Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513758/Gau-18773.inp" -scrdir="/scratch/webmo-13362/513758/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18774. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- C15H20O7 anomer --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 6 B7 1 A6 2 D5 0 C 8 B8 6 A7 1 D6 0 C 9 B9 8 A8 6 D7 0 C 1 B10 2 A9 3 D8 0 O 11 B11 1 A10 2 D9 0 H 12 B12 11 A11 1 D10 0 H 11 B13 1 A12 2 D11 0 H 10 B14 11 A13 1 D12 0 O 10 B15 11 A14 1 D13 0 H 16 B16 10 A15 11 D14 0 H 9 B17 8 A16 6 D15 0 O 9 B18 8 A17 6 D16 0 C 19 B19 9 A18 8 D17 0 H 20 B20 19 A19 9 D18 0 H 20 B21 19 A20 9 D19 0 H 20 B22 19 A21 9 D20 0 H 5 B23 6 A22 1 D21 0 H 5 B24 6 A23 1 D22 0 C 3 B25 2 A24 1 D23 0 C 26 B26 3 A25 2 D24 0 C 27 B27 26 A26 3 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 26 B30 3 A29 2 D28 0 H 31 B31 26 A30 3 D29 0 H 30 B32 31 A31 26 D30 0 O 29 B33 30 A32 31 D31 0 C 34 B34 29 A33 30 D32 0 H 35 B35 34 A34 29 D33 0 H 35 B36 34 A35 29 D34 0 H 35 B37 34 A36 29 D35 0 H 28 B38 29 A37 30 D36 0 H 27 B39 26 A38 3 D37 0 H 3 B40 2 A39 1 D38 0 H 1 B41 2 A40 3 D39 0 Variables: B1 1.41546 B2 1.42105 B3 1.42375 B4 1.41863 B5 1.53708 B6 1.12235 B7 1.44488 B8 1.45014 B9 1.54237 B10 1.52895 B11 1.40676 B12 0.94246 B13 1.11777 B14 1.11677 B15 1.4083 B16 0.9434 B17 1.12311 B18 1.43479 B19 1.4178 B20 1.11523 B21 1.11479 B22 1.11461 B23 1.1173 B24 1.11739 B25 1.51696 B26 1.34326 B27 1.34233 B28 1.34787 B29 1.34759 B30 1.34268 B31 1.10336 B32 1.10364 B33 1.37564 B34 1.41519 B35 1.11624 B36 1.11592 B37 1.11525 B38 1.10207 B39 1.10347 B40 1.11921 B41 1.1189 A1 111.3629 A2 106.78761 A3 111.82075 A4 109.9126 A5 111.0307 A6 110.71603 A7 101.54203 A8 111.75567 A9 108.90373 A10 110.3118 A11 107.06672 A12 111.06198 A13 109.00517 A14 107.96164 A15 106.34734 A16 111.36742 A17 107.05439 A18 114.77714 A19 107.67205 A20 110.98321 A21 110.5964 A22 111.89999 A23 110.67936 A24 109.18377 A25 121.65488 A26 121.16217 A27 122.11024 A28 115.8331 A29 120.79791 A30 119.85993 A31 118.62788 A32 118.80761 A33 118.70501 A34 110.18769 A35 110.3939 A36 107.74743 A37 121.00838 A38 119.82993 A39 110.22787 A40 109.12015 D1 65.3466 D2 -65.64144 D3 -62.02636 D4 -61.20982 D5 173.59282 D6 69.31273 D7 -68.05668 D8 179.08564 D9 -65.49513 D10 63.72328 D11 54.18191 D12 67.52548 D13 -175.26493 D14 -50.81511 D15 55.22256 D16 168.20831 D17 66.72677 D18 -168.54707 D19 -49.85225 D20 73.95718 D21 67.99499 D22 -171.65705 D23 -175.03947 D24 114.51642 D25 -179.34871 D26 -0.3582 D27 0.83175 D28 -64.52875 D29 -0.17607 D30 -179.74285 D31 -179.52775 D32 173.76967 D33 -60.22515 D34 63.86499 D35 -178.25526 D36 -179.18803 D37 0.27029 D38 -53.96634 D39 59.53302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4155 estimate D2E/DX2 ! ! R2 R(1,6) 1.5371 estimate D2E/DX2 ! ! R3 R(1,11) 1.5289 estimate D2E/DX2 ! ! R4 R(1,42) 1.1189 estimate D2E/DX2 ! ! R5 R(2,3) 1.421 estimate D2E/DX2 ! ! R6 R(3,4) 1.4238 estimate D2E/DX2 ! ! R7 R(3,26) 1.517 estimate D2E/DX2 ! ! R8 R(3,41) 1.1192 estimate D2E/DX2 ! ! R9 R(4,5) 1.4186 estimate D2E/DX2 ! ! R10 R(5,6) 1.5453 estimate D2E/DX2 ! ! R11 R(5,24) 1.1173 estimate D2E/DX2 ! ! R12 R(5,25) 1.1174 estimate D2E/DX2 ! ! R13 R(6,7) 1.1224 estimate D2E/DX2 ! ! R14 R(6,8) 1.4449 estimate D2E/DX2 ! ! R15 R(8,9) 1.4501 estimate D2E/DX2 ! ! R16 R(9,10) 1.5424 estimate D2E/DX2 ! ! R17 R(9,18) 1.1231 estimate D2E/DX2 ! ! R18 R(9,19) 1.4348 estimate D2E/DX2 ! ! R19 R(10,11) 1.5306 estimate D2E/DX2 ! ! R20 R(10,15) 1.1168 estimate D2E/DX2 ! ! R21 R(10,16) 1.4083 estimate D2E/DX2 ! ! R22 R(11,12) 1.4068 estimate D2E/DX2 ! ! R23 R(11,14) 1.1178 estimate D2E/DX2 ! ! R24 R(12,13) 0.9425 estimate D2E/DX2 ! ! R25 R(16,17) 0.9434 estimate D2E/DX2 ! ! R26 R(19,20) 1.4178 estimate D2E/DX2 ! ! R27 R(20,21) 1.1152 estimate D2E/DX2 ! ! R28 R(20,22) 1.1148 estimate D2E/DX2 ! ! R29 R(20,23) 1.1146 estimate D2E/DX2 ! ! R30 R(26,27) 1.3433 estimate D2E/DX2 ! ! R31 R(26,31) 1.3427 estimate D2E/DX2 ! ! R32 R(27,28) 1.3423 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) 1.1021 estimate D2E/DX2 ! ! R36 R(29,30) 1.3476 estimate D2E/DX2 ! ! R37 R(29,34) 1.3756 estimate D2E/DX2 ! ! R38 R(30,31) 1.3413 estimate D2E/DX2 ! ! R39 R(30,33) 1.1036 estimate D2E/DX2 ! ! R40 R(31,32) 1.1034 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) 1.1159 estimate D2E/DX2 ! ! R44 R(35,38) 1.1153 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.9126 estimate D2E/DX2 ! ! A2 A(2,1,11) 108.9037 estimate D2E/DX2 ! ! A3 A(2,1,42) 109.1201 estimate D2E/DX2 ! ! A4 A(6,1,11) 108.6251 estimate D2E/DX2 ! ! A5 A(6,1,42) 110.6945 estimate D2E/DX2 ! ! A6 A(11,1,42) 109.5579 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3629 estimate D2E/DX2 ! ! A8 A(2,3,4) 106.7876 estimate D2E/DX2 ! ! A9 A(2,3,26) 109.1838 estimate D2E/DX2 ! ! A10 A(2,3,41) 110.2279 estimate D2E/DX2 ! ! A11 A(4,3,26) 110.6045 estimate D2E/DX2 ! ! A12 A(4,3,41) 109.8735 estimate D2E/DX2 ! ! A13 A(26,3,41) 110.108 estimate D2E/DX2 ! ! A14 A(3,4,5) 111.8207 estimate D2E/DX2 ! ! A15 A(4,5,6) 109.1883 estimate D2E/DX2 ! ! A16 A(4,5,24) 109.6235 estimate D2E/DX2 ! ! A17 A(4,5,25) 107.4714 estimate D2E/DX2 ! ! A18 A(6,5,24) 111.9 estimate D2E/DX2 ! ! A19 A(6,5,25) 110.6794 estimate D2E/DX2 ! ! A20 A(24,5,25) 107.8707 estimate D2E/DX2 ! ! A21 A(1,6,5) 106.4564 estimate D2E/DX2 ! ! A22 A(1,6,7) 111.0307 estimate D2E/DX2 ! ! A23 A(1,6,8) 110.716 estimate D2E/DX2 ! ! A24 A(5,6,7) 106.2168 estimate D2E/DX2 ! ! A25 A(5,6,8) 110.066 estimate D2E/DX2 ! ! A26 A(7,6,8) 112.1029 estimate D2E/DX2 ! ! A27 A(6,8,9) 101.542 estimate D2E/DX2 ! ! A28 A(8,9,10) 111.7557 estimate D2E/DX2 ! ! A29 A(8,9,18) 111.3674 estimate D2E/DX2 ! ! A30 A(8,9,19) 107.0544 estimate D2E/DX2 ! ! A31 A(10,9,18) 109.8501 estimate D2E/DX2 ! ! A32 A(10,9,19) 112.6072 estimate D2E/DX2 ! ! A33 A(18,9,19) 103.9346 estimate D2E/DX2 ! ! A34 A(9,10,11) 108.9012 estimate D2E/DX2 ! ! A35 A(9,10,15) 111.6247 estimate D2E/DX2 ! ! A36 A(9,10,16) 111.1492 estimate D2E/DX2 ! ! A37 A(11,10,15) 109.0052 estimate D2E/DX2 ! ! A38 A(11,10,16) 107.9616 estimate D2E/DX2 ! ! A39 A(15,10,16) 108.1091 estimate D2E/DX2 ! ! A40 A(1,11,10) 106.2365 estimate D2E/DX2 ! ! A41 A(1,11,12) 110.3118 estimate D2E/DX2 ! ! A42 A(1,11,14) 111.062 estimate D2E/DX2 ! ! A43 A(10,11,12) 109.6639 estimate D2E/DX2 ! ! A44 A(10,11,14) 111.6032 estimate D2E/DX2 ! ! A45 A(12,11,14) 107.972 estimate D2E/DX2 ! ! A46 A(11,12,13) 107.0667 estimate D2E/DX2 ! ! A47 A(10,16,17) 106.3473 estimate D2E/DX2 ! ! A48 A(9,19,20) 114.7771 estimate D2E/DX2 ! ! A49 A(19,20,21) 107.6721 estimate D2E/DX2 ! ! A50 A(19,20,22) 110.9832 estimate D2E/DX2 ! ! A51 A(19,20,23) 110.5964 estimate D2E/DX2 ! ! A52 A(21,20,22) 108.5687 estimate D2E/DX2 ! ! A53 A(21,20,23) 107.7575 estimate D2E/DX2 ! ! A54 A(22,20,23) 111.1219 estimate D2E/DX2 ! ! A55 A(3,26,27) 121.6549 estimate D2E/DX2 ! ! A56 A(3,26,31) 120.7979 estimate D2E/DX2 ! ! A57 A(27,26,31) 117.5406 estimate D2E/DX2 ! ! A58 A(26,27,28) 121.1622 estimate D2E/DX2 ! ! A59 A(26,27,40) 119.8299 estimate D2E/DX2 ! ! A60 A(28,27,40) 119.0068 estimate D2E/DX2 ! ! A61 A(27,28,29) 122.1102 estimate D2E/DX2 ! ! A62 A(27,28,39) 116.8814 estimate D2E/DX2 ! ! A63 A(29,28,39) 121.0084 estimate D2E/DX2 ! ! A64 A(28,29,30) 115.8331 estimate D2E/DX2 ! ! A65 A(28,29,34) 125.3473 estimate D2E/DX2 ! ! A66 A(30,29,34) 118.8076 estimate D2E/DX2 ! ! A67 A(29,30,31) 122.6046 estimate D2E/DX2 ! ! A68 A(29,30,33) 118.7674 estimate D2E/DX2 ! ! A69 A(31,30,33) 118.6279 estimate D2E/DX2 ! ! A70 A(26,31,30) 120.7435 estimate D2E/DX2 ! ! A71 A(26,31,32) 