 0.03 -0.01 0.01 0.00 10 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 -0.00 0.00 11 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 12 1 -0.02 -0.02 -0.01 -0.05 -0.06 -0.04 -0.00 -0.00 -0.00 13 1 0.02 0.04 0.00 0.09 0.08 0.02 0.01 -0.00 0.00 14 1 -0.01 -0.03 -0.00 -0.03 -0.12 -0.01 -0.00 -0.00 -0.00 15 1 -0.02 0.02 0.01 -0.19 0.22 0.12 -0.02 0.03 0.01 16 8 0.00 -0.00 -0.00 0.03 -0.02 0.05 0.01 -0.00 0.01 17 6 -0.01 0.00 -0.00 -0.05 0.03 -0.08 -0.01 0.01 -0.02 18 1 -0.00 0.00 0.02 -0.02 0.01 0.26 -0.00 0.00 0.06 19 1 -0.01 -0.01 0.02 -0.10 -0.07 0.27 -0.02 -0.02 0.06 20 1 0.03 -0.01 -0.02 0.38 -0.06 -0.28 0.08 -0.01 -0.06 21 1 -0.00 -0.01 0.02 -0.03 -0.08 0.14 -0.01 -0.01 0.03 22 1 0.07 0.02 -0.01 0.50 0.02 -0.13 0.09 -0.00 -0.03 23 8 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.00 -0.01 0.00 24 1 0.00 0.02 -0.01 0.03 0.25 -0.09 0.01 0.05 -0.02 25 1 -0.04 -0.02 0.01 -0.07 0.02 -0.03 -0.00 0.00 -0.01 26 6 -0.04 0.00 -0.03 -0.01 0.00 -0.01 0.02 -0.00 0.00 27 6 0.05 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.02 28 6 -0.03 -0.00 -0.04 0.01 -0.00 0.00 -0.01 0.01 0.03 29 6 0.02 -0.01 -0.00 0.01 0.00 0.01 -0.05 0.00 -0.06 30 6 -0.03 0.01 0.02 0.01 -0.00 0.00 -0.03 0.00 -0.01 31 6 0.00 0.01 0.05 -0.01 0.00 -0.01 0.03 -0.01 0.00 32 1 0.22 0.04 0.38 -0.03 0.00 -0.04 0.05 -0.00 0.03 33 1 -0.36 0.08 0.04 0.07 -0.02 0.00 -0.03 0.00 -0.01 34 8 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.06 35 6 0.03 -0.00 0.01 -0.01 -0.00 -0.03 0.05 0.01 0.13 36 1 -0.07 0.02 -0.02 0.08 -0.03 0.02 -0.37 0.15 -0.09 37 1 -0.08 0.00 -0.02 0.09 0.00 0.01 -0.40 -0.01 -0.06 38 1 0.08 -0.02 -0.04 -0.12 0.04 0.08 0.56 -0.20 -0.39 39 1 -0.28 -0.01 -0.41 0.03 -0.00 0.02 0.13 0.01 0.24 40 1 0.60 -0.14 -0.02 -0.06 0.01 -0.00 -0.08 0.02 0.03 41 1 0.05 -0.02 0.02 0.01 -0.04 -0.02 -0.04 0.01 -0.01 42 1 -0.02 0.04 0.01 0.08 0.08 -0.05 0.02 -0.00 -0.01 70 71 72 A A A Frequencies -- 1225.8901 1243.4843 1260.6649 Red. masses -- 1.4239 2.2721 1.3689 Frc consts -- 1.2607 2.0699 1.2818 IR Inten -- 19.6623 36.4871 35.9349 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.10 0.01 -0.01 -0.03 0.01 -0.02 0.03 2 8 -0.02 0.00 0.01 0.03 0.01 -0.02 -0.00 0.01 -0.00 3 6 0.01 -0.00 0.00 -0.12 -0.02 -0.04 -0.01 -0.00 -0.00 4 8 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 5 6 0.01 -0.06 0.05 0.00 -0.00 0.00 -0.01 -0.01 -0.02 6 6 -0.02 -0.00 -0.03 -0.01 0.00 -0.01 -0.02 0.00 -0.03 7 6 0.02 0.00 0.02 0.00 0.00 -0.00 0.06 -0.02 0.08 8 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 9 6 -0.01 -0.02 0.07 -0.01 -0.00 0.03 0.01 0.00 -0.02 10 6 0.04 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 11 8 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.16 -0.21 -0.13 -0.03 -0.05 -0.03 0.03 0.04 0.02 13 1 0.18 0.41 0.03 0.04 0.09 0.01 -0.03 -0.10 -0.01 14 1 -0.10 -0.39 -0.01 -0.02 -0.10 -0.00 0.02 0.12 -0.00 15 1 -0.34 0.22 0.22 -0.07 0.07 0.06 0.08 0.03 -0.04 16 8 -0.02 0.01 -0.04 -0.00 -0.00 0.01 -0.05 0.02 -0.06 17 6 0.03 -0.01 0.05 0.00 -0.00 -0.00 0.04 -0.01 0.06 18 1 0.00 -0.01 -0.15 -0.00 -0.00 0.00 -0.00 -0.01 -0.21 19 1 0.06 0.04 -0.16 -0.00 0.00 0.00 0.10 0.04 -0.24 20 1 -0.21 0.03 0.15 0.00 0.00 -0.00 -0.23 0.02 0.17 21 1 0.05 -0.01 -0.08 0.01 -0.00 -0.01 0.06 -0.05 0.12 22 1 -0.12 0.13 0.03 -0.02 0.02 0.00 0.53 -0.18 -0.23 23 8 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.03 -0.02 0.02 24 1 -0.01 -0.08 0.03 -0.00 -0.02 0.01 0.06 0.54 -0.18 25 1 -0.08 0.17 0.12 0.04 0.06 -0.00 0.01 0.14 -0.01 26 6 -0.03 0.00 -0.01 0.25 -0.04 0.09 0.01 -0.00 0.00 27 6 -0.01 0.00 -0.00 0.04 -0.00 0.03 0.00 0.00 0.00 28 6 0.01 -0.00 0.00 -0.09 0.02 0.02 -0.00 0.00 0.00 29 6 -0.01 0.00 -0.00 0.03 -0.01 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 0.01 -0.04 -0.01 -0.07 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 -0.01 0.03 0.00 0.06 0.00 0.00 0.00 32 1 -0.00 -0.00 -0.01 -0.05 -0.01 -0.07 -0.01 -0.00 -0.01 33 1 0.07 -0.01 0.01 -0.40 0.08 -0.06 -0.01 0.00 -0.00 34 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 35 6 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 36 1 -0.02 0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 37 1 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.03 -0.01 -0.02 -0.05 0.02 0.05 -0.00 0.00 0.00 39 1 0.05 -0.00 0.06 -0.29 0.02 -0.28 -0.01 0.00 -0.01 40 1 -0.01 0.00 -0.00 -0.27 0.07 0.05 -0.02 0.00 0.00 41 1 0.03 -0.00 0.01 -0.59 0.23 -0.05 -0.02 -0.03 -0.01 42 1 -0.01 0.26 -0.04 0.01 -0.05 -0.04 0.02 0.07 0.03 73 74 75 A A A Frequencies -- 1282.9498 1300.2812 1317.4737 Red. masses -- 1.3125 4.9692 1.2207 Frc consts -- 1.2728 4.9501 1.2483 IR Inten -- 5.9822 335.5076 2.4212 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.04 -0.01 -0.01 0.00 0.01 0.00 0.03 2 8 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 3 6 -0.02 0.01 -0.01 0.06 -0.01 0.04 -0.01 0.00 -0.00 4 8 0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.01 5 6 -0.02 -0.08 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 6 6 -0.04 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.01 -0.00 7 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 8 8 0.01 0.01 0.01 0.00 0.00 0.01 -0.02 0.01 -0.04 9 6 0.02 0.02 -0.07 0.01 0.01 -0.02 -0.04 -0.10 0.03 10 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.01 -0.03 0.02 11 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 12 1 0.08 0.10 0.06 0.01 0.02 0.00 0.03 0.04 0.03 13 1 -0.04 -0.27 -0.01 -0.02 -0.07 -0.00 0.13 0.27 0.03 14 1 0.03 0.29 -0.02 0.01 0.06 -0.00 0.03 0.19 -0.01 15 1 -0.10 0.03 -0.04 -0.08 -0.05 -0.00 0.65 0.59 -0.08 16 8 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 18 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.03 19 1 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.01 0.02 20 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.02 21 1 0.02 -0.02 -0.08 -0.01 0.01 0.01 0.02 0.00 -0.05 22 1 -0.03 0.37 0.04 -0.02 0.05 0.02 -0.07 -0.03 0.02 23 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 24 1 -0.02 -0.21 0.07 -0.01 -0.04 0.01 0.00 0.00 -0.00 25 1 -0.00 0.56 0.11 -0.05 0.05 0.03 -0.06 0.06 0.04 26 6 0.01 -0.00 0.01 -0.02 -0.02 -0.13 -0.00 0.00 0.01 27 6 0.01 -0.00 0.00 -0.13 0.01 -0.09 -0.00 -0.00 -0.01 28 6 -0.01 0.00 -0.00 0.12 0.00 0.15 0.00 0.00 0.00 29 6 -0.01 0.00 -0.00 0.36 -0.07 0.07 0.01 -0.00 0.00 30 6 -0.00 -0.00 -0.01 0.02 0.00 0.05 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.06 0.03 0.09 -0.00 0.00 0.00 32 1 -0.01 -0.01 -0.01 -0.33 0.00 -0.28 -0.03 -0.00 -0.04 33 1 -0.02 0.01 -0.01 -0.11 0.04 0.07 -0.03 0.01 0.00 34 8 0.01 -0.00 0.00 -0.25 0.04 -0.08 -0.01 0.00 -0.00 35 6 -0.00 0.00 0.00 0.14 -0.04 -0.03 0.01 -0.00 -0.00 36 1 0.01 -0.00 0.00 -0.30 0.05 -0.06 -0.01 0.00 -0.00 37 1 0.01 -0.00 0.00 -0.29 0.06 -0.06 -0.01 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.05 -0.00 0.04 0.00 -0.00 0.00 39 1 -0.01 0.00 -0.01 -0.08 -0.01 -0.15 0.00 0.00 0.00 40 1 0.01 -0.00 0.00 -0.38 0.07 -0.10 0.01 -0.00 -0.01 41 1 0.04 -0.18 -0.05 -0.14 0.10 0.04 0.05 -0.02 -0.00 42 1 0.04 0.46 0.10 -0.11 0.05 0.05 0.15 0.13 -0.01 76 77 78 A A A Frequencies -- 1330.8416 1343.9555 1345.5764 Red. masses -- 1.4120 1.2845 1.2675 Frc consts -- 1.4735 1.3669 1.3521 IR Inten -- 14.4319 10.3906 17.2748 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.02 0.03 -0.00 -0.01 -0.01 2 8 0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.01 -0.01 3 6 0.07 -0.04 0.03 0.01 0.01 0.01 0.01 -0.05 -0.03 4 8 -0.02 0.00 0.01 0.01 0.00 0.01 -0.03 -0.01 0.05 5 6 0.02 -0.01 0.00 -0.04 -0.01 -0.03 -0.01 -0.02 -0.03 6 6 0.00 0.00 -0.00 -0.05 -0.01 0.01 -0.04 -0.01 0.00 7 6 -0.01 0.00 0.00 0.06 -0.02 -0.03 0.03 -0.01 -0.01 8 8 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 9 6 0.01 -0.02 -0.03 -0.03 0.02 0.05 -0.00 -0.00 0.00 10 6 -0.01 -0.02 0.02 0.02 0.02 -0.03 0.00 -0.00 0.00 11 8 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 12 1 0.03 0.05 0.02 -0.06 -0.08 -0.05 -0.01 -0.01 -0.01 13 1 0.03 -0.00 0.01 -0.06 0.02 -0.00 -0.00 0.00 0.00 14 1 0.02 0.18 -0.02 -0.01 -0.22 0.03 0.01 0.03 0.00 15 1 -0.04 0.15 0.01 0.27 -0.15 -0.07 0.04 0.04 -0.01 16 8 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 18 1 -0.00 0.00 0.01 0.01 -0.00 -0.02 0.00 -0.00 -0.01 19 1 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 20 1 0.01 -0.00 -0.01 -0.03 0.01 0.03 -0.02 0.00 0.01 21 1 0.02 -0.06 -0.02 -0.11 0.31 0.06 -0.03 0.11 0.01 22 1 -0.04 -0.03 0.01 0.22 0.39 -0.01 0.16 0.27 -0.01 23 8 -0.00 0.00 0.00 0.02 -0.00 0.01 0.01 -0.00 0.00 24 1 0.00 0.02 -0.00 -0.02 -0.15 0.05 -0.01 -0.10 0.03 25 1 -0.03 0.01 0.02 0.32 0.02 -0.13 0.32 0.01 -0.12 26 6 0.02 -0.02 -0.12 0.01 -0.01 -0.04 -0.02 0.02 0.01 27 6 -0.01 0.01 0.03 0.02 -0.00 -0.00 -0.04 0.01 0.01 28 6 0.02 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 29 6 -0.04 0.01 0.01 -0.01 0.01 0.04 0.02 -0.02 -0.07 30 6 -0.05 0.02 0.02 -0.02 0.00 0.00 0.01 -0.00 0.01 31 6 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 0.02 0.00 0.03 32 1 