119.8599 estimate D2E/DX2 ! ! A72 A(30,31,32) 119.3956 estimate D2E/DX2 ! ! A73 A(29,34,35) 118.705 estimate D2E/DX2 ! ! A74 A(34,35,36) 110.1877 estimate D2E/DX2 ! ! A75 A(34,35,37) 110.3939 estimate D2E/DX2 ! ! A76 A(34,35,38) 107.7474 estimate D2E/DX2 ! ! A77 A(36,35,37) 111.8904 estimate D2E/DX2 ! ! A78 A(36,35,38) 108.3537 estimate D2E/DX2 ! ! A79 A(37,35,38) 108.1331 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -62.0264 estimate D2E/DX2 ! ! D2 D(11,1,2,3) 179.0856 estimate D2E/DX2 ! ! D3 D(42,1,2,3) 59.533 estimate D2E/DX2 ! ! D4 D(2,1,6,5) 53.9759 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -61.2098 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 173.5928 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 173.0348 estimate D2E/DX2 ! ! D8 D(11,1,6,7) 57.8491 estimate D2E/DX2 ! ! D9 D(11,1,6,8) -67.3482 estimate D2E/DX2 ! ! D10 D(42,1,6,5) -66.6378 estimate D2E/DX2 ! ! D11 D(42,1,6,7) 178.1765 estimate D2E/DX2 ! ! D12 D(42,1,6,8) 52.9791 estimate D2E/DX2 ! ! D13 D(2,1,11,10) 175.7206 estimate D2E/DX2 ! ! D14 D(2,1,11,12) -65.4951 estimate D2E/DX2 ! ! D15 D(2,1,11,14) 54.1819 estimate D2E/DX2 ! ! D16 D(6,1,11,10) 56.0302 estimate D2E/DX2 ! ! D17 D(6,1,11,12) 174.8145 estimate D2E/DX2 ! ! D18 D(6,1,11,14) -65.5085 estimate D2E/DX2 ! ! D19 D(42,1,11,10) -64.9992 estimate D2E/DX2 ! ! D20 D(42,1,11,12) 53.785 estimate D2E/DX2 ! ! D21 D(42,1,11,14) 173.462 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 65.3466 estimate D2E/DX2 ! ! D23 D(1,2,3,26) -175.0395 estimate D2E/DX2 ! ! D24 D(1,2,3,41) -53.9663 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -65.6414 estimate D2E/DX2 ! ! D26 D(26,3,4,5) 175.6663 estimate D2E/DX2 ! ! D27 D(41,3,4,5) 53.9008 estimate D2E/DX2 ! ! D28 D(2,3,26,27) 114.5164 estimate D2E/DX2 ! ! D29 D(2,3,26,31) -64.5287 estimate D2E/DX2 ! ! D30 D(4,3,26,27) -128.257 estimate D2E/DX2 ! ! D31 D(4,3,26,31) 52.6978 estimate D2E/DX2 ! ! D32 D(41,3,26,27) -6.6297 estimate D2E/DX2 ! ! D33 D(41,3,26,31) 174.3252 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 61.7327 estimate D2E/DX2 ! ! D35 D(3,4,5,24) -61.1801 estimate D2E/DX2 ! ! D36 D(3,4,5,25) -178.166 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -53.5487 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 64.8507 estimate D2E/DX2 ! ! D39 D(4,5,6,8) -173.587 estimate D2E/DX2 ! ! D40 D(24,5,6,1) 67.995 estimate D2E/DX2 ! ! D41 D(24,5,6,7) -173.6057 estimate D2E/DX2 ! ! D42 D(24,5,6,8) -52.0434 estimate D2E/DX2 ! ! D43 D(25,5,6,1) -171.6571 estimate D2E/DX2 ! ! D44 D(25,5,6,7) -53.2577 estimate D2E/DX2 ! ! D45 D(25,5,6,8) 68.3046 estimate D2E/DX2 ! ! D46 D(1,6,8,9) 69.3127 estimate D2E/DX2 ! ! D47 D(5,6,8,9) -173.2625 estimate D2E/DX2 ! ! D48 D(7,6,8,9) -55.277 estimate D2E/DX2 ! ! D49 D(6,8,9,10) -68.0567 estimate D2E/DX2 ! ! D50 D(6,8,9,18) 55.2226 estimate D2E/DX2 ! ! D51 D(6,8,9,19) 168.2083 estimate D2E/DX2 ! ! D52 D(8,9,10,11) 64.2644 estimate D2E/DX2 ! ! D53 D(8,9,10,15) -56.134 estimate D2E/DX2 ! ! D54 D(8,9,10,16) -176.9223 estimate D2E/DX2 ! ! D55 D(18,9,10,11) -59.8702 estimate D2E/DX2 ! ! D56 D(18,9,10,15) 179.7313 estimate D2E/DX2 ! ! D57 D(18,9,10,16) 58.943 estimate D2E/DX2 ! ! D58 D(19,9,10,11) -175.1895 estimate D2E/DX2 ! ! D59 D(19,9,10,15) 64.412 estimate D2E/DX2 ! ! D60 D(19,9,10,16) -56.3763 estimate D2E/DX2 ! ! D61 D(8,9,19,20) 66.7268 estimate D2E/DX2 ! ! D62 D(10,9,19,20) -56.4832 estimate D2E/DX2 ! ! D63 D(18,9,19,20) -175.3184 estimate D2E/DX2 ! ! D64 D(9,10,11,1) -54.4745 estimate D2E/DX2 ! ! D65 D(9,10,11,12) -173.6839 estimate D2E/DX2 ! ! D66 D(9,10,11,14) 66.7174 estimate D2E/DX2 ! ! D67 D(15,10,11,1) 67.5255 estimate D2E/DX2 ! ! D68 D(15,10,11,12) -51.684 estimate D2E/DX2 ! ! D69 D(15,10,11,14) -171.2826 estimate D2E/DX2 ! ! D70 D(16,10,11,1) -175.2649 estimate D2E/DX2 ! ! D71 D(16,10,11,12) 65.5256 estimate D2E/DX2 ! ! D72 D(16,10,11,14) -54.073 estimate D2E/DX2 ! ! D73 D(9,10,16,17) -170.191 estimate D2E/DX2 ! ! D74 D(11,10,16,17) -50.8151 estimate D2E/DX2 ! ! D75 D(15,10,16,17) 66.9724 estimate D2E/DX2 ! ! D76 D(1,11,12,13) 63.7233 estimate D2E/DX2 ! ! D77 D(10,11,12,13) -179.6052 estimate D2E/DX2 ! ! D78 D(14,11,12,13) -57.8058 estimate D2E/DX2 ! ! D79 D(9,19,20,21) -168.5471 estimate D2E/DX2 ! ! D80 D(9,19,20,22) -49.8523 estimate D2E/DX2 ! ! D81 D(9,19,20,23) 73.9572 estimate D2E/DX2 ! ! D82 D(3,26,27,28) -179.3487 estimate D2E/DX2 ! ! D83 D(3,26,27,40) 0.2703 estimate D2E/DX2 ! ! D84 D(31,26,27,28) -0.2737 estimate D2E/DX2 ! ! D85 D(31,26,27,40) 179.3453 estimate D2E/DX2 ! ! D86 D(3,26,31,30) 179.4714 estimate D2E/DX2 ! ! D87 D(3,26,31,32) -0.1761 estimate D2E/DX2 ! ! D88 D(27,26,31,30) 0.3881 estimate D2E/DX2 ! ! D89 D(27,26,31,32) -179.2594 estimate D2E/DX2 ! ! D90 D(26,27,28,29) -0.3582 estimate D2E/DX2 ! ! D91 D(26,27,28,39) 179.6608 estimate D2E/DX2 ! ! D92 D(40,27,28,29) -179.9803 estimate D2E/DX2 ! ! D93 D(40,27,28,39) 0.0387 estimate D2E/DX2 ! ! D94 D(27,28,29,30) 0.8317 estimate D2E/DX2 ! ! D95 D(27,28,29,34) 179.5534 estimate D2E/DX2 ! ! D96 D(39,28,29,30) -179.188 estimate D2E/DX2 ! ! D97 D(39,28,29,34) -0.4664 estimate D2E/DX2 ! ! D98 D(28,29,30,31) -0.7177 estimate D2E/DX2 ! ! D99 D(28,29,30,33) 179.1466 estimate D2E/DX2 ! ! D100 D(34,29,30,31) -179.5277 estimate D2E/DX2 ! ! D101 D(34,29,30,33) 0.3365 estimate D2E/DX2 ! ! D102 D(28,29,34,35) -4.9172 estimate D2E/DX2 ! ! D103 D(30,29,34,35) 173.7697 estimate D2E/DX2 ! ! D104 D(29,30,31,26) 0.1216 estimate D2E/DX2 ! ! D105 D(29,30,31,32) 179.7707 estimate D2E/DX2 ! ! D106 D(33,30,31,26) -179.7428 estimate D2E/DX2 ! ! D107 D(33,30,31,32) -0.0937 estimate D2E/DX2 ! ! D108 D(29,34,35,36) -60.2252 estimate D2E/DX2 ! ! D109 D(29,34,35,37) 63.865 estimate D2E/DX2 ! ! D110 D(29,34,35,38) -178.2553 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 1.415457 3 6 0 1.323411 0.000000 1.933108 4 8 0 1.913490 1.238829 1.553392 5 6 0 2.068771 1.339784 0.146899 6 6 0 0.677884 1.276330 -0.523507 7 1 0 0.125288 2.193186 -0.186328 8 8 0 0.821930 1.226021 -1.960313 9 6 0 -0.557154 1.338690 -2.394303 10 6 0 -1.378159 0.087675 -2.020400 11 6 0 -1.446298 -0.023083 -0.495347 12 8 0 -2.066331 -1.233584 -0.135867 13 1 0 -2.094467 -1.260978 0.805772 14 1 0 -2.037526 0.813414 -0.047979 15 1 0 -0.919943 -0.843632 -2.432563 16 8 0 -2.695952 0.180196 -2.508427 17 1 0 -3.174476 -0.532797 -2.117703 18 1 0 -1.045987 2.256497 -1.969985 19 8 0 -0.534842 1.581454 -3.808234 20 6 0 -0.049296 0.502081 -4.588847 21 1 0 0.115847 0.880820 -5.624710 22 1 0 0.921059 0.125508 -4.189639 23 1 0 -0.805811 -0.314743 -4.642119 24 1 0 2.743556 0.526318 -0.215464 25 1 0 2.565395 2.317747 -0.066446 26 6 0 1.267685 -0.123887 3.443975 27 6 0 1.748467 -1.204409 4.080897 28 6 0 1.682368 -1.309468 5.417475 29 6 0 1.141932 -0.343193 6.186246 30 6 0 0.656066 0.727733 5.528184 31 6 0 0.714213 0.843209 4.193102 32 1 0 0.296186 1.742017 3.708532 33 1 0 0.189642 1.541683 6.109519 34 8 0 1.032092 -0.384941 7.556857 35 6 0 1.420278 -1.565305 8.234224 36 1 0 0.804935 -2.429182 7.886294 37 1 0 2.512233 -1.750631 8.097947 38 1 0 1.227302 -1.412162 9.321928 39 1 0 2.093059 -2.228562 5.865982 40 1 0 2.201519 -2.026851 3.501267 41 1 0 1.908838 -0.849255 1.498737 42 1 0 0.536034 -0.911205 -0.366497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415457 0.000000 3 C 2.342717 1.421049 0.000000 4 O 2.758472 2.283674 1.423754 0.000000 5 C 2.469092 2.772016 2.353959 1.418635 0.000000 6 C 1.537077 2.418291 2.842655 2.416949 1.545328 7 H 2.204650 2.718728 3.276824 2.671159 2.148595 8 O 2.453879 3.684362 4.112583 3.679374 2.451102 9 C 2.799143 4.076369 4.904601 4.658149 3.654202 10 C 2.447248 3.702988 4.789195 4.993205 4.259846 11 C 1.528947 2.396556 3.683641 4.132545 3.824343 12 O 2.410376 2.863225 4.158454 4.980501 4.878652 13 H 2.574127 2.519638 3.813508 4.782436 4.952841 14 H 2.194415 2.637196 3.985254 4.284379 4.144481 15 H 2.734113 4.045401 4.980305 5.315339 4.511468 16 O 3.686846 4.764189 5.992911 6.234263 5.576557 17 H 3.853030 4.779581 6.076507 6.519433 6.010543 18 H 3.172808 4.200843 5.093129 4.712572 3.875987 19 O 4.158089 5.483977 6.238358 5.904130 4.741338 20 C 4.616496 6.025462 6.683735 6.490179 5.255021 21 H 5.694438 7.096000 7.704198 7.408430 6.110322 22 H 4.291523 5.681655 6.137236 5.933532 4.647287 23 H 4.722041 6.119038 6.918545 6.942085 5.825408 24 H 2.801880 3.234812 2.628722 2.079790 1.117304 25 H 3.457979 3.761547 3.303436 2.052539 1.117391 26 C 3.671966 2.395257 1.516961 2.418339 3.695237 27 C 4.600158 3.407683 2.498853 3.519222 4.695940 28 C 5.821864 4.534447 3.739568 4.634476 5.911583 29 C 6.300113 4.917541 4.270819 4.955949 6.337598 30 C 5.614342 4.227829 3.728205 4.200156 5.597193 31 C 4.336267 2.989383 2.487910 2.926235 4.295716 32 H 4.107987 2.894917 2.691086 2.741077 3.998634 33 H 6.303885 4.944387 4.593977 4.880745 6.254975 34 O 7.636719 6.239405 5.644430 6.281328 7.678336 35 C 8.501165 7.138834 6.493352 7.262227 8.617709 36 H 8.291109 6.958490 6.450595 7.401949 8.700611 37 H 8.657526 7.350625 6.517917 7.219873 8.542042 38 H 9.507829 8.124823 7.523170 8.237036 9.615738 39 H 6.614917 5.399495 4.585449 5.536558 6.741037 40 H 4.605831 3.647659 2.708934 3.813377 4.754329 41 H 2.571207 2.090892 1.119213 2.088804 2.577777 42 H 1.118905 2.071953 2.595851 3.194684 2.771248 6 7 8 9 10 6 C 0.000000 7 H 1.122354 0.000000 8 O 1.444885 2.137228 0.000000 9 C 2.242562 2.463949 1.450143 0.000000 10 C 2.807294 3.171333 2.477868 1.542366 0.000000 11 C 2.490264 2.734451 2.975104 2.500208 1.530587 12 O 3.739070 4.067984 4.209549 3.740954 2.402242 13 H 3.986333 4.224077 4.726708 4.400238 3.212353 14 H 2.795330 2.569178 3.464644 2.823589 2.202704 15 H 3.269830 3.919228 2.746016 2.212603 1.116770 16 O 4.064995 4.171771 3.710751 2.435075 1.408300 17 H 4.544786 4.695704 4.369150 3.229450 1.902948 18 H 2.454538 2.134789 2.133328 1.123109 2.194691 19 O 3.514717 3.732049 2.319908 1.434794 2.477683 20 C 4.201814 4.719374 2.862222 2.402885 2.921392 21 H 5.147289 5.594497 3.747735 3.331382 3.981480 22 H 3.850201 4.575483 2.488141 2.623005 3.161239 23 H 4.657878 5.197185 3.495079 2.801490 2.713473 24 H 2.219101 3.103969 2.688258 4.037570 4.520922 25 H 2.203668 2.446224 2.796117 4.015941 4.933840 26 C 4.248457 4.455670 5.588137 6.289250 6.074919 27 C 5.338610 5.691008 6.577361 7.328810 6.976467 28 C 6.556723 6.789381 7.848619 8.547051 8.163382 29 C 6.918019 6.933720 8.302485 8.907381 8.595669 30 C 6.076545 5.923253 7.506890 8.038095 7.844033 31 C 4.736594 4.620463 6.166253 6.727242 6.599732 32 H 4.274660 3.924626 5.716508 6.175391 6.193620 33 H 6.656262 6.329793 8.100717 8.538964 8.406409 34 O 8.256971 8.211330 9.654838 10.223610 9.887189 35 C 9.237094 9.311764 10.586695 11.194151 10.757365 36 H 9.190851 9.327135 10.503165 11.033714 10.451940 37 H 9.319700 9.480528 10.624791 11.360121 10.995247 38 H 10.220687 10.228387 11.593675 12.166410 11.733982 39 H 7.423783 7.749479 8.648746 9.379831 8.922405 40 H 5.425061 5.976438 6.504868 7.327680 6.911883 41 H 3.181640 3.908573 4.177698 5.101370 4.905763 42 H 2.197746 3.136626 2.681365 3.220107 2.719796 11 12 13 14 15 11 C 0.000000 12 O 1.406762 0.000000 13 H 1.909298 0.942458 0.000000 14 H 1.117773 2.049086 2.243934 0.000000 15 H 2.168677 2.596359 3.469942 3.111436 0.000000 16 O 2.378119 2.832708 3.663698 2.624556 2.051387 17 H 2.424552 2.376292 3.200528 2.718216 2.297537 18 H 2.744320 4.072561 4.601823 2.599950 3.136984 19 O 3.792165 4.874031 5.639229 4.121585 2.814573 20 C 4.357081 5.187484 6.032663 4.966837 2.686733 21 H 5.437619 6.273755 7.129088 5.978418 3.773115 22 H 4.390245 5.215811 5.997489 5.136126 2.723203 23 H 4.206069 4.768594 5.677633 4.888352 2.274838 24 H 4.234979 5.122362 5.257739 4.792621 4.495945 25 H 4.664453 5.836921 5.939895 4.842545 5.266917 26 C 4.784780 5.016209 4.422347 4.898643 6.311691 27 C 5.704740 5.686355 5.049533 5.954240 7.048101 28 C 6.812106 6.700605 5.961093 6.943733 8.283243 29 C 7.172522 7.145268 6.345557 7.093113 8.876127 30 C 6.423907 6.583288 5.815632 6.193253 8.265984 31 C 5.234484 5.548375 4.877529 5.055663 7.029605 32 H 4.881027 5.405099 4.812402 4.518838 6.773301 33 H 6.982051 7.196969 6.418862 6.588280 8.938013 34 O 8.432754 8.336571 7.491325 8.288072 10.188687 35 C 9.316711 9.073307 8.223621 9.284913 10.944304 36 H 9.006069 8.603993 7.739834 9.030322 10.581493 37 H 9.617644 9.435374 8.639286 9.676298 11.112791 38 H 10.269204 10.016476 9.142314 10.168945 11.962522 39 H 7.606424 7.369715 6.639074 7.828812 8.936557 40 H 5.770145 5.663264 5.129108 6.215607 6.808368 41 H 3.989469 4.315276 4.083646 4.553086 4.843258 42 H 2.176006 2.632379 2.901050 3.114318 2.528451 16 17 18 19 20 16 O 0.000000 17 H 0.943403 0.000000 18 H 2.706166 3.511759 0.000000 19 O 2.885034 3.780955 2.023886 0.000000 20 C 3.381797 4.116343 3.306026 1.417800 0.000000 21 H 4.255386 5.012348 4.074232 2.052771 1.115225 22 H 3.989014 4.636776 3.652020 2.094014 1.114793 23 H 2.893137 3.468545 3.716082 2.089103 1.114609 24 H 5.913183 6.305818 4.520232 4.976867 5.189132 25 H 6.181761 6.728995 4.082805 4.914730 5.530404 26 C 7.157791 7.129675 6.350611 7.664974 8.164099 27 C 8.067786 7.944122 7.509994 8.672538 9.017124 28 C 9.176530 8.998392 8.644917 9.919030 10.315370 29 C 9.518435 9.360710 8.835693 10.315302 10.873644 30 C 8.724846 8.644165 7.839429 9.450704 10.144100 31 C 7.548464 7.539334 6.563485 8.131822 8.821675 32 H 7.074090 7.152992 5.857616 7.564269 8.396624 33 H 9.189629 9.127318 8.204640 9.944259 10.751414 34 O 10.748378 10.550554 10.102293 11.639900 12.225969 35 C 11.635921 11.372785 11.172041 12.599420 13.071529 36 H 11.274542 10.932153 11.069225 12.435522 12.843332 37 H 11.972821 11.755054 11.405317 12.733601 13.137385 38 H 12.565222 12.288779 12.088597 13.581901 14.099776 39 H 9.943212 9.713999 9.558856 10.724390 11.015877 40 H 8.060565 7.918734 7.669939 8.598625 8.769927 41 H 6.190414 6.246508 5.514410 6.328021 6.535983 42 H 4.027996 4.120413 3.886940 4.382428 4.490905 21 22 23 24 25 21 H 0.000000 22 H 1.810606 0.000000 23 H 1.801196 1.838652 0.000000 24 H 6.024158 4.390468 5.735910 0.000000 25 H 6.241742 4.950805 6.263531 1.806423 0.000000 26 C 9.196587 7.645548 8.349894 3.999056 4.468633 27 C 10.060439 8.417543 9.132735 4.737545 5.502127 28 C 11.365791 9.743479 10.410377 6.018823 6.633989 29 C 11.918462 10.388813 11.002182 6.656060 6.942838 30 C 11.167019 9.740070 10.327580 6.114545 6.121565 31 C 9.836102 8.415951 9.039495 4.863548 4.872873 32 H 9.374625 8.086079 8.670527 4.781766 4.441985 33 H 11.753055 10.421764 10.956047 6.896292 6.662508 34 O 13.273860 11.758105 12.336849 8.010522 8.232270 35 C 14.133475 12.548323 13.127056 8.804724 9.235285 36 H 13.927606 12.343747 12.807283 8.839215 9.427546 37 H 14.176689 12.531420 13.243129 8.622691 9.122052 38 H 15.162291 13.602229 14.153886 9.849800 10.190401 39 H 12.067047 10.393783 11.067355 6.707942 7.489040 40 H 9.802451 8.088403 8.848169 4.541648 5.633517 41 H 7.546620 5.855210 6.735365 2.351050 3.593155 42 H 5.571060 3.979878 4.520759 2.638643 3.825502 26 27 28 29 30 26 C 0.000000 27 C 1.343260 0.000000 28 C 2.339288 1.342329 0.000000 29 C 2.753899 2.354160 1.347874 0.000000 30 C 2.333080 2.649745 2.283799 