0.27 0.03 0.41 0.13 0.01 0.20 -0.12 -0.01 -0.18 33 1 0.34 -0.08 0.01 0.20 -0.05 -0.01 -0.21 0.05 0.02 34 8 0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 35 6 -0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 36 1 0.02 -0.00 0.01 -0.03 0.01 -0.01 0.04 -0.02 0.01 37 1 0.02 -0.00 0.01 -0.03 -0.00 -0.01 0.05 0.00 0.01 38 1 -0.02 0.01 0.01 0.01 -0.00 0.01 -0.02 0.00 -0.00 39 1 -0.11 -0.01 -0.17 -0.11 -0.01 -0.17 0.14 0.01 0.21 40 1 -0.29 0.08 0.04 -0.22 0.05 0.00 0.27 -0.05 -0.00 41 1 -0.26 0.45 0.12 0.02 -0.10 -0.02 0.11 0.67 0.18 42 1 -0.30 0.07 0.12 0.33 -0.06 -0.13 -0.09 -0.02 0.02 79 80 81 A A A Frequencies -- 1359.8614 1369.3840 1374.9283 Red. masses -- 3.2647 1.3297 1.2649 Frc consts -- 3.5569 1.4692 1.4089 IR Inten -- 16.5774 12.2356 9.7487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.03 0.00 0.04 0.00 -0.04 -0.00 2 8 0.03 0.01 0.01 -0.01 0.00 -0.02 -0.00 0.01 -0.01 3 6 -0.06 -0.03 -0.06 0.00 -0.03 -0.01 -0.00 -0.03 -0.01 4 8 -0.02 -0.01 0.04 -0.02 -0.00 0.01 -0.01 0.00 -0.01 5 6 -0.00 -0.01 -0.01 0.02 -0.05 0.00 0.04 0.01 0.00 6 6 -0.02 -0.00 -0.01 0.03 -0.00 -0.03 0.06 0.02 0.01 7 6 -0.01 0.01 0.01 -0.07 0.04 0.04 0.03 -0.06 -0.03 8 8 0.01 0.01 0.00 0.04 0.00 -0.00 -0.03 -0.02 -0.01 9 6 0.02 -0.01 -0.02 -0.06 0.03 0.02 0.00 0.01 -0.00 10 6 -0.01 -0.02 0.02 0.04 0.05 -0.03 0.02 0.03 -0.01 11 8 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.00 0.01 12 1 0.04 0.05 0.03 -0.10 -0.13 -0.08 -0.09 -0.10 -0.06 13 1 0.05 0.04 0.01 -0.13 -0.24 -0.02 -0.10 -0.23 -0.02 14 1 0.01 0.13 -0.01 -0.01 -0.30 0.03 0.01 -0.05 0.01 15 1 -0.16 0.10 0.06 0.19 -0.18 -0.09 0.06 0.03 -0.01 16 8 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.01 17 6 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 18 1 -0.01 -0.00 0.00 -0.00 0.00 0.03 0.03 0.00 -0.01 19 1 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 20 1 0.00 -0.00 -0.00 0.03 -0.00 -0.03 0.01 0.00 -0.00 21 1 0.09 -0.19 -0.06 0.17 -0.41 -0.16 -0.29 0.61 0.12 22 1 0.04 -0.00 -0.03 -0.14 -0.17 -0.01 -0.17 -0.04 0.08 23 8 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.01 0.01 24 1 -0.00 -0.04 0.01 0.02 0.12 -0.04 0.02 0.20 -0.06 25 1 0.22 -0.02 -0.08 -0.06 0.25 0.08 -0.44 -0.05 0.14 26 6 -0.06 0.06 0.17 0.00 0.01 -0.01 -0.01 0.01 0.02 27 6 0.14 -0.04 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 28 6 -0.02 -0.01 -0.09 0.00 -0.00 0.00 -0.01 -0.00 -0.02 29 6 -0.03 0.05 0.25 0.00 -0.00 0.00 -0.01 0.01 0.03 30 6 0.12 -0.04 -0.04 -0.01 0.00 0.00 0.02 -0.01 -0.00 31 6 -0.07 -0.01 -0.12 -0.00 0.00 0.00 -0.01 -0.00 -0.01 32 1 0.02 0.01 0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 33 1 0.12 -0.03 -0.04 0.02 -0.01 0.00 -0.02 0.00 -0.00 34 8 -0.07 0.00 -0.06 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 35 6 0.06 -0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 -0.15 0.05 -0.05 -0.00 0.00 -0.00 -0.01 0.00 -0.00 37 1 -0.16 0.00 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 38 1 0.11 -0.03 -0.04 -0.00 0.00 0.00 0.01 -0.00 -0.01 39 1 -0.12 -0.02 -0.25 -0.01 -0.00 -0.02 0.01 -0.00 0.01 40 1 -0.27 0.05 -0.07 -0.01 0.01 -0.00 -0.00 0.00 -0.01 41 1 0.36 0.43 0.11 0.11 0.32 0.09 -0.02 0.23 0.06 42 1 -0.20 -0.07 0.05 0.42 0.11 -0.13 0.07 0.25 0.01 82 83 84 A A A Frequencies -- 1402.8585 1405.2447 1409.0540 Red. masses -- 1.3008 1.2214 1.4496 Frc consts -- 1.5083 1.4211 1.6957 IR Inten -- 10.2890 22.0395 116.9581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 -0.03 -0.02 0.01 -0.03 -0.07 -0.02 2 8 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.00 3 6 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 -0.09 0.00 -0.02 4 8 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 5 6 -0.00 -0.07 -0.03 0.02 0.00 -0.01 0.00 0.06 0.03 6 6 0.04 0.01 -0.03 0.02 0.00 0.02 0.01 0.01 -0.01 7 6 -0.02 -0.03 0.04 0.03 0.01 -0.09 -0.01 -0.02 0.03 8 8 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.00 9 6 0.02 0.05 0.03 0.01 0.03 0.01 0.04 0.01 -0.01 10 6 -0.05 -0.06 0.00 -0.03 -0.03 0.01 -0.03 -0.02 0.02 11 8 0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.01 12 1 0.20 0.25 0.14 0.13 0.17 0.09 0.08 0.10 0.06 13 1 0.17 0.47 0.03 0.10 0.24 0.02 0.06 0.10 0.01 14 1 -0.05 0.02 -0.03 -0.04 0.02 -0.02 -0.02 0.10 -0.02 15 1 0.02 -0.33 -0.03 -0.03 -0.13 -0.00 -0.22 0.02 0.08 16 8 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.01 0.00 0.01 17 6 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.01 0.00 -0.00 18 1 0.05 0.02 -0.01 -0.10 -0.04 0.02 0.04 0.01 -0.02 19 1 0.02 -0.03 -0.02 -0.05 0.05 0.06 0.02 -0.02 -0.03 20 1 0.07 -0.01 -0.04 -0.14 0.02 0.08 0.06 -0.01 -0.03 21 1 -0.06 0.26 -0.28 -0.07 -0.31 0.74 -0.00 0.16 -0.25 22 1 -0.08 0.05 0.02 -0.10 0.10 0.08 -0.05 -0.19 -0.03 23 8 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 24 1 0.02 0.19 -0.06 0.00 0.01 -0.00 0.01 0.05 -0.01 25 1 -0.15 0.36 0.09 -0.16 -0.01 0.04 0.22 -0.27 -0.09 26 6 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.05 -0.00 -0.03 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.01 28 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 0.00 0.05 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 30 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.07 0.01 -0.01 31 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.04 -0.00 0.03 32 1 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.00 0.02 33 1 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.11 -0.03 -0.02 34 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 35 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 39 1 0.00 0.00 0.00 -0.02 -0.00 -0.03 -0.12 -0.00 -0.17 40 1 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.05 0.01 -0.02 41 1 0.05 0.09 0.02 0.13 0.11 0.04 0.55 0.05 0.07 42 1 0.03 -0.31 -0.03 0.22 0.07 -0.07 0.30 0.36 -0.09 85 86 87 A A A Frequencies -- 1422.8859 1433.9940 1453.6976 Red. masses -- 1.5500 1.5068 1.4308 Frc consts -- 1.8489 1.8256 1.7815 IR Inten -- 14.9952 11.6612 30.7879 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.01 -0.02 0.01 0.00 -0.10 0.06 0.04 2 8 0.02 -0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 3 6 -0.09 0.02 -0.02 0.02 0.01 0.01 0.02 -0.01 0.00 4 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 5 6 -0.01 -0.07 -0.03 -0.07 0.02 0.02 0.05 0.01 -0.02 6 6 0.02 0.01 -0.00 0.13 -0.07 -0.08 -0.05 -0.03 0.02 7 6 0.01 0.00 -0.02 -0.04 0.01 0.00 0.00 0.00 0.01 8 8 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 9 6 0.01 -0.06 -0.02 0.03 -0.03 -0.02 0.08 -0.04 -0.02 10 6 0.02 0.04 -0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 11 8 -0.01 0.01 0.02 -0.00 0.00 0.01 -0.02 0.02 0.02 12 1 -0.12 -0.16 -0.07 -0.05 -0.06 -0.03 -0.22 -0.28 -0.14 13 1 -0.06 -0.25 -0.03 0.00 -0.06 -0.01 0.06 0.09 -0.01 14 1 0.04 -0.02 0.04 0.04 0.08 0.01 0.23 0.38 0.09 15 1 -0.05 0.25 0.05 -0.15 0.14 0.07 -0.33 0.12 0.14 16 8 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 18 1 -0.02 -0.01 0.02 -0.03 -0.01 0.05 0.02 0.01 -0.03 19 1 -0.02 0.01 0.02 -0.02 0.00 0.05 0.01 -0.00 -0.04 20 1 -0.04 0.01 0.02 -0.03 0.01 0.01 0.05 -0.01 -0.02 21 1 -0.06 0.03 0.17 -0.04 -0.04 0.06 0.04 -0.02 -0.09 22 1 -0.06 0.07 0.03 -0.34 0.46 0.15 0.18 0.15 -0.03 23 8 -0.00 -0.00 0.01 -0.03 -0.02 0.05 0.01 0.01 -0.00 24 1 0.01 0.06 -0.02 0.05 0.53 -0.16 -0.01 -0.07 0.02 25 1 -0.11 0.27 0.06 0.39 -0.05 -0.14 -0.30 -0.04 0.07 26 6 0.04 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 27 6 -0.03 0.00 -0.02 0.01 0.00 0.01 0.01 -0.00 0.01 28 6 0.04 0.00 0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.01 29 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.07 0.01 -0.02 0.02 -0.00 0.01 0.02 -0.00 0.01 31 6 0.04 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 32 1 0.01 -0.00 -0.03 -0.00 -0.00 0.01 0.01 0.00 0.03 33 1 0.13 -0.04 -0.03 -0.03 0.01 0.01 -0.02 0.01 0.01 34 8 0.01 -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 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 37 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.11 -0.00 -0.17 0.03 0.00 0.05 0.02 0.00 0.04 40 1 -0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.02 0.01 0.01 41 1 0.52 -0.02 0.05 -0.13 -0.07 -0.03 -0.07 0.06 0.01 42 1 -0.26 -0.47 0.05 0.10 -0.01 -0.05 0.44 -0.17 -0.21 88 89 90 A A A Frequencies -- 1455.9409 1459.8471 1476.2605 Red. masses -- 1.3756 1.6644 2.3611 Frc consts -- 1.7180 2.0898 3.0317 IR Inten -- 11.9948 32.9185 12.2981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.07 -0.05 -0.02 0.04 -0.01 -0.02 2 8 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.02 3 6 -0.00 -0.01 -0.00 -0.03 -0.00 -0.01 -0.09 0.02 0.02 4 8 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 5 6 0.06 0.06 -0.02 0.04 0.06 -0.01 0.02 0.03 -0.01 6 6 -0.04 -0.09 0.00 -0.00 -0.08 -0.01 -0.00 -0.03 -0.00 7 6 -0.01 0.02 0.02 -0.03 0.02 0.01 -0.01 0.01 0.00 8 8 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 9 6 0.01 -0.04 -0.01 -0.06 0.09 0.02 -0.03 0.03 0.01 10 6 -0.02 0.08 0.04 0.03 -0.08 -0.04 0.01 -0.02 -0.01 11 8 0.02 -0.03 -0.03 -0.01 0.03 0.03 -0.00 0.01 0.01 12 1 0.27 0.33 0.17 -0.23 -0.29 -0.15 -0.06 -0.08 -0.04 13 1 0.01 -0.19 -0.02 -0.04 0.21 0.03 -0.03 0.03 0.01 14 1 -0.24 -0.33 -0.07 0.19 0.23 0.04 0.04 0.03 0.00 15 1 -0.04 0.15 0.04 0.22 -0.29 -0.13 0.10 -0.08 -0.05 16 8 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 18 1 0.02 0.01 -0.00 0.02 0.01 -0.01 0.01 0.01 -0.00 19 1 0.01 -0.01 -0.03 0.01 -0.02 -0.02 0.01 -0.01 -0.01 20 1 0.05 0.00 -0.02 0.03 -0.01 -0.02 0.02 -0.00 -0.01 21 1 0.08 -0.08 -0.16 0.07 -0.15 -0.09 0.02 -0.05 -0.03 22 1 0.20 0.49 0.02 0.08 0.41 0.04 0.04 0.16 0.02 23 8 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.01 24 1 0.00 0.06 -0.02 0.01 0.13 -0.04 0.01 0.05 -0.01 25 1 -0.39 -0.19 0.07 -0.25 -0.15 0.04 -0.15 -0.06 0.03 26 6 -0.00 0.00 0.01 -0.00 0.01 0.04 0.06 -0.02 -0.11 27 6 -0.01 -0.00 -0.01 -0.03 0.00 -0.03 0.11 -0.01 0.07 28 6 0.01 -0.00 0.01 0.04 -0.01 0.03 -0.12 0.02 -0.02 29 6 -0.01 0.00 0.01 -0.02 0.01 0.02 0.07 -0.03 -0.10 30 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 0.11 -0.01 0.08 31 6 0.01 -0.00 0.00 0.05 -0.01 0.02 -0.13 0.02 -0.03 32 1 0.00 0.00 -0.01 -0.02 -0.01 -0.10 0.05 0.05 0.27 33 1 0.02 -0.01 -0.01 0.10 -0.03 -0.04 -0.28 0.08 0.11 34 8 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.02 35 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 36 1 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.07 -0.04 0.05 37 1 -0.00 -0.01 -0.01 -0.02 -0.02 -0.02 0.09 0.02 0.04 38 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 -0.07 39 1 -0.02 -0.00 -0.03 -0.06 -0.01 -0.14 0.05 0.03 0.26 40 1 0.01 -0.00 -0.01 0.09 -0.02 -0.04 -0.37 0.10 0.09 41 1 0.00 0.02 0.01 0.05 -0.02 -0.00 0.54 -0.05 0.08 42 1 0.03 -0.05 -0.03 -0.28 0.10 0.14 -0.19 -0.00 0.08 91 92 93 A A A Frequencies -- 1499.9565 1500.7776 1514.7141 Red. masses -- 1.1987 1.1710 1.0489 Frc consts -- 1.5890 1.5540 1.4179 IR Inten -- 12.0111 1.5995 4.1589 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 0.01 -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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.02 -0.05 -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 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 14 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.01 15 1 -0.00 0.00 0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 16 8 0.00 0.00 -0.00 -0.02 -0.00 0.03 -0.00 -0.01 -0.00 17 6 0.00 -0.00 -0.01 -0.06 0.00 0.08 -0.01 -0.06 -0.01 18 1 -0.01 -0.01 0.03 0.18 0.11 -0.48 -0.10 -0.09 0.41 19 1 -0.01 0.00 0.03 0.15 -0.02 -0.48 -0.08 0.29 -0.46 20 1 -0.04 0.01 0.01 0.57 -0.17 -0.24 0.28 0.64 0.13 21 1 0.00 0.01 -0.01 -0.03 -0.07 0.15 -0.01 0.00 -0.00 22 1 0.00 -0.01 -0.00 -0.07 0.01 0.03 -0.00 -0.01 0.00 23 8 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 0.01 0.01 -0.00 0.05 0.01 -0.01 0.00 0.00 0.00 26 6 -0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 0.03 0.00 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.06 -0.00 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 -0.08 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 34 8 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.09 0.03 0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 36 1 0.52 0.02 -0.11 0.03 0.00 -0.01 0.00 -0.00 0.00 37 1 0.46 -0.26 -0.05 0.03 -0.02 -0.00 0.00 -0.00 0.00 38 1 0.39 -0.16 -0.43 0.02 -0.01 -0.03 0.00 -0.00 -0.00 39 1 -0.10 -0.01 -0.16 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 40 1 -0.08 0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 42 1 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1521.3848 1534.4541 1538.1578 Red. masses -- 1.0480 1.0608 1.0539 Frc consts -- 1.4292 1.4716 1.4691 IR Inten -- 5.5976 40.0064 5.1059 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 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 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 -0.00 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 0.01 -0.00 0.00 11 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -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 -0.01 0.00 0.00 -0.06 0.02 0.03 14 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.01 -0.05 15 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 16 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.01 -0.02 18 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.63 0.17 0.29 19 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.36 -0.51 -0.08 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.15 0.20 0.11 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 0.08 22 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 23 8 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 0.01 0.00 -0.00 26 6 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 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 0.01 -0.00 0.01 0.00 0.00 0.00 30 6 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.02 -0.00 0.01 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 0.05 -0.01 -0.01 0.00 -0.00 -0.00 34 8 -0.00 -0.01 0.00 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 35 6 -0.01 -0.06 0.01 -0.01 -0.01 -0.05 -0.00 -0.00 -0.00 36 1 -0.41 0.12 -0.23 -0.05 -0.28 0.59 -0.00 -0.00 0.00 37 1 0.44 0.02 0.21 0.11 0.46 0.46 0.00 0.00 0.00 38 1 0.16 0.70 -0.13 0.21 -0.10 -0.26 0.00 -0.00 -0.00 39 1 -0.01 -0.03 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 0.03 -0.01 -0.01 0.00 -0.00 -0.00 41 1 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 97 98 99 A A A Frequencies -- 1542.9543 1567.8755 1636.8167 Red. masses -- 1.0918 2.5060 6.4404 Frc consts -- 1.5315 3.6296 10.1663 IR Inten -- 0.8687 74.6073 12.5209 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 2 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.04 0.00 -0.02 -0.04 0.01 0.03 4 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.08 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 8 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.01 0.03 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 13 1 0.62 -0.18 -0.26 0.01 -0.00 -0.00 -0.00 -0.00 0.00 14 1 0.38 -0.14 0.57 0.00 -0.00 0.01 0.00 0.00 -0.00 15 1 0.03 -0.04 -0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.00 16 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 1 0.07 0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 23 8 -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 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.13 -0.01 0.09 0.14 -0.09 -0.31 27 6 0.00 -0.00 -0.00 -0.11 0.03 0.03 -0.16 0.06 0.15 28 6 0.00 0.00 0.00 -0.04 -0.01 -0.11 -0.02 -0.04 -0.27 29 6 -0.00 0.00 -0.00 0.17 -0.03 0.07 -0.10 0.09 0.34 30 6 0.00 -0.00 -0.00 -0.13 0.04 0.05 0.10 -0.05 -0.15 31 6 0.00 0.00 0.00 -0.04 -0.02 -0.14 0.04 0.04 0.25 32 1 -0.00 -0.00 -0.00 0.28 0.01 0.33 -0.27 0.02 -0.19 33 1 -0.00 0.00 -0.00 0.40 -0.08 0.04 -0.12 -0.00 -0.16 34 8 0.00 -0.00 -0.00 -0.05 0.01 -0.01 -0.01 -0.01 -0.04 35 6 0.00 -0.00 -0.00 -0.03 0.01 0.02 0.00 0.00 0.01 36 1 -0.00 -0.00 0.01 0.20 0.05 -0.13 0.02 0.01 0.00 37 1 -0.00 0.01 0.00 0.15 -0.17 -0.09 0.02 -0.01 0.00 38 1 0.00 -0.00 -0.00 0.09 -0.04 -0.12 0.08 -0.03 -0.06 39 1 -0.00 -0.00 -0.00 0.27 -0.00 0.34 0.33 -0.03 0.23 40 1 -0.00 0.00 -0.00 0.41 -0.08 0.03 0.28 -0.04 0.15 41 1 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.27 -0.04 0.06 42 1 -0.04 0.04 0.02 -0.00 0.01 0.00 -0.02 -0.01 0.01 100 101 102 A A A Frequencies -- 1674.7696 2991.4982 2998.8152 Red. masses -- 5.7392 1.0809 1.0736 Frc consts -- 9.4845 5.6992 5.6884 IR Inten -- 102.4699 1.9359 46.7765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 0.01 -0.06 -0.01 0.00 -0.02 2 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.02 -0.01 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 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.01 -0.00 0.02 7 6 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 0.01 10 6 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.03 0.02 -0.06 11 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.11 0.06 -0.38 0.26 -0.14 0.83 14 1 -0.00 -0.00 0.00 -0.05 0.01 0.05 0.12 -0.03 -0.12 15 1 -0.00 0.00 0.00 -0.01 0.01 -0.03 -0.04 0.02 -0.11 16 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 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 0.02 0.01 0.01 0.02 0.01 0.01 22 1 -0.00 -0.00 -0.00 -0.09 0.05 -0.30 -0.09 0.05 -0.28 23 8 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 0.01 -0.00 -0.00 -0.02 0.01 -0.06 0.00 -0.00 0.01 26 6 -0.20 0.03 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 0.31 -0.06 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.21 0.02 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.19 -0.03 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.30 0.06 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.22 -0.02 0.18 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.10 -0.05 -0.34 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 1 0.34 -0.10 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.02 