1.347588 0.000000 31 C 1.342683 2.296739 2.659028 2.358625 1.341327 32 H 2.120236 3.305935 3.762120 3.347007 2.114101 33 H 3.322864 3.753167 3.291841 2.113173 1.103638 34 O 4.127887 3.642392 2.419620 1.375639 2.344131 35 C 5.004743 4.181875 2.840461 2.401093 3.628318 36 H 5.026204 4.107478 2.849336 2.712026 3.943217 37 H 5.084747 4.125335 2.840463 2.741023 4.023844 38 H 6.017608 5.270975 3.932223 3.313983 4.392943 39 H 3.313158 2.086663 1.102071 2.135843 3.304351 40 H 2.120519 1.103466 2.110926 3.341637 3.752939 41 H 2.172829 2.611399 3.952163 4.776713 4.504750 42 H 3.959152 4.619012 5.909910 6.605164 6.119460 31 32 33 34 35 31 C 0.000000 32 H 1.103364 0.000000 33 H 2.106109 2.411685 0.000000 34 O 3.595030 4.458151 2.552722 0.000000 35 C 4.757113 5.716979 3.960077 1.415194 0.000000 36 H 4.935224 5.925490 4.393551 2.083039 1.116237 37 H 5.020825 6.031287 4.493062 2.085355 1.115922 38 H 5.626260 6.505847 4.485701 2.051528 1.115254 39 H 3.759723 4.863008 4.230491 2.717287 2.549728 40 H 3.305746 4.228194 4.856446 4.528933 4.819153 41 H 3.398701 3.768094 5.470972 6.138818 6.791039 42 H 4.888728 4.868571 6.933645 7.956291 8.670763 36 37 38 39 40 36 H 0.000000 37 H 1.849350 0.000000 38 H 1.809355 1.806582 0.000000 39 H 2.404408 2.320731 3.655080 0.000000 40 H 4.619608 4.615442 5.933551 2.375779 0.000000 41 H 6.672006 6.687760 7.872971 4.583585 2.341479 42 H 8.395542 8.732515 9.725965 6.557709 4.356387 41 42 41 H 0.000000 42 H 2.316792 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 -1.304606 0.195050 0.297913 2 8 0 0.063603 0.363833 -0.023077 3 6 0 0.847449 -0.714893 0.468161 4 8 0 0.432642 -1.879562 -0.237925 5 6 0 -0.907834 -2.230871 0.065771 6 6 0 -1.844869 -1.080922 -0.367380 7 1 0 -1.766207 -1.016633 -1.485127 8 8 0 -3.195788 -1.351574 0.067889 9 6 0 -3.926530 -0.270455 -0.564655 10 6 0 -3.565092 1.098530 0.047011 11 6 0 -2.089969 1.393717 -0.235080 12 8 0 -1.705122 2.567815 0.437499 13 1 0 -0.797090 2.717854 0.234539 14 1 0 -1.901775 1.544063 -1.326591 15 1 0 -3.734420 1.113758 1.150764 16 8 0 -4.332106 2.130325 -0.527793 17 1 0 -3.956689 2.940874 -0.224345 18 1 0 -3.750112 -0.251191 -1.673654 19 8 0 -5.322613 -0.577994 -0.442169 20 6 0 -5.821423 -0.557239 0.884826 21 1 0 -6.840580 -1.009832 0.870523 22 1 0 -5.174749 -1.160147 1.563854 23 1 0 -5.920129 0.491127 1.250257 24 1 0 -0.999202 -2.454443 1.156659 25 1 0 -1.145168 -3.166528 -0.497062 26 6 0 2.313363 -0.425621 0.206267 27 6 0 3.183913 -0.231164 1.210597 28 6 0 4.476488 0.036980 0.967292 29 6 0 4.967992 0.117885 -0.285163 30 6 0 4.077269 -0.069980 -1.278798 31 6 0 2.782973 -0.336229 -1.048433 32 1 0 2.098677 -0.476993 -1.902446 33 1 0 4.424862 -0.000091 -2.323935 34 8 0 6.275194 0.396561 -0.610656 35 6 0 7.179041 0.724870 0.427635 36 1 0 6.832367 1.639648 0.965208 37 1 0 7.307263 -0.140987 1.119829 38 1 0 8.167573 0.945351 -0.039255 39 1 0 5.127204 0.189768 1.843525 40 1 0 2.836298 -0.285138 2.256488 41 1 0 0.672367 -0.852400 1.565009 42 1 0 -1.415950 0.138751 1.409840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8527304 0.1089285 0.1020946 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1905.9480071001 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 370 RedAO= T EigKep= 2.89D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.09621330 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0084 ********************************************************************** 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 -- -19.17989 -19.17266 -19.16785 -19.16212 -19.15640 Alpha occ. eigenvalues -- -19.14955 -19.14358 -10.29778 -10.29448 -10.25038 Alpha occ. eigenvalues -- -10.25037 -10.24684 -10.24648 -10.24586 -10.24544 Alpha occ. eigenvalues -- -10.24242 -10.22481 -10.18840 -10.18371 -10.18282 Alpha occ. eigenvalues -- -10.18247 -10.17843 -1.09076 -1.06752 -1.06460 Alpha occ. eigenvalues -- -1.04973 -1.02594 -1.01320 -1.00622 -0.88595 Alpha occ. eigenvalues -- -0.81088 -0.78091 -0.76679 -0.75950 -0.71365 Alpha occ. eigenvalues -- -0.70169 -0.67583 -0.66549 -0.63470 -0.62343 Alpha occ. eigenvalues -- -0.60149 -0.59576 -0.58105 -0.54893 -0.54188 Alpha occ. eigenvalues -- -0.52847 -0.51286 -0.51128 -0.51059 -0.49269 Alpha occ. eigenvalues -- -0.48315 -0.47297 -0.46996 -0.46570 -0.45518 Alpha occ. eigenvalues -- -0.44654 -0.44412 -0.43245 -0.42857 -0.42450 Alpha occ. eigenvalues -- -0.41723 -0.41386 -0.40892 -0.39414 -0.39272 Alpha occ. eigenvalues -- -0.37870 -0.36926 -0.35635 -0.35496 -0.34545 Alpha occ. eigenvalues -- -0.34046 -0.33452 -0.32868 -0.32372 -0.31913 Alpha occ. eigenvalues -- -0.29179 -0.28857 -0.28046 -0.27008 -0.26193 Alpha occ. eigenvalues -- -0.26140 -0.25297 -0.23214 Alpha virt. eigenvalues -- 0.00664 0.00769 0.06105 0.07193 0.07970 Alpha virt. eigenvalues -- 0.08989 0.09924 0.10204 0.10494 0.11236 Alpha virt. eigenvalues -- 0.12292 0.12740 0.13366 0.13692 0.14175 Alpha virt. eigenvalues -- 0.14455 0.15558 0.15854 0.16063 0.16425 Alpha virt. eigenvalues -- 0.16910 0.17120 0.17526 0.18569 0.18828 Alpha virt. eigenvalues -- 0.19270 0.20299 0.20829 0.21298 0.21608 Alpha virt. eigenvalues -- 0.22588 0.24503 0.24754 0.25927 0.26323 Alpha virt. eigenvalues -- 0.26562 0.28441 0.29510 0.30437 0.31943 Alpha virt. eigenvalues -- 0.33380 0.33937 0.36225 0.38121 0.39357 Alpha virt. eigenvalues -- 0.47227 0.49674 0.51111 0.52039 0.52382 Alpha virt. eigenvalues -- 0.52792 0.53559 0.54271 0.54698 0.55273 Alpha virt. eigenvalues -- 0.55711 0.56462 0.56810 0.57231 0.57968 Alpha virt. eigenvalues -- 0.58476 0.59095 0.59850 0.61448 0.61654 Alpha virt. eigenvalues -- 0.62245 0.62551 0.63018 0.64290 0.64472 Alpha virt. eigenvalues -- 0.65061 0.65549 0.66973 0.68135 0.69341 Alpha virt. eigenvalues -- 0.70702 0.70974 0.72305 0.73265 0.73989 Alpha virt. eigenvalues -- 0.75443 0.77871 0.78413 0.78817 0.79997 Alpha virt. eigenvalues -- 0.80629 0.81331 0.82245 0.82331 0.82625 Alpha virt. eigenvalues -- 0.83132 0.83316 0.84154 0.84894 0.85411 Alpha virt. eigenvalues -- 0.85568 0.86495 0.87462 0.87643 0.88580 Alpha virt. eigenvalues -- 0.89272 0.90575 0.91343 0.91525 0.91699 Alpha virt. eigenvalues -- 0.94204 0.94453 0.95106 0.97063 0.97860 Alpha virt. eigenvalues -- 0.98152 0.99658 1.00740 1.01953 1.03589 Alpha virt. eigenvalues -- 1.03991 1.04339 1.05845 1.07384 1.08622 Alpha virt. eigenvalues -- 1.09588 1.13056 1.13756 1.16162 1.17631 Alpha virt. eigenvalues -- 1.18124 1.18319 1.19509 1.20710 1.21550 Alpha virt. eigenvalues -- 1.22256 1.23265 1.24127 1.25434 1.28376 Alpha virt. eigenvalues -- 1.29271 1.29443 1.29818 1.32885 1.34948 Alpha virt. eigenvalues -- 1.35773 1.36298 1.36770 1.40260 1.43590 Alpha virt. eigenvalues -- 1.44628 1.45338 1.46050 1.46565 1.48347 Alpha virt. eigenvalues -- 1.50563 1.51080 1.52176 1.53336 1.54889 Alpha virt. eigenvalues -- 1.55674 1.56876 1.58731 1.60769 1.62689 Alpha virt. eigenvalues -- 1.64631 1.66889 1.67523 1.68749 1.70537 Alpha virt. eigenvalues -- 1.70888 1.71361 1.72502 1.74322 1.76555 Alpha virt. eigenvalues -- 1.78104 1.80823 1.81605 1.82255 1.83480 Alpha virt. eigenvalues -- 1.84884 1.86198 1.87363 1.87598 1.88817 Alpha virt. eigenvalues -- 1.90250 1.90528 1.91920 1.93259 1.94656 Alpha virt. eigenvalues -- 1.96444 1.96758 1.99283 1.99675 2.00487 Alpha virt. eigenvalues -- 2.01183 2.01779 2.03998 2.04365 2.06468 Alpha virt. eigenvalues -- 2.07174 2.07316 2.07489 2.08742 2.09681 Alpha virt. eigenvalues -- 2.10019 2.10636 2.11225 2.12230 2.13508 Alpha virt. eigenvalues -- 2.14181 2.16862 2.17244 2.18196 2.19662 Alpha virt. eigenvalues -- 2.20085 2.23625 2.24909 2.25988 