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 0.11 0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.08 -0.08 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.03 -0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.08 0.03 0.29 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.42 0.10 0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 -0.02 0.03 0.01 -0.00 0.01 -0.02 0.00 0.01 -0.02 42 1 0.00 0.00 -0.00 0.33 -0.11 0.78 0.12 -0.03 0.28 103 104 105 A A A Frequencies -- 3007.2451 3022.6938 3026.5256 Red. masses -- 1.0824 1.0392 1.0348 Frc consts -- 5.7675 5.5940 5.5844 IR Inten -- 63.0270 59.4750 56.1418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 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 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.02 0.01 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.01 0.00 0.00 0.01 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 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.04 -0.03 0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.02 0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.05 -0.01 0.00 -0.00 -0.00 0.00 18 1 -0.00 0.01 0.00 0.12 -0.46 -0.03 0.00 -0.01 -0.00 19 1 -0.00 -0.00 -0.00 0.64 0.47 0.22 0.01 0.01 0.00 20 1 0.00 -0.00 0.00 -0.11 0.09 -0.26 -0.00 0.00 -0.00 21 1 -0.10 -0.04 -0.03 -0.08 -0.04 -0.02 -0.00 -0.00 -0.00 22 1 0.26 -0.14 0.82 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 8 -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 -0.06 0.03 -0.19 -0.01 0.00 -0.02 -0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 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 0.02 -0.01 -0.04 36 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.07 0.61 0.27 37 1 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.17 -0.46 0.47 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.21 0.01 -0.21 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 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 42 1 0.15 -0.05 0.36 -0.00 0.00 -0.00 0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 3037.2097 3050.4787 3055.1601 Red. masses -- 1.0870 1.0844 1.0865 Frc consts -- 5.9076 5.9454 5.9753 IR Inten -- 59.3595 18.5715 60.8863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.01 0.02 -0.08 -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 -0.02 0.01 -0.07 -0.01 0.00 -0.02 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.07 -0.03 -0.02 8 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.00 0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 15 1 -0.00 0.00 -0.01 -0.07 0.04 -0.20 -0.03 0.02 -0.10 16 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 19 1 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.08 0.06 0.02 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 21 1 -0.02 -0.01 -0.00 -0.29 -0.12 -0.08 0.83 0.35 0.24 22 1 0.00 -0.00 0.01 0.04 -0.02 0.10 0.04 -0.02 0.15 23 8 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 -0.01 0.01 -0.04 0.25 -0.14 0.86 0.08 -0.04 0.27 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 0.01 -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 0.01 -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 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.13 -0.25 0.95 -0.00 -0.01 0.03 -0.00 -0.01 0.02 42 1 0.02 -0.00 0.03 0.04 -0.02 0.09 0.02 -0.01 0.04 109 110 111 A A A Frequencies -- 3069.1556 3086.0742 3089.7578 Red. masses -- 1.0847 1.1068 1.1000 Frc consts -- 6.0198 6.2106 6.1873 IR Inten -- 40.5827 41.9408 35.4373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.02 0.01 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.02 -0.01 0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.10 -0.03 -0.09 -0.00 0.00 0.00 0.02 -0.00 -0.01 15 1 0.29 -0.15 0.89 -0.00 0.00 -0.00 0.01 -0.00 0.03 16 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.03 18 1 0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.24 0.80 0.04 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.40 0.28 0.15 20 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.05 -0.07 0.14 21 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.04 -0.02 -0.01 22 1 0.02 -0.01 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.01 23 8 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 0.06 -0.04 0.21 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 34 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 35 6 0.00 -0.00 -0.00 -0.02 -0.09 0.02 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.08 0.63 0.30 0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 0.16 0.46 -0.50 0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.01 -0.02 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 0.00 -0.00 42 1 0.04 -0.01 0.11 -0.00 0.00 -0.00 0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 3113.6305 3154.2582 3159.0891 Red. masses -- 1.0937 1.1013 1.0998 Frc consts -- 6.2474 6.4558 6.4668 IR Inten -- 36.3900 22.1427 27.0670 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 6 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 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.06 0.02 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.06 0.04 -0.16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.73 -0.23 -0.60 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.04 0.02 -0.12 -0.00 0.00 -0.00 0.00 0.00 0.00 16 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.04 0.04 -0.07 -0.00 0.00 -0.00 18 1 0.00 -0.01 -0.00 0.06 -0.27 -0.03 0.00 -0.00 -0.00 19 1 -0.01 -0.00 -0.00 0.11 0.10 0.03 0.00 0.00 0.00 20 1 -0.00 0.00 -0.01 0.34 -0.30 0.83 0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 0.01 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 8 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 -0.01 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 -0.05 -0.00 -0.07 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.18 0.07 37 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.14 0.12 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.67 -0.03 0.68 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.02 40 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3178.7527 3209.7008 3225.6065 Red. masses -- 1.0892 1.0879 1.0937 Frc consts -- 6.4846 6.6035 6.7045 IR Inten -- 12.8214 5.3236 9.8749 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 6 -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 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 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 8 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 -0.01 -0.00 0.00 -0.01 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.02 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 -0.00 -0.00 -0.00 -0.00 -0.01 -0.07 0.01 0.01 0.05 31 6 -0.00 0.00 0.00 -0.03 0.01 0.02 -0.06 0.02 0.04 32 1 0.01 -0.00 -0.01 0.42 -0.15 -0.27 0.65 -0.24 -0.41 33 1 0.00 0.00 0.03 0.07 0.14 0.83 -0.04 -0.09 -0.50 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 -0.01 -0.00 37 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 0.13 -0.04 -0.09 0.02 -0.01 -0.02 0.22 -0.07 -0.14 40 1 0.05 0.16 0.97 -0.00 -0.01 -0.03 -0.00 -0.01 -0.04 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 -- 3227.4208 3709.4539 3739.3693 Red. masses -- 1.0914 1.0663 1.0663 Frc consts -- 6.6982 8.6445 8.7844 IR Inten -- 9.1802 62.5867 23.7120 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 6 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 8 0.00 0.00 -0.00 -0.05 0.02 0.03 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 0.80 -0.27 -0.53 -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 0.01 -0.00 -0.01 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.02 0.03 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.77 -0.32 -0.55 25 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 28 6 -0.07 0.02 0.04 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.20 0.07 0.13 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.01 0.02 0.11 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 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 0.76 -0.25 -0.50 0.00 -0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.01 -0.02 -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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 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 8 and mass 15.99491 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 -- 3587.054150 13305.595288 14385.000450 X 0.999974 -0.003531 -0.006233 Y 0.003461 0.999931 -0.011264 Z 0.006272 0.011242 0.999917 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02415 0.00651 0.00602 Rotational constants (GHZ): 0.50313 0.13564 0.12546 Zero-point vibrational energy 911400.8 (Joules/Mol) 217.83001 (Kcal/Mol) Warning -- explicit consideration of 34 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.36 39.75 57.57 98.28 112.00 (Kelvin) 125.27 160.11 183.57 203.81 223.63 265.13 