2.26422 Alpha virt. eigenvalues -- 2.27483 2.28103 2.28937 2.31674 2.32397 Alpha virt. eigenvalues -- 2.36192 2.36772 2.36909 2.39195 2.39290 Alpha virt. eigenvalues -- 2.40259 2.43296 2.46203 2.47458 2.51058 Alpha virt. eigenvalues -- 2.52780 2.53031 2.53617 2.55830 2.57716 Alpha virt. eigenvalues -- 2.58596 2.60690 2.62776 2.62950 2.64157 Alpha virt. eigenvalues -- 2.67554 2.68679 2.69970 2.71948 2.74403 Alpha virt. eigenvalues -- 2.75985 2.78102 2.80476 2.83027 2.83730 Alpha virt. eigenvalues -- 2.85960 2.86656 2.87796 2.90029 2.93674 Alpha virt. eigenvalues -- 2.97041 2.97442 3.01549 3.01964 3.03697 Alpha virt. eigenvalues -- 3.05649 3.10864 3.18951 3.25853 3.56854 Alpha virt. eigenvalues -- 3.78808 3.91658 3.92615 4.00748 4.07215 Alpha virt. eigenvalues -- 4.12399 4.14418 4.16629 4.19542 4.23434 Alpha virt. eigenvalues -- 4.24398 4.25542 4.32246 4.36556 4.39186 Alpha virt. eigenvalues -- 4.40341 4.47604 4.55421 4.61706 4.70020 Alpha virt. eigenvalues -- 4.73230 4.83922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102590 0.173918 -0.018983 -0.005381 -0.036054 0.266169 2 O 0.173918 8.401077 0.184922 -0.067673 -0.005181 -0.028847 3 C -0.018983 0.184922 4.818613 0.197069 -0.027602 -0.020072 4 O -0.005381 -0.067673 0.197069 8.298379 0.230536 -0.033220 5 C -0.036054 -0.005181 -0.027602 0.230536 4.930113 0.332796 6 C 0.266169 -0.028847 -0.020072 -0.033220 0.332796 5.063545 7 H -0.061485 0.004489 0.000758 0.003803 -0.043936 0.350721 8 O -0.031820 0.001281 0.000226 0.000970 -0.026227 0.171099 9 C -0.016073 0.000249 -0.000038 -0.000031 0.002999 -0.023107 10 C -0.036381 0.002425 -0.000054 0.000009 0.000045 -0.008369 11 C 0.300374 -0.031485 0.002745 -0.000199 0.003525 -0.035599 12 O -0.041347 -0.001480 0.000026 -0.000001 -0.000075 0.004359 13 H -0.009821 0.012961 -0.000152 0.000019 -0.000003 0.000501 14 H -0.048027 -0.000781 -0.000102 -0.000028 -0.000164 -0.003006 15 H -0.003093 -0.000083 0.000004 0.000000 -0.000012 0.000636 16 O 0.004986 -0.000013 0.000000 -0.000000 0.000000 -0.000067 17 H 0.000844 -0.000005 0.000000 0.000000 0.000000 -0.000060 18 H -0.001590 0.000034 -0.000002 -0.000005 0.000020 -0.011894 19 O -0.000014 0.000000 0.000000 0.000000 -0.000080 0.002408 20 C -0.000008 0.000000 -0.000000 0.000000 0.000004 0.000220 21 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000006 22 H 0.000019 -0.000000 -0.000000 -0.000000 0.000027 -0.000492 23 H -0.000009 0.000000 0.000000 0.000000 -0.000000 0.000029 24 H -0.011227 -0.001055 -0.008138 -0.038071 0.351621 -0.046911 25 H 0.004515 -0.000373 0.004351 -0.031142 0.370671 -0.032887 26 C 0.005370 -0.037086 0.347743 -0.031898 0.005093 -0.000191 27 C -0.000024 0.000486 -0.043284 0.001042 -0.000075 -0.000008 28 C 0.000003 -0.000139 0.008681 -0.000120 0.000003 0.000000 29 C 0.000000 0.000008 0.000700 0.000004 0.000000 0.000000 30 C -0.000000 0.000202 0.007247 0.000300 -0.000001 0.000001 31 C -0.000266 0.001075 -0.050152 0.000592 -0.000221 0.000004 32 H -0.000239 0.003046 -0.009884 0.005702 -0.000326 0.000032 33 H -0.000000 -0.000000 -0.000209 -0.000001 -0.000000 -0.000000 34 O 0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000000 35 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000001 -0.000229 0.000001 -0.000000 0.000000 40 H -0.000023 0.000131 -0.011946 0.000087 -0.000020 -0.000001 41 H -0.011601 -0.052984 0.348429 -0.053500 -0.009920 -0.002023 42 H 0.344056 -0.043252 -0.007037 -0.001472 -0.007702 -0.052565 7 8 9 10 11 12 1 C -0.061485 -0.031820 -0.016073 -0.036381 0.300374 -0.041347 2 O 0.004489 0.001281 0.000249 0.002425 -0.031485 -0.001480 3 C 0.000758 0.000226 -0.000038 -0.000054 0.002745 0.000026 4 O 0.003803 0.000970 -0.000031 0.000009 -0.000199 -0.000001 5 C -0.043936 -0.026227 0.002999 0.000045 0.003525 -0.000075 6 C 0.350721 0.171099 -0.023107 -0.008369 -0.035599 0.004359 7 H 0.630270 -0.034308 -0.009281 -0.002341 -0.006935 -0.000012 8 O -0.034308 8.342498 0.183578 -0.038172 -0.005986 -0.000042 9 C -0.009281 0.183578 4.727398 0.271828 -0.019975 0.001664 10 C -0.002341 -0.038172 0.271828 5.040774 0.308516 -0.037201 11 C -0.006935 -0.005986 -0.019975 0.308516 5.002845 0.214188 12 O -0.000012 -0.000042 0.001664 -0.037201 0.214188 8.293548 13 H 0.000002 -0.000002 -0.000198 0.006757 -0.024624 0.243700 14 H 0.004774 0.000228 -0.004099 -0.041910 0.358005 -0.044286 15 H 0.000150 0.001470 -0.044933 0.348900 -0.048078 0.000300 16 O 0.000030 0.001047 -0.031079 0.213659 -0.035237 -0.003639 17 H -0.000006 -0.000090 0.005730 -0.029216 -0.009578 0.017329 18 H 0.014422 -0.038579 0.368400 -0.065333 -0.006560 -0.000089 19 O 0.000152 -0.047273 0.283797 -0.036625 0.002712 -0.000008 20 C -0.000006 -0.006183 -0.035411 -0.008640 0.000130 -0.000003 21 H 0.000001 0.000018 0.004625 0.000009 -0.000004 -0.000000 22 H 0.000015 0.012455 -0.009847 -0.001703 0.000035 -0.000000 23 H 0.000001 -0.000492 -0.006895 0.003455 -0.000113 0.000010 24 H 0.006154 0.003632 -0.000049 -0.000015 0.000004 -0.000000 25 H -0.006958 0.002516 -0.000160 0.000008 -0.000115 0.000000 26 C -0.000109 -0.000001 0.000000 0.000000 -0.000205 0.000002 27 C 0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000001 28 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 31 C 0.000034 0.000000 0.000000 0.000000 -0.000014 0.000001 32 H 0.000164 0.000000 0.000000 0.000000 0.000003 -0.000000 33 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 34 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000361 0.000054 0.000000 0.000037 0.000081 -0.000015 42 H 0.006053 0.004038 -0.000132 -0.004124 -0.038563 0.001205 13 14 15 16 17 18 1 C -0.009821 -0.048027 -0.003093 0.004986 0.000844 -0.001590 2 O 0.012961 -0.000781 -0.000083 -0.000013 -0.000005 0.000034 3 C -0.000152 -0.000102 0.000004 0.000000 0.000000 -0.000002 4 O 0.000019 -0.000028 0.000000 -0.000000 0.000000 -0.000005 5 C -0.000003 -0.000164 -0.000012 0.000000 0.000000 0.000020 6 C 0.000501 -0.003006 0.000636 -0.000067 -0.000060 -0.011894 7 H 0.000002 0.004774 0.000150 0.000030 -0.000006 0.014422 8 O -0.000002 0.000228 0.001470 0.001047 -0.000090 -0.038579 9 C -0.000198 -0.004099 -0.044933 -0.031079 0.005730 0.368400 10 C 0.006757 -0.041910 0.348900 0.213659 -0.029216 -0.065333 11 C -0.024624 0.358005 -0.048078 -0.035237 -0.009578 -0.006560 12 O 0.243700 -0.044286 0.000300 -0.003639 0.017329 -0.000089 13 H 0.361799 -0.003376 -0.000242 -0.000086 -0.000678 0.000003 14 H -0.003376 0.630199 0.006299 0.000818 -0.000308 0.004828 15 H -0.000242 0.006299 0.638657 -0.044047 -0.001966 0.005382 16 O -0.000086 0.000818 -0.044047 8.278211 0.242031 0.004120 17 H -0.000678 -0.000308 -0.001966 0.242031 0.364365 -0.000393 18 H 0.000003 0.004828 0.005382 0.004120 -0.000393 0.614862 19 O 0.000001 -0.000047 -0.004925 0.002464 -0.000067 -0.038897 20 C 0.000000 0.000004 0.005490 -0.001918 -0.000033 0.005938 21 H 0.000000 0.000000 -0.000020 -0.000014 -0.000001 -0.000110 22 H 0.000000 -0.000001 0.000523 0.000130 0.000004 0.000146 23 H -0.000000 -0.000011 -0.001874 0.004363 -0.000038 -0.000243 24 H 0.000000 -0.000001 -0.000010 0.000000 0.000000 0.000008 25 H 0.000000 0.000006 0.000002 -0.000000 -0.000000 -0.000021 26 C 0.000021 -0.000016 -0.000000 -0.000000 0.000000 -0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 30 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000011 0.000008 -0.000000 -0.000000 -0.000000 -0.000000 32 H 0.000001 0.000013 -0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 34 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000045 0.000019 -0.000008 -0.000000 -0.000000 -0.000002 42 H -0.000232 0.006162 