273.22 279.81 316.27 329.39 336.11 385.01 427.51 444.04 461.21 481.61 511.59 551.50 611.80 637.52 641.05 658.57 671.96 709.97 738.64 786.63 836.23 863.20 889.39 935.43 960.51 1040.38 1061.09 1077.63 1128.03 1187.42 1218.69 1251.55 1309.08 1312.35 1349.13 1362.32 1401.33 1408.40 1463.45 1472.16 1486.20 1519.51 1535.19 1551.36 1559.50 1577.17 1620.22 1629.62 1645.56 1653.27 1671.44 1692.14 1704.85 1707.89 1710.39 1736.99 1750.58 1752.73 1763.78 1789.10 1813.82 1845.88 1870.81 1895.55 1914.78 1933.65 1935.98 1956.54 1970.24 1978.22 2018.40 2021.83 2027.31 2047.22 2063.20 2091.55 2094.77 2100.39 2124.01 2158.10 2159.28 2179.34 2188.93 2207.74 2213.07 2219.97 2255.82 2355.01 2409.62 4304.10 4314.63 4326.75 4348.98 4354.50 4369.87 4388.96 4395.69 4415.83 4440.17 4445.47 4479.82 4538.27 4545.22 4573.52 4618.04 4640.93 4643.54 5337.08 5380.12 Zero-point correction= 0.347134 (Hartree/Particle) Thermal correction to Energy= 0.367943 Thermal correction to Enthalpy= 0.368887 Thermal correction to Gibbs Free Energy= 0.295499 Sum of electronic and zero-point Energies= -1109.776878 Sum of electronic and thermal Energies= -1109.756069 Sum of electronic and thermal Enthalpies= -1109.755125 Sum of electronic and thermal Free Energies= -1109.828513 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 230.888 78.993 154.459 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.111 Rotational 0.889 2.981 34.883 Vibrational 229.110 73.031 76.465 Vibration 1 0.593 1.987 8.312 Vibration 2 0.593 1.984 5.993 Vibration 3 0.594 1.981 5.258 Vibration 4 0.598 1.969 4.202 Vibration 5 0.599 1.964 3.944 Vibration 6 0.601 1.958 3.725 Vibration 7 0.607 1.940 3.246 Vibration 8 0.611 1.926 2.982 Vibration 9 0.615 1.912 2.781 Vibration 10 0.620 1.897 2.605 Vibration 11 0.631 1.861 2.285 Vibration 12 0.633 1.854 2.229 Vibration 13 0.635 1.848 2.185 Vibration 14 0.647 1.811 1.961 Vibration 15 0.652 1.797 1.887 Vibration 16 0.654 1.789 1.851 Vibration 17 0.673 1.733 1.612 Vibration 18 0.691 1.679 1.433 Vibration 19 0.698 1.657 1.370 Vibration 20 0.706 1.634 1.307 Vibration 21 0.716 1.606 1.237 Vibration 22 0.731 1.564 1.141 Vibration 23 0.753 1.506 1.026 Vibration 24 0.787 1.415 0.874 Vibration 25 0.803 1.376 0.817 Vibration 26 0.805 1.371 0.809 Vibration 27 0.816 1.344 0.773 Vibration 28 0.824 1.323 0.746 Vibration 29 0.849 1.265 0.675 Vibration 30 0.868 1.220 0.626 Vibration 31 0.902 1.147 0.551 Vibration 32 0.938 1.072 0.483 Vibration 33 0.958 1.032 0.450 Vibration 34 0.978 0.994 0.419 Q Log10(Q) Ln(Q) Total Bot 0.120268-135 -135.919849 -312.967019 Total V=0 0.563205D+24 23.750666 54.687931 Vib (Bot) 0.591597-151 -151.227974 -348.215279 Vib (Bot) 1 0.241146D+02 1.382281 3.182819 Vib (Bot) 2 0.749549D+01 0.874800 2.014302 Vib (Bot) 3 0.517058D+01 0.713539 1.642985 Vib (Bot) 4 0.302004D+01 0.480013 1.105270 Vib (Bot) 5 0.264638D+01 0.422653 0.973194 Vib (Bot) 6 0.236261D+01 0.373392 0.859768 Vib (Bot) 7 0.184001D+01 0.264820 0.609772 Vib (Bot) 8 0.159876D+01 0.203784 0.469230 Vib (Bot) 9 0.143480D+01 0.156791 0.361025 Vib (Bot) 10 0.130245D+01 0.114762 0.264250 Vib (Bot) 11 0.108832D+01 0.036757 0.084636 Vib (Bot) 12 0.105396D+01 0.022824 0.052554 Vib (Bot) 13 0.102744D+01 0.011755 0.027067 Vib (Bot) 14 0.899918D+00 -0.045797 -0.105452 Vib (Bot) 15 0.860708D+00 -0.065144 -0.150000 Vib (Bot) 16 0.841786D+00 -0.074798 -0.172229 Vib (Bot) 17 0.723102D+00 -0.140800 -0.324205 Vib (Bot) 18 0.641071D+00 -0.193094 -0.444616 Vib (Bot) 19 0.613192D+00 -0.212403 -0.489077 Vib (Bot) 20 0.586229D+00 -0.231932 -0.534044 Vib (Bot) 21 0.556556D+00 -0.254491 -0.585987 Vib (Bot) 22 0.516992D+00 -0.286516 -0.659727 Vib (Bot) 23 0.470595D+00 -0.327353 -0.753758 Vib (Bot) 24 0.411281D+00 -0.385861 -0.888478 Vib (Bot) 25 0.389178D+00 -0.409852 -0.943719 Vib (Bot) 26 0.386275D+00 -0.413103 -0.951205 Vib (Bot) 27 0.372286D+00 -0.429123 -0.988092 Vib (Bot) 28 0.362062D+00 -0.441217 -1.015939 Vib (Bot) 29 0.334996D+00 -0.474961 -1.093637 Vib (Bot) 30 0.316319D+00 -0.499874 -1.151003 Vib (Bot) 31 0.287935D+00 -0.540706 -1.245021 Vib (Bot) 32 0.261865D+00 -0.581922 -1.339925 Vib (Bot) 33 0.248895D+00 -0.603985 -1.390726 Vib (Bot) 34 0.237036D+00 -0.625186 -1.439544 Vib (V=0) 0.277039D+09 8.442542 19.439670 Vib (V=0) 1 0.246198D+02 1.391285 3.203552 Vib (V=0) 2 0.801215D+01 0.903749 2.080959 Vib (V=0) 3 0.569470D+01 0.755471 1.739536 Vib (V=0) 4 0.356115D+01 0.551590 1.270084 Vib (V=0) 5 0.319320D+01 0.504226 1.161024 Vib (V=0) 6 0.291494D+01 0.464630 1.069849 Vib (V=0) 7 0.240674D+01 0.381428 0.878271 Vib (V=0) 8 0.217513D+01 0.337484 0.777086 Vib (V=0) 9 0.201942D+01 0.305227 0.702812 Vib (V=0) 10 0.189513D+01 0.277639 0.639287 Vib (V=0) 11 0.169768D+01 0.229856 0.529264 Vib (V=0) 12 0.166655D+01 0.221817 0.510753 Vib (V=0) 13 0.164264D+01 0.215542 0.496305 Vib (V=0) 14 0.152949D+01 0.184547 0.424935 Vib (V=0) 15 0.149540D+01 0.174757 0.402393 Vib (V=0) 16 0.147908D+01 0.169993 0.391423 Vib (V=0) 17 0.137913D+01 0.139606 0.321456 Vib (V=0) 18 0.131300D+01 0.118265 0.272316 Vib (V=0) 19 0.129120D+01 0.110995 0.255576 Vib (V=0) 20 0.127050D+01 0.103973 0.239408 Vib (V=0) 21 0.124817D+01 0.096273 0.221677 Vib (V=0) 22 0.121922D+01 0.086083 0.198213 Vib (V=0) 23 0.118663D+01 0.074315 0.171117 Vib (V=0) 24 0.114742D+01 0.059722 0.137516 Vib (V=0) 25 0.113361D+01 0.054463 0.125406 Vib (V=0) 26 0.113183D+01 0.053781 0.123835 Vib (V=0) 27 0.112338D+01 0.050525 0.116338 Vib (V=0) 28 0.111732D+01 0.048179 0.110937 Vib (V=0) 29 0.110185D+01 0.042122 0.096990 Vib (V=0) 30 0.109166D+01 0.038086 0.087697 Vib (V=0) 31 0.107698D+01 0.032208 0.074161 Vib (V=0) 32 0.106442D+01 0.027114 0.062433 Vib (V=0) 33 0.105852D+01 0.024700 0.056875 Vib (V=0) 34 0.105334D+01 0.022569 0.051967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.216740D+09 8.335938 19.194207 Rotational 0.937965D+07 6.972187 16.054053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000354 -0.000013129 -0.000009382 2 8 0.000022267 0.000006167 0.000008570 3 6 -0.000035521 -0.000000703 0.000021678 4 8 0.000009092 -0.000013237 -0.000029586 5 6 0.000000940 0.000009915 0.000014544 6 6 0.000023676 -0.000005266 -0.000002992 7 6 -0.000019322 -0.000004776 -0.000004213 8 8 0.000001871 -0.000002097 -0.000006816 9 6 0.000013418 -0.000002253 0.000013001 10 6 0.000005745 -0.000005929 -0.000007360 11 8 -0.000003081 -0.000004391 0.000005697 12 1 -0.000002900 0.000008620 -0.000000376 13 1 0.000002992 0.000002277 0.000001409 14 1 -0.000006431 0.000002217 -0.000000483 15 1 -0.000007167 -0.000002002 0.000001008 16 8 -0.000000715 0.000008517 0.000001304 17 6 0.000001969 -0.000001968 -0.000000393 18 1 -0.000004113 0.000002639 0.000001368 19 1 0.000000595 0.000000572 -0.000002454 20 1 -0.000000200 -0.000001059 0.000001853 21 1 0.000001853 0.000000249 -0.000006089 22 1 0.000000732 0.000002006 -0.000003850 23 8 -0.000014268 0.000002463 0.000014704 24 1 0.000004383 0.000005546 -0.000003584 25 1 -0.000001506 -0.000007409 0.000000031 26 6 -0.000021243 -0.000003174 -0.000020777 27 6 0.000018928 -0.000004454 0.000023518 28 6 0.000013043 0.000028726 -0.000010509 29 6 -0.000012927 -0.000023580 0.000003451 30 6 0.000000126 -0.000007018 0.000006028 31 6 0.000007112 0.000007427 -0.000009939 32 1 -0.000005984 0.000000975 -0.000000940 33 1 -0.000000495 -0.000002740 0.000001831 34 8 -0.000001264 0.000006305 0.000001254 35 6 0.000001195 -0.000005094 0.000000485 36 1 0.000003109 0.000001498 -0.000003281 37 1 0.000000231 0.000003187 0.000001634 38 1 -0.000001148 -0.000000943 0.000000254 39 1 0.000001729 -0.000003205 0.000004341 40 1 0.000000343 0.000004467 -0.000004171 41 1 0.000005258 0.000003302 -0.000002562 42 1 -0.000002679 0.000007355 0.000001795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035521 RMS 0.000009286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025020 RMS 0.000004493 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 --- 0.00031 0.00291 0.00311 0.00320 0.00395 Eigenvalues --- 0.00407 0.00723 0.00842 0.00916 0.00988 Eigenvalues --- 0.01139 0.01417 0.01458 0.01746 0.01896 Eigenvalues --- 0.01962 0.02037 0.02214 0.02395 0.02746 Eigenvalues --- 0.02787 0.02819 0.03171 0.03797 0.04261 Eigenvalues --- 0.04730 0.04926 0.05053 0.05303 0.05370 Eigenvalues --- 0.05597 0.05996 0.06091 0.06373 0.06529 Eigenvalues --- 0.07325 0.07613 0.07734 0.08284 0.09025 Eigenvalues --- 0.09050 0.09079 0.09099 0.09139 0.09369 Eigenvalues --- 0.09958 0.10448 0.11079 0.11675 0.11761 Eigenvalues --- 0.11940 0.12867 0.13309 0.13449 0.13513 Eigenvalues --- 0.13626 0.14241 0.14632 0.16979 0.17695 Eigenvalues --- 0.17999 0.18477 0.18730 0.18763 0.18955 Eigenvalues --- 0.19056 0.19199 0.19411 0.19623 0.19814 Eigenvalues --- 0.20052 0.20565 0.22148 0.22184 0.22947 Eigenvalues --- 0.23477 0.23854 0.24418 0.25512 0.26305 Eigenvalues --- 0.27364 0.28148 0.28953 0.29593 0.30544 Eigenvalues --- 0.31154 0.31707 0.31790 0.32058 0.32471 Eigenvalues --- 0.32680 0.32901 0.32975 0.32989 0.33232 Eigenvalues --- 0.33686 0.33870 0.34042 0.34125 0.34381 Eigenvalues --- 0.34814 0.34874 0.35721 0.36253 0.36566 Eigenvalues --- 0.36854 0.37423 0.38116 0.38256 0.39331 Eigenvalues --- 0.40227 0.40650 0.42168 0.42586 0.46188 Eigenvalues --- 0.47441 0.49611 0.50385 0.50476 0.54091 Angle between quadratic step and forces= 74.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059748 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69804 0.00001 0.00000 0.00004 0.00004 2.69807 R2 2.85373 -0.00000 0.00000 -0.00002 -0.00002 2.85371 R3 2.87282 -0.00000 0.00000 -0.00002 -0.00002 2.87280 R4 2.08306 0.00001 0.00000 0.00002 0.00002 2.08308 R5 2.71493 -0.00002 0.00000 -0.00010 -0.00010 2.71482 R6 2.74377 0.00002 0.00000 0.00012 0.00012 2.74390 R7 2.84749 -0.00001 0.00000 -0.00001 -0.00001 2.84748 R8 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R9 2.69494 -0.00001 0.00000 -0.00007 -0.00007 2.69487 R10 2.86566 0.00000 0.00000 0.00002 0.00002 2.86569 R11 2.07556 0.00001 0.00000 0.00003 0.00003 2.07558 R12 2.93865 0.00001 0.00000 0.00005 0.00005 2.93870 R13 2.08162 0.00000 0.00000 0.00001 0.00001 2.08163 R14 2.67011 -0.00002 0.00000 -0.00005 -0.00005 2.67007 R15 2.70304 -0.00001 0.00000 -0.00003 -0.00003 2.70301 R16 2.63760 -0.00001 0.00000 -0.00002 -0.00002 2.63757 R17 2.07488 0.00001 0.00000 0.00002 0.00002 2.07490 R18 2.72863 0.00001 0.00000 0.00005 0.00005 2.72868 R19 2.88500 0.00000 0.00000 0.00001 0.00001 2.88501 R20 2.07271 0.00000 0.00000 0.00001 0.00001 2.07271 R21 2.67871 0.00001 0.00000 0.00002 0.00002 2.67873 R22 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 R23 2.06733 0.00000 0.00000 0.00001 0.00001 2.06733 R24 1.83769 -0.00000 0.00000 -0.00001 -0.00001 1.83769 R25 2.68810 -0.00000 0.00000 0.00000 0.00000 2.68810 R26 2.07215 0.00000 0.00000 0.00001 0.00001 2.07216 R27 2.07813 0.00000 0.00000 0.00001 0.00001 2.07814 R28 2.06357 0.00000 0.00000 0.00000 0.00000 2.06358 R29 1.83406 0.00000 0.00000 0.00001 0.00001 1.83407 R30 2.63627 0.00003 0.00000 0.00008 0.00008 2.63635 R31 2.65111 -0.00000 0.00000 -0.00003 -0.00003 2.65109 R32 2.63902 -0.00001 0.00000 -0.00004 -0.00004 2.63898 R33 2.05597 0.00000 0.00000 0.00001 0.00001 2.05599 R34 2.64559 0.00003 0.00000 0.00008 0.00008 2.64567 R35 2.04819 0.00000 0.00000 0.00001 0.00001 2.04819 R36 2.65295 0.00000 0.00000 -0.00002 -0.00002 2.65293 R37 2.57650 -0.00000 0.00000 -0.00001 -0.00001 2.57649 R38 2.62189 0.00001 0.00000 0.00004 0.00004 2.62194 R39 2.05129 0.00000 0.00000 0.00001 0.00001 2.05130 R40 2.04996 0.00001 0.00000 0.00001 0.00001 2.04997 R41 2.68161 0.00000 0.00000 0.00000 0.00000 2.68161 R42 2.07490 0.00000 0.00000 0.00001 0.00001 2.07491 R43 2.07497 0.00000 0.00000 0.00001 0.00001 2.07498 R44 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A1 1.77186 -0.00000 0.00000 0.00002 0.00002 1.77188 A2 2.06512 0.00000 0.00000 0.00002 0.00002 2.06514 A3 1.90664 -0.00000 0.00000 -0.00005 -0.00005 1.90659 A4 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A5 1.91230 0.00000 0.00000 0.00004 0.00004 1.91234 A6 1.87490 -0.00000 0.00000 -0.00002 -0.00002 1.87488 A7 1.83795 0.00000 0.00000 0.00008 0.00008 1.83802 A8 1.86592 -0.00000 0.00000 0.00001 0.00001 1.86592 A9 1.93302 0.00000 0.00000 0.00003 0.00003 1.93305 A10 1.91877 0.00000 0.00000 0.00006 0.00006 1.91884 A11 1.96828 -0.00000 0.00000 -0.00004 -0.00004 1.96823 A12 1.84257 -0.00000 0.00000 -0.00009 -0.00009 1.84248 A13 1.93209 0.00000 0.00000 0.00003 0.00003 1.93212 A14 1.84548 -0.00000 0.00000 -0.00007 -0.00007 1.84542 A15 1.76647 0.00000 0.00000 0.00002 0.00002 1.76649 A16 1.89858 0.00000 0.00000 0.00002 0.00002 1.89860 A17 1.93221 0.00000 0.00000 0.00001 0.00001 1.93222 A18 2.04212 -0.00000 0.00000 -0.00003 -0.00003 2.04209 A19 1.92267 0.00000 0.00000 0.00004 0.00004 1.92271 A20 1.89773 0.00000 0.00000 -0.00004 -0.00004 1.89769 A21 1.84244 -0.00000 0.00000 0.00001 0.00001 1.84245 A22 1.90541 0.00000 0.00000 0.00004 0.00004 1.90544 A23 2.00608 -0.00001 0.00000 -0.00006 -0.00006 2.00601 A24 1.87082 -0.00000 0.00000 -0.00003 -0.00003 1.87080 A25 1.89598 0.00001 0.00000 0.00002 0.00002 1.89600 A26 1.93620 -0.00000 0.00000 0.00003 0.00003 1.93623 A27 1.95379 -0.00000 0.00000 0.00001 0.00001 1.95380 A28 1.88449 -0.00000 0.00000 -0.00002 -0.00002 1.88447 A29 1.91862 -0.00000 0.00000 -0.00002 -0.00002 1.91861 A30 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A31 1.81360 0.00000 0.00000 0.00002 0.00002 1.81362 A32 1.93558 0.00000 0.00000 0.00001 0.00001 1.93559 A33 2.02363 -0.00000 0.00000 0.00004 0.00004 2.02367 A34 1.81903 0.00000 0.00000 -0.00001 -0.00001 1.81903 A35 1.98139 0.00000 0.00000 0.00001 0.00001 1.98141 A36 1.93323 0.00000 0.00000 0.00008 0.00008 1.93331 A37 1.89000 -0.00001 0.00000 -0.00010 -0.00010 1.88991 A38 1.93320 0.00000 0.00000 0.00002 0.00002 1.93322 A39 1.90531 -0.00000 0.00000 -0.00001 -0.00001 1.90530 A40 1.93383 0.00001 0.00000 0.00003 0.00003 1.93386 A41 1.90850 -0.00000 0.00000 -0.00003 -0.00003 1.90847 A42 1.91472 0.00000 0.00000 0.00004 0.00004 1.91476 A43 1.96025 -0.00001 0.00000 -0.00002 -0.00002 1.96023 A44 1.86618 -0.00001 0.00000 -0.00003 -0.00003 1.86614 A45 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A46 1.88081 0.00000 0.00000 -0.00001 -0.00001 1.88080 A47 1.98835 -0.00000 0.00000 0.00000 0.00000 1.98835 A48 1.94901 -0.00000 0.00000 -0.00001 -0.00001 1.94900 A49 1.93463 -0.00000 0.00000 -0.00000 -0.00000 1.93463 A50 1.85966 -0.00000 0.00000 -0.00001 -0.00001 1.85965 A51 1.90129 0.00000 0.00000 0.00001 0.00001 1.90130 A52 1.91291 0.00000 0.00000 0.00000 0.00000 1.91292 A53 1.90566 0.00000 0.00000 0.00001 0.00001 1.90567 A54 1.86366 -0.00000 0.00000 -0.00001 -0.00001 1.86366 A55 2.08196 -0.00000 0.00000 -0.00002 -0.00002 2.08194 A56 2.13083 0.00000 0.00000 0.00002 0.00002 2.13085 A57 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A58 2.11977 0.00000 0.00000 0.00000 0.00000 2.11977 A59 2.08771 -0.00000 0.00000 -0.00005 -0.00005 2.08766 A60 2.07570 0.00000 0.00000 0.00005 0.00005 2.07574 A61 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A62 2.08582 0.00001 0.00000 0.00006 0.00006 2.08588 A63 2.11414 -0.00000 0.00000 -0.00005 -0.00005 2.11409 A64 2.08811 0.00000 0.00000 0.00001 0.00001 2.08812 A65 2.17637 -0.00000 0.00000 -0.00003 -0.00003 2.17634 A66 2.01868 0.00000 0.00000 0.00002 0.00002 2.01870 A67 2.09891 -0.00000 0.00000 -0.00001 -0.00001 2.09890 A68 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 A69 2.11685 0.00000 0.00000 0.00001 0.00001 2.11687 A70 2.10652 0.00000 0.00000 0.00001 0.00001 2.10653 A71 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08485 A72 2.09158 -0.00000 0.00000 -0.00001 -0.00001 2.09157 A73 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A74 1.94722 -0.00000 0.00000 -0.00001 -0.00001 1.94721 A75 1.94728 0.00000 0.00000 0.00001 0.00001 1.94729 A76 1.84816 -0.00000 0.00000 -0.00001 -0.00001 1.84815 A77 1.90549 -0.00000 0.00000 -0.00001 -0.00001 1.90548 A78 1.90734 0.00000 0.00000 0.00003 0.00003 1.90736 A79 1.90712 0.00000 0.00000 -0.00001 -0.00001 1.90712 D1 0.63945 -0.00000 0.00000 -0.00028 -0.00028 0.63916 D2 2.75257 -0.00000 0.00000 -0.00026 -0.00026 2.75231 D3 -1.37934 -0.00000 0.00000 -0.00032 -0.00032 -1.37966 D4 -0.76489 0.00000 0.00000 0.00003 0.00003 -0.76485 D5 -2.92565 0.00000 0.00000 0.00005 0.00005 -2.92560 D6 1.27330 0.00000 0.00000 0.00009 0.00009 1.27339 D7 -2.97076 -0.00000 0.00000 0.00000 0.00000 -2.97076 D8 1.15166 0.00000 0.00000 0.00002 0.00002 1.15168 D9 -0.93257 0.00000 0.00000 0.00006 0.00006 -0.93251 D10 1.24974 -0.00000 0.00000 -0.00000 -0.00000 1.24974 D11 -0.91103 0.00000 0.00000 0.00002 0.00002 -0.91101 D12 -2.99526 0.00000 0.00000 0.00005 0.00005 -2.99521 D13 -3.11096 -0.00000 0.00000 -0.00004 -0.00004 -3.11100 D14 1.11957 0.00000 0.00000 0.00007 0.00007 1.11964 D15 -1.03123 0.00000 0.00000 0.00002 0.00002 -1.03121 D16 -1.08023 -0.00000 0.00000 -0.00000 -0.00000 -1.08023 D17 -3.13289 0.00000 0.00000 0.00011 0.00011 -3.13278 D18 0.99950 0.00000 0.00000 0.00005 0.00005 0.99956 D19 1.00518 -0.00000 0.00000 0.00004 0.00004 1.00522 D20 -1.04747 0.00000 0.00000 0.00015 0.00015 -1.04732 D21 3.08492 0.00000 0.00000 0.00009 0.00009 3.08501 D22 -0.28317 0.00000 0.00000 0.00042 0.00042 -0.28275 D23 -2.43377 0.00000 0.00000 0.00045 0.00045 -2.43332 D24 1.70869 -0.00000 0.00000 0.00035 0.00035 1.70904 D25 -0.21603 -0.00000 0.00000 -0.00039 -0.00039 -0.21642 D26 1.91254 -0.00000 0.00000 -0.00037 -0.00037 1.91217 D27 -2.25887 -0.00000 0.00000 -0.00042 -0.00042 -2.25929 D28 -2.65610 -0.00000 0.00000 -0.00035 -0.00035 -2.65645 D29 0.52345 -0.00000 0.00000 -0.00032 -0.00032 0.52313 D30 1.53681 -0.00000 0.00000 -0.00035 -0.00035 1.53646 D31 -1.56682 0.00000 0.00000 -0.00032 -0.00032 -1.56714 D32 -0.52314 0.00000 0.00000 -0.00023 -0.00023 -0.52337 D33 2.65641 0.00000 0.00000 -0.00019 -0.00019 2.65622 D34 0.59493 -0.00000 0.00000 0.00022 0.00022 0.59515 D35 2.65432 0.00000 