0.005285 -0.000025 -0.000002 0.000198 19 20 21 22 23 24 1 C -0.000014 -0.000008 0.000001 0.000019 -0.000009 -0.011227 2 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.001055 3 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.008138 4 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.038071 5 C -0.000080 0.000004 -0.000000 0.000027 -0.000000 0.351621 6 C 0.002408 0.000220 -0.000006 -0.000492 0.000029 -0.046911 7 H 0.000152 -0.000006 0.000001 0.000015 0.000001 0.006154 8 O -0.047273 -0.006183 0.000018 0.012455 -0.000492 0.003632 9 C 0.283797 -0.035411 0.004625 -0.009847 -0.006895 -0.000049 10 C -0.036625 -0.008640 0.000009 -0.001703 0.003455 -0.000015 11 C 0.002712 0.000130 -0.000004 0.000035 -0.000113 0.000004 12 O -0.000008 -0.000003 -0.000000 -0.000000 0.000010 -0.000000 13 H 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000047 0.000004 0.000000 -0.000001 -0.000011 -0.000001 15 H -0.004925 0.005490 -0.000020 0.000523 -0.001874 -0.000010 16 O 0.002464 -0.001918 -0.000014 0.000130 0.004363 0.000000 17 H -0.000067 -0.000033 -0.000001 0.000004 -0.000038 0.000000 18 H -0.038897 0.005938 -0.000110 0.000146 -0.000243 0.000008 19 O 8.175673 0.243584 -0.032139 -0.036202 -0.040215 0.000002 20 C 0.243584 4.910006 0.380494 0.360915 0.360087 -0.000006 21 H -0.032139 0.380494 0.558685 -0.031010 -0.036215 0.000000 22 H -0.036202 0.360915 -0.031010 0.598936 -0.042941 0.000019 23 H -0.040215 0.360087 -0.036215 -0.042941 0.615735 0.000000 24 H 0.000002 -0.000006 0.000000 0.000019 0.000000 0.626857 25 H -0.000000 0.000001 -0.000000 -0.000001 0.000000 -0.036784 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000346 27 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000027 28 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 30 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000105 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000023 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000003 41 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.014413 42 H -0.000003 -0.000017 0.000000 0.000053 -0.000012 0.005368 25 26 27 28 29 30 1 C 0.004515 0.005370 -0.000024 0.000003 0.000000 -0.000000 2 O -0.000373 -0.037086 0.000486 -0.000139 0.000008 0.000202 3 C 0.004351 0.347743 -0.043284 0.008681 0.000700 0.007247 4 O -0.031142 -0.031898 0.001042 -0.000120 0.000004 0.000300 5 C 0.370671 0.005093 -0.000075 0.000003 0.000000 -0.000001 6 C -0.032887 -0.000191 -0.000008 0.000000 0.000000 0.000001 7 H -0.006958 -0.000109 0.000000 -0.000000 0.000000 0.000001 8 O 0.002516 -0.000001 0.000000 0.000000 -0.000000 0.000000 9 C -0.000160 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000008 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000115 -0.000205 0.000001 -0.000000 0.000000 0.000000 12 O 0.000000 0.000002 -0.000001 0.000000 0.000000 -0.000000 13 H 0.000000 0.000021 0.000001 -0.000000 -0.000000 -0.000000 14 H 0.000006 -0.000016 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 16 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 18 H -0.000021 -0.000000 0.000000 0.000000 -0.000000 -0.000000 19 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 20 C 0.000001 -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 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.036784 -0.000346 -0.000027 -0.000000 -0.000000 0.000001 25 H 0.565167 -0.000077 0.000003 -0.000000 0.000000 -0.000000 26 C -0.000077 4.669269 0.567143 -0.010614 -0.040404 -0.019061 27 C 0.000003 0.567143 4.992054 0.475603 0.001092 -0.060516 28 C -0.000000 -0.010614 0.475603 5.150856 0.460749 -0.066427 29 C 0.000000 -0.040404 0.001092 0.460749 4.470840 0.551999 30 C -0.000000 -0.019061 -0.060516 -0.066427 0.551999 5.001638 31 C -0.000026 0.516183 -0.053530 -0.065508 -0.015276 0.517885 32 H 0.000002 -0.049550 0.007861 0.000264 0.005283 -0.044178 33 H 0.000000 0.004934 0.000624 0.009960 -0.040323 0.339888 34 O -0.000000 0.000170 0.004994 -0.069575 0.289845 -0.055196 35 C 0.000000 -0.000021 0.000427 -0.005604 -0.042578 0.003830 36 H -0.000000 0.000003 -0.000266 0.005660 -0.004650 0.000176 37 H 0.000000 0.000000 -0.000185 0.004545 -0.005612 -0.000052 38 H 0.000000 -0.000000 0.000007 0.000084 0.002687 -0.000079 39 H 0.000000 0.004030 -0.037348 0.345691 -0.048400 0.005684 40 H 0.000000 -0.041683 0.345910 -0.042190 0.003541 0.000738 41 H -0.000231 -0.053044 -0.009042 0.000166 -0.000032 -0.000097 42 H -0.000109 -0.000266 -0.000050 -0.000000 -0.000000 0.000001 31 32 33 34 35 36 1 C -0.000266 -0.000239 -0.000000 0.000000 -0.000000 -0.000000 2 O 0.001075 0.003046 -0.000000 -0.000000 -0.000000 0.000000 3 C -0.050152 -0.009884 -0.000209 0.000001 -0.000000 0.000000 4 O 0.000592 0.005702 -0.000001 -0.000000 -0.000000 -0.000000 5 C -0.000221 -0.000326 -0.000000 0.000000 -0.000000 0.000000 6 C 0.000004 0.000032 -0.000000 -0.000000 0.000000 0.000000 7 H 0.000034 0.000164 -0.000000 -0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000014 0.000003 0.000000 -0.000000 -0.000000 0.000000 12 O 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000011 0.000001 0.000000 0.000000 0.000000 -0.000000 14 H 0.000008 0.000013 -0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 O -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 24 H 0.000105 0.000023 -0.000000 0.000000 0.000000 0.000000 25 H -0.000026 0.000002 0.000000 -0.000000 0.000000 -0.000000 26 C 0.516183 -0.049550 0.004934 0.000170 -0.000021 0.000003 27 C -0.053530 0.007861 0.000624 0.004994 0.000427 -0.000266 28 C -0.065508 0.000264 0.009960 -0.069575 -0.005604 0.005660 29 C -0.015276 0.005283 -0.040323 0.289845 -0.042578 -0.004650 30 C 0.517885 -0.044178 0.339888 -0.055196 0.003830 0.000176 31 C 4.965990 0.357292 -0.043272 0.003522 -0.000107 -0.000018 32 H 0.357292 0.590259 -0.008668 -0.000058 0.000003 -0.000000 33 H -0.043272 -0.008668 0.604816 -0.000930 -0.000199 0.000038 34 O 0.003522 -0.000058 -0.000930 8.212791 0.248176 -0.037797 35 C -0.000107 0.000003 -0.000199 0.248176 4.896033 0.360835 36 H -0.000018 -0.000000 0.000038 -0.037797 0.360835 0.600363 37 H 0.000001 -0.000000 0.000031 -0.037064 0.361757 -0.043333 38 H 0.000004 -0.000000 -0.000034 -0.031526 0.381781 -0.032216 39 H 0.001507 0.000023 -0.000240 -0.009198 0.006321 0.001968 40 H 0.007867 -0.000239 0.000025 -0.000056 -0.000010 0.000001 41 H 0.010726 0.000469 0.000003 -0.000000 0.000000 -0.000000 42 H 0.000094 0.000014 -0.000000 0.000000 0.000000 -0.000000 37 38 39 40 41 42 1 C 0.000000 -0.000000 -0.000000 -0.000023 -0.011601 0.344056 2 O -0.000000 0.000000 0.000001 0.000131 -0.052984 -0.043252 3 C 0.000000 -0.000000 -0.000229 -0.011946 0.348429 -0.007037 4 O 0.000000 0.000000 0.000001 0.000087 -0.053500 -0.001472 5 C -0.000000 -0.000000 -0.000000 -0.000020 -0.009920 -0.007702 6 C -0.000000 0.000000 0.000000 -0.000001 -0.002023 -0.052565 7 H -0.000000 0.000000 0.000000 0.000000 0.000361 0.006053 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000054 0.004038 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000132 10 C 0.000000 -0.000000 -0.000000 0.000000 0.000037 -0.004124 11 C -0.000000 0.000000 0.000000 0.000000 0.000081 -0.038563 12 O -0.000000 0.000000 0.000000 -0.000000 -0.000015 0.001205 13 H 0.000000 0.000000 0.000000 0.000000 0.000045 -0.000232 14 H -0.000000 0.000000 0.000000 -0.000000 0.000019 0.006162 15 H -0.000000 0.000000 -0.000000 0.000000 -0.000008 0.005285 16 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000025 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 18 H 0.000000 0.000000 -0.000000 -0.000000 -0.000002 0.000198 19 