0.00000 0.00024 0.00024 2.65456 D36 -1.45024 -0.00000 0.00000 0.00018 0.00018 -1.45006 D37 -1.01344 0.00000 0.00000 0.00003 0.00003 -1.01341 D38 0.99262 -0.00000 0.00000 0.00002 0.00002 0.99264 D39 -3.10239 -0.00000 0.00000 0.00004 0.00004 -3.10235 D40 -2.99990 -0.00000 0.00000 0.00001 0.00001 -2.99989 D41 -0.99384 -0.00000 0.00000 0.00000 0.00000 -0.99384 D42 1.19434 -0.00000 0.00000 0.00002 0.00002 1.19435 D43 1.09217 0.00000 0.00000 0.00002 0.00002 1.09220 D44 3.09824 0.00000 0.00000 0.00001 0.00001 3.09825 D45 -0.99677 -0.00000 0.00000 0.00003 0.00003 -0.99675 D46 0.95076 -0.00000 0.00000 -0.00008 -0.00008 0.95069 D47 -1.21259 0.00000 0.00000 -0.00006 -0.00006 -1.21265 D48 2.95698 0.00000 0.00000 -0.00005 -0.00005 2.95692 D49 -1.07898 -0.00000 0.00000 -0.00011 -0.00011 -1.07909 D50 3.04085 -0.00000 0.00000 -0.00010 -0.00010 3.04076 D51 0.92723 -0.00000 0.00000 -0.00009 -0.00009 0.92714 D52 3.11093 -0.00000 0.00000 -0.00014 -0.00014 3.11079 D53 0.94757 -0.00000 0.00000 -0.00012 -0.00012 0.94745 D54 -1.16605 -0.00000 0.00000 -0.00011 -0.00011 -1.16616 D55 -0.98725 -0.00001 0.00000 -0.00135 -0.00135 -0.98860 D56 -3.04627 -0.00000 0.00000 -0.00133 -0.00133 -3.04761 D57 1.18482 -0.00000 0.00000 -0.00133 -0.00133 1.18349 D58 -1.03195 0.00000 0.00000 0.00006 0.00006 -1.03188 D59 1.08975 -0.00000 0.00000 0.00004 0.00004 1.08979 D60 -3.10155 0.00000 0.00000 0.00006 0.00006 -3.10148 D61 -2.90846 0.00000 0.00000 0.00011 0.00011 -2.90836 D62 1.21380 0.00000 0.00000 0.00011 0.00011 1.21391 D63 -0.80543 -0.00000 0.00000 0.00008 0.00008 -0.80535 D64 1.04055 0.00000 0.00000 -0.00002 -0.00002 1.04054 D65 -3.12796 0.00000 0.00000 -0.00005 -0.00005 -3.12801 D66 -1.03920 -0.00000 0.00000 -0.00011 -0.00011 -1.03932 D67 -1.20571 -0.00000 0.00000 -0.00011 -0.00011 -1.20582 D68 0.96414 -0.00000 0.00000 -0.00013 -0.00013 0.96401 D69 3.02099 -0.00000 0.00000 -0.00011 -0.00011 3.02088 D70 3.06650 -0.00000 0.00000 -0.00005 -0.00005 3.06645 D71 -1.04685 -0.00000 0.00000 -0.00006 -0.00006 -1.04691 D72 1.01001 -0.00000 0.00000 -0.00005 -0.00005 1.00995 D73 0.96031 0.00000 0.00000 -0.00001 -0.00001 0.96031 D74 3.13016 0.00000 0.00000 -0.00002 -0.00002 3.13014 D75 -1.09617 0.00000 0.00000 -0.00001 -0.00001 -1.09619 D76 0.94498 0.00000 0.00000 0.00070 0.00070 0.94569 D77 -1.19507 0.00000 0.00000 0.00072 0.00072 -1.19435 D78 3.03086 0.00001 0.00000 0.00075 0.00075 3.03161 D79 -1.07775 0.00000 0.00000 0.00009 0.00009 -1.07765 D80 1.04571 0.00000 0.00000 0.00009 0.00009 1.04580 D81 3.11718 0.00000 0.00000 0.00010 0.00010 3.11728 D82 -3.09300 0.00000 0.00000 0.00003 0.00003 -3.09297 D83 0.04506 0.00000 0.00000 0.00005 0.00005 0.04511 D84 0.01197 -0.00000 0.00000 -0.00000 -0.00000 0.01197 D85 -3.13316 0.00000 0.00000 0.00002 0.00002 -3.13314 D86 3.09580 -0.00000 0.00000 -0.00005 -0.00005 3.09575 D87 -0.06893 -0.00000 0.00000 -0.00011 -0.00011 -0.06905 D88 -0.00809 -0.00000 0.00000 -0.00002 -0.00002 -0.00811 D89 3.11036 -0.00000 0.00000 -0.00008 -0.00008 3.11028 D90 -0.00630 0.00000 0.00000 0.00003 0.00003 -0.00627 D91 -3.14100 0.00000 0.00000 0.00003 0.00003 -3.14097 D92 3.13881 0.00000 0.00000 0.00001 0.00001 3.13882 D93 0.00411 -0.00000 0.00000 0.00001 0.00001 0.00411 D94 -0.00337 -0.00000 0.00000 -0.00004 -0.00004 -0.00340 D95 -3.13713 -0.00000 0.00000 0.00001 0.00001 -3.13711 D96 3.13122 -0.00000 0.00000 -0.00003 -0.00003 3.13119 D97 -0.00254 0.00000 0.00000 0.00001 0.00001 -0.00253 D98 0.00714 0.00000 0.00000 0.00001 0.00001 0.00715 D99 -3.12860 0.00000 0.00000 0.00001 0.00001 -3.12859 D100 3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14156 D101 0.00585 0.00000 0.00000 -0.00003 -0.00003 0.00581 D102 -0.00504 -0.00000 0.00000 -0.00047 -0.00047 -0.00551 D103 -3.13908 -0.00000 0.00000 -0.00043 -0.00043 -3.13951 D104 -0.00134 0.00000 0.00000 0.00002 0.00002 -0.00133 D105 -3.11970 0.00000 0.00000 0.00008 0.00008 -3.11963 D106 3.13423 -0.00000 0.00000 0.00002 0.00002 3.13425 D107 0.01587 0.00000 0.00000 0.00008 0.00008 0.01595 D108 -1.06470 0.00000 0.00000 0.00039 0.00039 -1.06431 D109 1.07188 0.00000 0.00000 0.00038 0.00038 1.07225 D110 -3.13812 0.00000 0.00000 0.00037 0.00037 -3.13775 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002357 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-3.005645D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4278 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5101 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5202 -DE/DX = 0.0 ! ! R4 R(1,42) 1.1023 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4366 -DE/DX = 0.0 ! ! R6 R(3,4) 1.452 -DE/DX = 0.0 ! ! R7 R(3,26) 1.5068 -DE/DX = 0.0 ! ! R8 R(3,41) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4261 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5165 -DE/DX = 0.0 ! ! R11 R(5,25) 1.0984 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5551 -DE/DX = 0.0 ! ! R13 R(6,22) 1.1016 -DE/DX = 0.0 ! ! R14 R(6,23) 1.4129 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4304 -DE/DX = 0.0 ! ! R16 R(7,16) 1.3957 -DE/DX = 0.0 ! ! R17 R(7,21) 1.098 -DE/DX = 0.0 ! ! R18 R(8,9) 1.444 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5267 -DE/DX = 0.0 ! ! R20 R(9,15) 1.0968 -DE/DX = 0.0 ! ! R21 R(10,11) 1.4175 -DE/DX = 0.0 ! ! R22 R(10,13) 1.1025 -DE/DX = 0.0 ! ! R23 R(10,14) 1.094 -DE/DX = 0.0 ! ! R24 R(11,12) 0.9725 -DE/DX = 0.0 ! ! R25 R(16,17) 1.4225 -DE/DX = 0.0 ! ! R26 R(17,18) 1.0965 -DE/DX = 0.0 ! ! R27 R(17,19) 1.0997 -DE/DX = 0.0 ! ! R28 R(17,20) 1.092 -DE/DX = 0.0 ! ! R29 R(23,24) 0.9705 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3951 -DE/DX = 0.0 ! ! R31 R(26,31) 1.4029 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3965 -DE/DX = 0.0 ! ! R33 R(27,40) 1.088 -DE/DX = 0.0 ! ! R34 R(28,29) 1.4 -DE/DX = 0.0 ! ! R35 R(28,39) 1.0839 -DE/DX = 0.0 ! ! R36 R(29,30) 1.4039 -DE/DX = 0.0 ! ! R37 R(29,34) 1.3634 -DE/DX = 0.0 ! ! R38 R(30,31) 1.3875 -DE/DX = 0.0 ! ! R39 R(30,33) 1.0855 -DE/DX = 0.0 ! ! R40 R(31,32) 1.0848 -DE/DX = 0.0 ! ! R41 R(34,35) 1.419 -DE/DX = 0.0 ! ! R42 R(35,36) 1.098 -DE/DX = 0.0 ! ! R43 R(35,37) 1.098 -DE/DX = 0.0 ! ! R44 R(35,38) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,5) 101.521 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.3237 -DE/DX = 0.0 ! ! A3 A(2,1,42) 109.2396 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.5144 -DE/DX = 0.0 ! ! A5 A(5,1,42) 109.5689 -DE/DX = 0.0 ! ! A6 A(9,1,42) 107.4228 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.311 -DE/DX = 0.0 ! ! A8 A(2,3,4) 106.9095 -DE/DX = 0.0 ! ! A9 A(2,3,26) 110.7556 -DE/DX = 0.0 ! ! A10 A(2,3,41) 109.9412 -DE/DX = 0.0 ! ! A11 A(4,3,26) 112.7715 -DE/DX = 0.0 ! ! A12 A(4,3,41) 105.5665 -DE/DX = 0.0 ! ! A13 A(26,3,41) 110.7023 -DE/DX = 0.0 ! ! A14 A(3,4,5) 105.7346 -DE/DX = 0.0 ! ! A15 A(1,5,4) 101.2125 -DE/DX = 0.0 ! ! A16 A(1,5,6) 108.7817 -DE/DX = 0.0 ! ! A17 A(1,5,25) 110.708 -DE/DX = 0.0 ! ! A18 A(4,5,6) 117.0031 -DE/DX = 0.0 ! ! A19 A(4,5,25) 110.163 -DE/DX = 0.0 ! ! A20 A(6,5,25) 108.7295 -DE/DX = 0.0 ! ! A21 A(5,6,7) 105.5645 -DE/DX = 0.0 ! ! A22 A(5,6,22) 109.1738 -DE/DX = 0.0 ! ! A23 A(5,6,23) 114.9361 -DE/DX = 0.0 ! ! A24 A(7,6,22) 107.1888 -DE/DX = 0.0 ! ! A25 A(7,6,23) 108.633 -DE/DX = 0.0 ! ! A26 A(22,6,23) 110.9378 -DE/DX = 0.0 ! ! A27 A(6,7,8) 111.9445 -DE/DX = 0.0 ! ! A28 A(6,7,16) 107.9721 -DE/DX = 0.0 ! ! A29 A(6,7,21) 109.928 -DE/DX = 0.0 ! ! A30 A(8,7,16) 112.1742 -DE/DX = 0.0 ! ! A31 A(8,7,21) 103.9128 -DE/DX = 0.0 ! ! A32 A(16,7,21) 110.9012 -DE/DX = 0.0 ! ! A33 A(7,8,9) 115.9475 -DE/DX = 0.0 ! ! A34 A(1,9,8) 104.2226 -DE/DX = 0.0 ! ! A35 A(1,9,10) 113.5262 -DE/DX = 0.0 ! ! A36 A(1,9,15) 110.7703 -DE/DX = 0.0 ! ! A37 A(8,9,10) 108.2837 -DE/DX = 0.0 ! ! A38 A(8,9,15) 110.7652 -DE/DX = 0.0 ! ! A39 A(10,9,15) 109.1656 -DE/DX = 0.0 ! ! A40 A(9,10,11) 110.8021 -DE/DX = 0.0 ! ! A41 A(9,10,13) 109.3473 -DE/DX = 0.0 ! ! A42 A(9,10,14) 109.7075 -DE/DX = 0.0 ! ! A43 A(11,10,13) 112.313 -DE/DX = 0.0 ! ! A44 A(11,10,14) 106.9222 -DE/DX = 0.0 ! ! A45 A(13,10,14) 107.6521 -DE/DX = 0.0 ! ! A46 A(10,11,12) 107.7618 -DE/DX = 0.0 ! ! A47 A(7,16,17) 113.924 -DE/DX = 0.0 ! ! A48 A(16,17,18) 111.6696 -DE/DX = 0.0 ! ! A49 A(16,17,19) 110.846 -DE/DX = 0.0 ! ! A50 A(16,17,20) 106.5502 -DE/DX = 0.0 ! ! A51 A(18,17,19) 108.9364 -DE/DX = 0.0 ! ! A52 A(18,17,20) 109.602 -DE/DX = 0.0 ! ! A53 A(19,17,20) 109.1866 -DE/DX = 0.0 ! ! A54 A(6,23,24) 106.7796 -DE/DX = 0.0 ! ! A55 A(3,26,27) 119.2865 -DE/DX = 0.0 ! ! A56 A(3,26,31) 122.0885 -DE/DX = 0.0 ! ! A57 A(27,26,31) 118.5902 -DE/DX = 0.0 ! ! A58 A(26,27,28) 121.4541 -DE/DX = 0.0 ! ! A59 A(26,27,40) 119.6143 -DE/DX = 0.0 ! ! A60 A(28,27,40) 118.9312 -DE/DX = 0.0 ! ! A61 A(27,28,29) 119.3579 -DE/DX = 0.0 ! ! A62 A(27,28,39) 119.5122 -DE/DX = 0.0 ! ! A63 A(29,28,39) 121.1286 -DE/DX = 0.0 ! ! A64 A(28,29,30) 119.6403 -DE/DX = 0.0 ! ! A65 A(28,29,34) 124.6952 -DE/DX = 0.0 ! ! A66 A(30,29,34) 115.663 -DE/DX = 0.0 ! ! A67 A(29,30,31) 120.2584 -DE/DX = 0.0 ! ! A68 A(29,30,33) 118.4532 -DE/DX = 0.0 ! ! A69 A(31,30,33) 121.2875 -DE/DX = 0.0 ! ! A70 A(26,31,30) 120.6953 -DE/DX = 0.0 ! ! A71 A(26,31,32) 119.4533 -DE/DX = 0.0 ! ! A72 A(30,31,32) 119.8381 -DE/DX = 0.0 ! ! A73 A(29,34,35) 118.3416 -DE/DX = 0.0 ! ! A74 A(34,35,36) 111.5667 -DE/DX = 0.0 ! ! A75 A(34,35,37) 111.5712 -DE/DX = 0.0 ! ! A76 A(34,35,38) 105.8911 -DE/DX = 0.0 ! ! A77 A(36,35,37) 109.176 -DE/DX = 0.0 ! ! A78 A(36,35,38) 109.2838 -DE/DX = 0.0 ! ! A79 A(37,35,38) 109.2697 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 36.6213 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 157.6957 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) -79.0489 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -43.8228 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -167.6246 -DE/DX = 0.0 ! ! D6 D(2,1,5,25) 72.9598 -DE/DX = 0.0 ! ! D7 D(9,1,5,4) -170.2118 -DE/DX = 0.0 ! ! D8 D(9,1,5,6) 65.9865 -DE/DX = 0.0 ! ! D9 D(9,1,5,25) -53.4291 -DE/DX = 0.0 ! ! D10 D(42,1,5,4) 71.6046 -DE/DX = 0.0 ! ! D11 D(42,1,5,6) -52.1972 -DE/DX = 0.0 ! ! D12 D(42,1,5,25) -171.6128 -DE/DX = 0.0 ! ! D13 D(2,1,9,8) -178.2473 -DE/DX = 0.0 ! ! D14 D(2,1,9,10) 64.1506 -DE/DX = 0.0 ! ! D15 D(2,1,9,15) -59.084 -DE/DX = 0.0 ! ! D16 D(5,1,9,8) -61.8929 -DE/DX = 0.0 ! ! D17 D(5,1,9,10) -179.495 -DE/DX = 0.0 ! ! D18 D(5,1,9,15) 57.2705 -DE/DX = 0.0 ! ! D19 D(42,1,9,8) 57.5948 -DE/DX = 0.0 ! ! D20 D(42,1,9,10) -60.0072 -DE/DX = 0.0 ! ! D21 D(42,1,9,15) 176.7582 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -16.2006 -DE/DX = 0.0 ! ! D23 D(1,2,3,26) -139.4192 -DE/DX = 0.0 ! ! D24 D(1,2,3,41) 97.9206 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -12.4001 -DE/DX = 0.0 ! ! D26 D(26,3,4,5) 109.5594 -DE/DX = 0.0 ! ! D27 D(41,3,4,5) -129.4476 -DE/DX = 0.0 ! ! D28 D(2,3,26,27) -152.2034 -DE/DX = 0.0 ! ! D29 D(2,3,26,31) 29.9733 -DE/DX = 0.0 ! ! D30 D(4,3,26,27) 88.0328 -DE/DX = 0.0 ! ! D31 D(4,3,26,31) -89.7906 -DE/DX = 0.0 ! ! D32 D(41,3,26,27) -29.9867 -DE/DX = 0.0 ! ! D33 D(41,3,26,31) 152.19 -DE/DX = 0.0 ! ! D34 D(3,4,5,1) 34.0994 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 152.0953 -DE/DX = 0.0 ! ! D36 D(3,4,5,25) -83.0821 -DE/DX = 0.0 ! ! D37 D(1,5,6,7) -58.0642 -DE/DX = 0.0 ! ! D38 D(1,5,6,22) 56.8741 -DE/DX = 0.0 ! ! D39 D(1,5,6,23) -177.7518 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -171.8811 -DE/DX = 0.0 ! ! D41 D(4,5,6,22) -56.9428 -DE/DX = 0.0 ! ! D42 D(4,5,6,23) 68.4314 -DE/DX = 0.0 ! ! D43 D(25,5,6,7) 62.5783 -DE/DX = 0.0 ! ! D44 D(25,5,6,22) 177.5166 -DE/DX = 0.0 ! ! D45 D(25,5,6,23) -57.1093 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 54.4705 -DE/DX = 0.0 ! ! D47 D(5,6,7,16) -69.4796 -DE/DX = 0.0 ! ! D48 D(5,6,7,21) 169.4193 -DE/DX = 0.0 ! ! D49 D(22,6,7,8) -61.8275 -DE/DX = 0.0 ! ! D50 D(22,6,7,16) 174.2224 -DE/DX = 0.0 ! ! D51 D(22,6,7,21) 53.1213 -DE/DX = 0.0 ! ! D52 D(23,6,7,8) 178.235 -DE/DX = 0.0 ! ! D53 D(23,6,7,16) 54.285 -DE/DX = 0.0 ! ! D54 D(23,6,7,21) -66.8162 -DE/DX = 0.0 ! ! D55 D(5,6,23,24) -56.6425 -DE/DX = 0.0 ! ! D56 D(7,6,23,24) -174.6149 -DE/DX = 0.0 ! ! D57 D(22,6,23,24) 67.8089 -DE/DX = 0.0 ! ! D58 D(6,7,8,9) -59.1226 -DE/DX = 0.0 ! ! D59 D(16,7,8,9) 62.4401 -DE/DX = 0.0 ! ! D60 D(21,7,8,9) -177.7018 -DE/DX = 0.0 ! ! D61 D(6,7,16,17) -166.6365 -DE/DX = 0.0 ! ! D62 D(8,7,16,17) 69.5521 -DE/DX = 0.0 ! ! D63 D(21,7,16,17) -46.1431 -DE/DX = 0.0 ! ! D64 D(7,8,9,1) 59.6183 -DE/DX = 0.0 ! ! D65 D(7,8,9,10) -179.2218 -DE/DX = 0.0 ! ! D66 D(7,8,9,15) -59.5485 -DE/DX = 0.0 ! ! D67 D(1,9,10,11) -69.0882 -DE/DX = 0.0 ! ! D68 D(1,9,10,13) 55.2338 -DE/DX = 0.0 ! ! D69 D(1,9,10,14) 173.0834 -DE/DX = 0.0 ! ! D70 D(8,9,10,11) 175.6945 -DE/DX = 0.0 ! ! D71 D(8,9,10,13) -59.9836 -DE/DX = 0.0 ! ! D72 D(8,9,10,14) 57.8661 -DE/DX = 0.0 ! ! D73 D(15,9,10,11) 55.0216 -DE/DX = 0.0 ! ! D74 D(15,9,10,13) 179.3435 -DE/DX = 0.0 ! ! D75 D(15,9,10,14) -62.8068 -DE/DX = 0.0 ! ! D76 D(9,10,11,12) 54.1839 -DE/DX = 0.0 ! ! D77 D(13,10,11,12) -68.431 -DE/DX = 0.0 ! ! D78 D(14,10,11,12) 173.6985 -DE/DX = 0.0 ! ! D79 D(7,16,17,18) -61.7451 -DE/DX = 0.0 ! ! D80 D(7,16,17,19) 59.92 -DE/DX = 0.0 ! ! D81 D(7,16,17,20) 178.6068 -DE/DX = 0.0 ! ! D82 D(3,26,27,28) -177.2142 -DE/DX = 0.0 ! ! D83 D(3,26,27,40) 2.5844 -DE/DX = 0.0 ! ! D84 D(31,26,27,28) 0.6856 -DE/DX = 0.0 ! ! D85 D(31,26,27,40) -179.5158 -DE/DX = 0.0 ! ! D86 D(3,26,31,30) 177.3734 -DE/DX = 0.0 ! ! D87 D(3,26,31,32) -3.9561 -DE/DX = 0.0 ! ! D88 D(27,26,31,30) -0.4646 -DE/DX = 0.0 ! ! D89 D(27,26,31,32) 178.2059 -DE/DX = 0.0 ! ! D90 D(26,27,28,29) -0.3591 -DE/DX = 0.0 ! ! D91 D(26,27,28,39) -179.9643 -DE/DX = 0.0 ! ! D92 D(40,27,28,29) 179.8409 -DE/DX = 0.0 ! ! D93 D(40,27,28,39) 0.2357 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -0.1949 -DE/DX = 0.0 ! ! D95 D(27,28,29,34) -179.7434 -DE/DX = 0.0 ! ! D96 D(39,28,29,30) 179.4038 -DE/DX = 0.0 ! ! D97 D(39,28,29,34) -0.1448 -DE/DX = 0.0 ! ! D98 D(28,29,30,31) 0.4098 -DE/DX = 0.0 ! ! D99 D(28,29,30,33) -179.2551 -DE/DX = 0.0 ! ! D100 D(34,29,30,31) 179.9979 -DE/DX = 0.0 ! ! D101 D(34,29,30,33) 0.3331 -DE/DX = 0.0 ! ! D102 D(28,29,34,35) -0.3159 -DE/DX = 0.0 ! ! D103 D(30,29,34,35) -179.8806 -DE/DX = 0.0 ! ! D104 D(29,30,31,26) -0.076 -DE/DX = 0.0 ! ! D105 D(29,30,31,32) -178.7414 -DE/DX = 0.0 ! ! D106 D(33,30,31,26) 179.5792 -DE/DX = 0.0 ! ! D107 D(33,30,31,32) 0.9138 -DE/DX = 0.0 ! ! D108 D(29,34,35,36) -60.9803 -DE/DX = 0.0 ! ! D109 D(29,34,35,37) 61.4357 -DE/DX = 0.0 ! ! D110 D(29,34,35,38) -179.7796 -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 0.112140D+01 0.285030D+01 0.950759D+01 x 0.101580D+01 0.258192D+01 0.861235D+01 y 0.198676D+00 0.504984D+00 0.168445D+01 z 0.431506D+00 0.109678D+01 0.365846D+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 0.178072D+03 0.263875D+02 0.293601D+02 aniso 0.961209D+02 0.142437D+02 0.158482D+02 xx 0.161615D+03 0.239489D+02 0.266467D+02 yx 0.713034D+01 0.105661D+01 0.117563D+01 yy 0.153559D+03 0.227551D+02 0.253184D+02 zx 0.374898D+02 0.555541D+01 0.618123D+01 zy -0.186624D+02 -0.276548D+01 -0.307701D+01 zz 0.219042D+03 0.324587D+02 0.361152D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.15198045 0.12404490 -0.16349483 8 -2.62520942 -0.18776363 0.86864871 6 -2.24849576 -0.56566629 3.53062133 8 0.39919227 -1.19461759 3.88055582 6 1.36008778 -1.70970544 1.41599403 6 4.14983956 -1.22164139 0.97883376 6 4.56558371 -1.55673911 -1.91089226 8 2.90207095 0.00626618 -3.35870348 6 0.23346931 -0.40137009 -2.96143155 6 -1.22336970 1.39832243 -4.68246867 8 -3.85935826 0.95399857 -4.51033757 1 -4.32981738 1.05229541 -2.73660733 1 -0.72002799 3.36401133 -4.21010345 1 -0.68486707 1.06908985 -6.65108692 1 -0.28804427 -2.35401190 -3.42114147 8 4.27740626 -4.11529079 -2.48332304 6 5.15310648 -4.78944983 -4.93373923 1 4.10306635 -3.79947666 -6.42074201 1 7.17665411 -4.36318443 -5.13912011 1 4.86627970 -6.82437223 -5.12124070 1 6.45910565 -0.88966402 -2.43503231 1 4.57622933 0.76399325 1.43554989 8 5.79860367 -2.87409559 2.27516200 1 5.38357709 -2.74591189 4.05704299 1 0.93351431 -3.66806653 0.87674627 6 -4.00022697 -2.57999800 4.52164518 6 -4.75803319 -2.50237402 7.04546054 6 -6.29116959 -4.38404607 8.08143019 6 -7.09893406 -6.38658129 6.55285701 6 -6.36491292 -6.47105914 4.00487365 6 -4.83412053 -4.59036120 3.00788916 1 -4.30626986 -4.64768509 1.02788176 1 -7.03100688 -8.02781191 2.84701068 8 -8.60257961 -8.32279088 7.34562662 6 -9.41301075 -8.34076488 9.90177709 1 -7.80607631 -8.43898981 11.21072065 1 -10.55693371 -6.66894112 10.35115557 1 -10.57006998 -10.03472078 10.11549122 1 -6.84532809 -4.26386412 10.04955835 1 -4.14202437 -0.94961980 8.24400711 1 -2.53572122 1.22117162 4.54676302 1 0.50481912 2.06664709 0.20263722 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112140D+01 0.285030D+01 0.950759D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112140D+01 0.285030D+01 0.950759D+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 0.178072D+03 0.263875D+02 0.293601D+02 aniso 0.961209D+02 0.142437D+02 0.158482D+02 xx 0.176362D+03 0.261342D+02 0.290782D+02 yx 0.304320D+02 0.450956D+01 0.501756D+01 yy 0.162110D+03 0.240222D+02 0.267283D+02 zx -0.411421D+02 -0.609663D+01 -0.678341D+01 zy -0.132648D+02 -0.196564D+01 -0.218707D+01 zz 0.195744D+03 0.290063D+02 0.322738D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C15H20O7\ZDANOVSKAIA\23-Aug -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\4,5-sugar C15H20O7\\0,1\C,-0.1187483521,0.0581461789,0.027930 6528\O,-0.1381426317,0.1453280616,1.4528743672\C,1.2422752332,0.176350 1204,1.8497679054\O,2.0194790571,-0.278500582,0.7108211135\C,1.0768682 383,-0.834885763,-0.2033362304\C,1.4389064668,-0.7945410516,-1.6753767 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BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 3 hours 53 minutes 2.5 seconds. Elapsed time: 0 days 0 hours 19 minutes 26.8 seconds. File lengths (MBytes): RWF= 642 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 09:01:00 2020.