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 20 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000017 21 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000053 23 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000012 24 H -0.000000 0.000000 0.000000 0.000003 0.014413 0.005368 25 H 0.000000 0.000000 0.000000 0.000000 -0.000231 -0.000109 26 C 0.000000 -0.000000 0.004030 -0.041683 -0.053044 -0.000266 27 C -0.000185 0.000007 -0.037348 0.345910 -0.009042 -0.000050 28 C 0.004545 0.000084 0.345691 -0.042190 0.000166 -0.000000 29 C -0.005612 0.002687 -0.048400 0.003541 -0.000032 -0.000000 30 C -0.000052 -0.000079 0.005684 0.000738 -0.000097 0.000001 31 C 0.000001 0.000004 0.001507 0.007867 0.010726 0.000094 32 H -0.000000 -0.000000 0.000023 -0.000239 0.000469 0.000014 33 H 0.000031 -0.000034 -0.000240 0.000025 0.000003 -0.000000 34 O -0.037064 -0.031526 -0.009198 -0.000056 -0.000000 0.000000 35 C 0.361757 0.381781 0.006321 -0.000010 0.000000 0.000000 36 H -0.043333 -0.032216 0.001968 0.000001 -0.000000 -0.000000 37 H 0.601426 -0.033443 0.002255 0.000004 0.000000 0.000000 38 H -0.033443 0.544410 -0.000142 -0.000000 -0.000000 0.000000 39 H 0.002255 -0.000142 0.609525 -0.008100 -0.000006 0.000000 40 H 0.000004 -0.000000 -0.008100 0.611699 0.008775 0.000001 41 H 0.000000 -0.000000 -0.000006 0.008775 0.684593 0.014469 42 H 0.000000 0.000000 0.000000 0.000001 0.014469 0.636618 Mulliken charges: 1 1 C 0.130621 2 O -0.515866 3 C 0.276370 4 O -0.475774 5 C -0.069855 6 C 0.106803 7 H 0.143021 8 O -0.495935 9 C 0.351040 10 C 0.113661 11 C 0.070104 12 O -0.648134 13 H 0.413592 14 H 0.134800 15 H 0.136193 16 O -0.635735 17 H 0.412137 18 H 0.145357 19 O -0.474300 20 C -0.214646 21 H 0.155683 22 H 0.148918 23 H 0.145378 24 H 0.134426 25 H 0.161641 26 C 0.164614 27 C -0.192892 28 C -0.202085 29 C 0.410527 30 C -0.183984 31 C -0.154512 32 H 0.142686 33 H 0.133559 34 O -0.518099 35 C -0.210644 36 H 0.149236 37 H 0.149670 38 H 0.168468 39 H 0.126658 40 H 0.125485 41 H 0.109867 42 H 0.131944 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.262566 2 O -0.515866 3 C 0.386237 4 O -0.475774 5 C 0.226212 6 C 0.249825 8 O -0.495935 9 C 0.496396 10 C 0.249854 11 C 0.204904 12 O -0.234541 16 O -0.223597 19 O -0.474300 20 C 0.235334 26 C 0.164614 27 C -0.067407 28 C -0.075427 29 C 0.410527 30 C -0.050425 31 C -0.011826 34 O -0.518099 35 C 0.256730 Electronic spatial extent (au): = 10210.6230 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4590 Y= 0.9836 Z= 2.6012 Tot= 4.4383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.1328 YY= -129.4184 ZZ= -123.0062 XY= 5.2147 XZ= 0.8712 YZ= -0.7576 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6136 YY= -2.8993 ZZ= 3.5129 XY= 5.2147 XZ= 0.8712 YZ= -0.7576 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 183.8633 YYY= 26.0102 ZZZ= -6.6584 XYY= -11.9875 XXY= 27.0333 XXZ= 106.2264 XZZ= -5.4621 YZZ= -2.3893 YYZ= -2.0822 XYZ= 1.5440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10388.9223 YYYY= -1106.8822 ZZZZ= -513.4974 XXXY= 246.7237 XXXZ= 18.9987 YYYX= -31.8682 YYYZ= -5.8582 ZZZX= 1.3480 ZZZY= 1.8200 XXYY= -2122.9591 XXZZ= -1957.4416 YYZZ= -294.9269 XXYZ= 35.7599 YYXZ= -0.4154 ZZXY= 3.4674 N-N= 1.905948007100D+03 E-N=-6.405225072867D+03 KE= 1.100830470669D+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 -0.007894249 0.006678661 -0.003753150 2 8 -0.002480491 -0.011802984 0.007291229 3 6 0.000964415 0.005695473 0.001025580 4 8 0.007304021 -0.005834993 0.008737443 5 6 0.009882807 0.009858129 -0.011316699 6 6 0.033507340 -0.001968098 0.010195200 7 1 0.003283852 -0.013068551 -0.006538522 8 8 -0.036848885 0.006285006 0.027379076 9 6 0.000253132 0.011417354 -0.049961926 10 6 -0.007813286 -0.012893762 0.010501518 11 6 0.017383119 -0.000527983 0.009537400 12 8 -0.008922362 -0.009915899 -0.033279799 13 1 -0.000225381 -0.001395965 0.029219574 14 1 0.010381514 -0.001904483 -0.008948841 15 1 0.003562527 0.011218837 0.006729903 16 8 0.009232009 0.030475218 -0.023542502 17 1 -0.013922276 -0.021832237 0.013074812 18 1 0.008733967 -0.012855849 -0.005351719 19 8 -0.002287522 0.000259131 0.022227061 20 6 0.003562929 -0.008110324 -0.008920703 21 1 -0.002491592 -0.001747168 0.013698670 22 1 -0.010561469 0.001256372 -0.005387698 23 1 0.009360110 0.005357583 0.000032410 24 1 -0.008236548 0.006309796 -0.000578057 25 1 -0.005790708 -0.012790255 0.003895442 26 6 0.005160616 0.004644607 -0.064751152 27 6 0.025953473 -0.045226973 -0.038905942 28 6 0.029728963 -0.066336453 0.036502291 29 6 -0.001107972 -0.010875035 0.045906135 30 6 -0.033836844 0.061655939 0.041475567 31 6 -0.026608674 0.056337928 -0.023795991 32 1 0.004637465 -0.008665749 0.004615819 33 1 0.004463606 -0.008000446 -0.003082113 34 8 -0.003146570 0.008124687 -0.003642964 35 6 0.002630949 -0.006851428 0.005310077 36 1 0.010454000 0.005683495 0.003651072 37 1 -0.011791922 -0.003191854 0.001031559 38 1 0.001131556 0.001528854 -0.014849671 39 1 -0.003997284 0.008765477 -0.001589011 40 1 -0.003348266 0.006674202 0.005139977 41 1 -0.005651481 0.007036333 0.000985730 42 1 -0.004608587 0.010533409 0.000032916 ------------------------------------------------------------------- Cartesian Forces: Max 0.066336453 RMS 0.018722243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064821519 RMS 0.011284697 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 --- 0.00542 0.00616 0.00652 0.01051 0.01232 Eigenvalues --- 0.01456 0.01491 0.01582 0.01602 0.01618 Eigenvalues --- 0.01885 0.02014 0.02507 0.02638 0.02696 Eigenvalues --- 0.02792 0.02812 0.02824 0.02838 0.02845 Eigenvalues --- 0.02849 0.02856 0.03465 0.03999 0.04466 Eigenvalues --- 0.04769 0.04934 0.05185 0.05289 0.05431 Eigenvalues --- 0.05704 0.06036 0.06131 0.06313 0.06560 Eigenvalues --- 0.06730 0.06802 0.06986 0.07221 0.09322 Eigenvalues --- 0.10092 0.10093 0.10184 0.10586 0.10627 Eigenvalues --- 0.10634 0.11258 0.11452 0.12084 0.13505 Eigenvalues --- 0.14798 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 0.16181 0.17466 Eigenvalues --- 0.18636 0.19403 0.19817 0.20766 0.22000 Eigenvalues --- 0.22952 0.23078 0.23998 0.24993 0.24996 Eigenvalues --- 0.25000 0.25000 0.27348 0.28084 0.28360 Eigenvalues --- 0.28662 0.30661 0.31251 0.31326 0.31644 Eigenvalues --- 0.31675 0.31791 0.31830 0.31839 0.31894 Eigenvalues --- 0.31948 0.31981 0.32050 0.32053 0.32098 Eigenvalues --- 0.32117 0.33283 0.33302 0.33313 0.33454 Eigenvalues --- 0.36675 0.37439 0.39190 0.40096 0.40308 Eigenvalues --- 0.40734 0.42793 0.42922 0.43192 0.44272 Eigenvalues --- 0.44518 0.49617 0.49908 0.50285 0.55757 Eigenvalues --- 0.56056 0.56591 0.56814 0.59202 0.59424 RFO step: Lambda=-6.32889073D-02 EMin= 5.41582070D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.04421361 RMS(Int)= 0.00062997 Iteration 2 RMS(Cart)= 0.00133068 RMS(Int)= 0.00020223 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00020223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67483 0.00693 0.00000 0.01112 0.01117 2.68599 R2 2.90465 -0.00327 0.00000 -0.00780 -0.00770 2.89695 R3 2.88929 -0.00003 0.00000 0.00024 -0.00002 2.88927 R4 2.11442 -0.01080 0.00000 -0.02337 -0.02337 2.09106 R5 2.68539 0.00177 0.00000 0.00488 0.00486 2.69025 R6 2.69050 -0.00440 0.00000 -0.00674 -0.00677 2.68374 R7 2.86664 -0.00732 0.00000 -0.01627 -0.01627 2.85037 R8 2.11501 -0.00868 0.00000 -0.01880 -0.01880 2.09621 R9 2.68083 0.00393 0.00000 0.00722 0.00716 2.68800 R10 2.92025 -0.00443 0.00000 -0.01311 -0.01309 2.90715 R11 2.11140 -0.00938 0.00000 -0.02021 -0.02021 2.09118 R12 2.11156 -0.01451 0.00000 -0.03128 -0.03128 2.08028 R13 2.12094 -0.01426 0.00000 -0.03114 -0.03114 2.08980 R14 2.73044 -0.00844 0.00000 -0.01463 -0.01438 2.71606 R15 2.74037 -0.00613 0.00000 -0.01154 -0.01128 2.72910 R16 2.91465 -0.00224 0.00000 -0.00634 -0.00638 2.90827 R17 2.12237 -0.01633 0.00000 -0.03574 -0.03574 2.08663 R18 2.71137 -0.02188 0.00000 -0.03858 -0.03858 2.67279 R19 2.89239 0.00512 0.00000 0.01086 0.01060 2.90299 R20 2.11039 -0.01038 0.00000 -0.02233 -0.02233 2.08806 R21 2.66130 0.00858 0.00000 0.01395 0.01395 2.67525 R22 2.65839 0.01273 0.00000 0.02059 0.02059 2.67898 R23 2.11228 -0.01050 0.00000 -0.02265 -0.02265 2.08963 R24 1.78099 0.02924 0.00000 0.03658 0.03658 1.81756 R25 1.78277 0.02898 0.00000 0.03637 0.03637 1.81914 R26 2.67925 0.00274 0.00000 0.00459 0.00459 2.68384 R27 2.10747 -0.01369 0.00000 -0.02933 -0.02933 2.07814 R28 2.10665 -0.01155 0.00000 -0.02471 -0.02471 2.08194 R29 2.10631 -0.01028 0.00000 -0.02199 -0.02199 2.08431 R30 2.53839 0.05847 0.00000 0.07676 0.07673 2.61512 R31 2.53730 0.06482 0.00000 0.08482 0.08479 2.62209 R32 2.53663 0.05827 0.00000 0.07613 0.07614 2.61277 R33 2.08525 -0.00905 0.00000 -0.01878 -0.01878 2.06647 R34 2.54711 0.05748 0.00000 0.07637 0.07641 2.62352 R35 2.08261 -0.00945 0.00000 -0.01953 -0.01953 2.06308 R36 2.54657 0.05802 0.00000 0.07694 0.07697 2.62354 R37 2.59958 -0.00857 0.00000 -0.01254 -0.01254 2.58704 R38 2.53474 0.05292 0.00000 0.06875 0.06875 2.60349 R39 2.08557 -0.00941 0.00000 -0.01954 -0.01954 2.06603 R40 2.08506 -0.01084 0.00000 -0.02250 -0.02250 2.06256 R41 2.67433 0.00070 0.00000 0.00117 0.00117 2.67550 R42 2.10938 -0.01130 0.00000 -0.02428 -0.02428 2.08510 R43 2.10879 -0.01113 0.00000 -0.02390 -0.02390 2.08488 R44 2.10753 -0.01447 0.00000 -0.03101 -0.03101 2.07652 A1 1.91834 -0.00292 0.00000 -0.00553 -0.00556 1.91278 A2 1.90073 0.00491 0.00000 0.02074 0.02079 1.92152 A3 1.90451 0.00225 0.00000 0.00819 0.00811 1.91262 A4 1.89587 0.00349 0.00000 0.01427 0.01371 1.90957 A5 1.93198 -0.00243 0.00000 -0.01776 -0.01772 1.91427 A6 1.91215 -0.00520 0.00000 -0.01941 -0.01918 1.89296 A7 1.94365 -0.00310 0.00000 -0.00982 -0.00996 1.93369 A8 1.86380 0.00755 0.00000 0.03668 0.03665 1.90044 A9 1.90562 -0.00080 0.00000 -0.00110 -0.00098 1.90464 A10 1.92384 -0.00378 0.00000 -0.01950 -0.01944 1.90440 A11 1.93041 -0.00490 0.00000 -0.01409 -0.01419 1.91622 A12 1.91765 -0.00190 0.00000 -0.01329 -0.01312 1.90453 A13 1.92175 0.00383 0.00000 0.01163 0.01153 1.93328 A14 1.95164 -0.00269 0.00000 -0.00193 -0.00193 1.94971 A15 1.90570 -0.00056 0.00000 -0.00697 -0.00716 1.89853 A16 1.91329 0.00381 0.00000 0.01810 0.01807 1.93136 A17 1.87573 -0.00133 0.00000 -0.00384 -0.00380 1.87193 A18 1.95302 -0.00620 0.00000 -0.02372 -0.02364 1.92939 A19 1.93172 0.00380 0.00000 0.01439 0.01449 1.94621 A20 1.88270 0.00072 0.00000 0.00312 0.00315 1.88585 A21 1.85801 0.00633 0.00000 0.02489 0.02495 1.88297 A22 1.93785 -0.00177 0.00000 -0.01511 -0.01570 1.92215 A23 1.93236 -0.00749 0.00000 -0.02136 -0.02187 1.91049 A24 1.85383 0.00118 0.00000 0.01416 0.01436 1.86819 A25 1.92101 0.00509 0.00000 0.01997 0.02013 1.94114 A26 1.95656 -0.00234 0.00000 -0.01813 -0.01872 1.93784 A27 1.77224 0.02441 0.00000 0.09640 0.09727 1.86951 A28 1.95050 -0.00954 0.00000 -0.02695 -0.02759 1.92292 A29 1.94373 -0.00244 0.00000 -0.01813 -0.01845 1.92528 A30 1.86845 0.00934 0.00000 0.03408 0.03425 1.90271 A31 1.91725 0.00086 0.00000 -0.00430 -0.00472 1.91253 A32 1.96537 0.00522 0.00000 0.02292 0.02305 1.98842 A33 1.81400 -0.00268 0.00000 -0.00521 -0.00507 1.80893 A34 1.90068 0.00341 0.00000 0.01532 0.01511 1.91579 A35 1.94822 0.00019 0.00000 -0.01631 -0.01636 1.93186 A36 1.93992 -0.01161 0.00000 -0.03712 -0.03728 1.90264 A37 1.90250 -0.00760 0.00000 -0.02695 -0.02696 1.87553 A38 1.88429 0.01181 0.00000 0.04330 0.04361 1.92790 A39 1.88686 0.00418 0.00000 0.02359 0.02331 1.91017 A40 1.85418 0.00238 0.00000 0.02427 0.02397 1.87815 A41 1.92530 0.00506 0.00000 0.02152 0.02203 1.94734 A42 1.93840 -0.00265 0.00000 -0.01740 -0.01738 1.92102 A43 1.91400 -0.00740 0.00000 -0.03093 -0.03105 1.88294 A44 1.94784 -0.00099 0.00000 -0.01911 -0.01896 1.92889 A45 1.88447 0.00349 0.00000 0.02112 0.02074 1.90520 A46 1.86867 0.00035 0.00000 0.00127 0.00127 1.86994 A47 1.85611 -0.00203 0.00000 -0.00748 -0.00748 1.84863 A48 2.00324 0.00653 0.00000 0.01715 0.01715 2.02039 A49 1.87923 -0.00593 0.00000 -0.02239 -0.02233 1.85690 A50 1.93702 0.00380 0.00000 0.01406 0.01403 1.95105 A51 1.93027 0.00448 0.00000 0.01701 0.01698 1.94725 A52 1.89488 0.00022 0.00000 -0.00016 -0.00011 1.89477 A53 1.88072 0.00080 0.00000 0.00288 0.00295 1.88367 A54 1.93944 -0.00364 0.00000 -0.01244 -0.01254 1.92690 A55 2.12328 -0.00365 0.00000 -0.01035 -0.01032 2.11296 A56 2.10832 -0.00137 0.00000 -0.00435 -0.00432 2.10400 A57 2.05147 0.00502 0.00000 0.01472 0.01465 2.06612 A58 2.11468 -0.00124 0.00000 -0.00202 -0.00204 2.11263 A59 2.09143 0.00107 0.00000 0.00266 0.00267 2.09410 A60 2.07706 0.00017 0.00000 -0.00063 -0.00062 2.07644 A61 2.13123 -0.00956 0.00000 -0.02684 -0.02681 2.10442 A62 2.03996 0.00735 0.00000 0.02288 0.02286 2.06283 A63 2.11199 0.00221 0.00000 0.00396 0.00394 2.11594 A64 2.02167 0.01582 0.00000 0.04183 0.04189 2.06356 A65 2.18772 -0.00335 0.00000 -0.00889 -0.00894 2.17879 A66 2.07358 -0.01245 0.00000 -0.03278 -0.03282 2.04076 A67 2.13985 -0.00931 0.00000 -0.02663 -0.02660 2.11326 A68 2.07288 0.00236 0.00000 0.00484 0.00483 2.07771 A69 2.07045 0.00696 0.00000 0.02179 0.02177 2.09222 A70 2.10737 -0.00072 0.00000 -0.00101 -0.00105 2.10633 A71 2.09195 0.00015 0.00000 -0.00029 -0.00027 2.09168 A72 2.08385 0.00058 0.00000 0.00131 0.00132 2.08517 A73 2.07179 -0.00421 0.00000 -0.01105 -0.01105 2.06074 A74 1.92314 0.00545 0.00000 0.01994 0.01993 1.94307 A75 1.92674 0.00551 0.00000 0.02016 0.02015 1.94689 A76 1.88055 -0.00698 0.00000 -0.02544 -0.02534 1.85521 A77 1.95286 -0.00652 0.00000 -0.02452 -0.02462 1.92824 A78 1.89113 0.00117 0.00000 0.00460 0.00470 1.89583 A79 1.88728 0.00112 0.00000 0.00441 0.00451 1.89179 D1 -1.08256 0.00597 0.00000 0.02916 0.02909 -1.05347 D2 3.12563 0.00049 0.00000 0.00256 0.00291 3.12854 D3 1.03905 0.00256 0.00000 0.00895 0.00889 1.04793 D4 0.94206 0.00097 0.00000 0.00925 0.00932 0.95138 D5 -1.06831 -0.00309 0.00000 -0.01391 -0.01367 -1.08198 D6 3.02977 0.00677 0.00000 0.03647 0.03624 3.06600 D7 3.02003 0.00732 0.00000 0.03979 0.03978 3.05981 D8 1.00966 0.00326 0.00000 0.01663 0.01679 1.02645 D9 -1.17545 0.01311 0.00000 0.06701 0.06670 -1.10875 D10 -1.16305 0.00164 0.00000 0.01409 0.01403 -1.14902 D11 3.10977 -0.00242 0.00000 -0.00907 -0.00896 3.10080 D12 0.92466 0.00743 0.00000 0.04131 0.04094 0.96560 D13 3.06690 0.00140 0.00000 0.00434 0.00426 3.07116 D14 -1.14311 -0.00333 0.00000 -0.00691 -0.00659 -1.14969 D15 0.94565 0.00264 0.00000 0.02236 0.02252 0.96817 D16 0.97791 0.00003 0.00000 -0.00945 -0.00986 0.96805 D17 3.05109 -0.00470 0.00000 -0.02070 -0.02070 3.03039 D18 -1.14334 0.00126 0.00000 0.00857 0.00840 -1.13494 D19 -1.13445 0.00400 0.00000 0.01523 0.01499 -1.11946 D20 0.93873 -0.00073 0.00000 0.00399 0.00414 0.94287 D21 3.02748 0.00524 0.00000 0.03325 0.03324 3.06073 D22 1.14051 -0.00098 0.00000 -0.02233 -0.02236 1.11815 D23 -3.05502 -0.00293 0.00000 -0.01874 -0.01859 -3.07360 D24 -0.94189 -0.00108 0.00000 -0.01731 -0.01709 -0.95898 D25 -1.14566 0.00163 0.00000 0.02020 0.02036 -1.12530 D26 3.06596 0.00080 0.00000 0.00749 0.00769 3.07365 D27 0.94075 0.00048 0.00000 0.01102 0.01100 0.95175 D28 1.99869 -0.00275 0.00000 -0.01664 -0.01660 1.98208 D29 -1.12624 -0.00292 0.00000 -0.01799 -0.01793 -1.14417 D30 -2.23851 0.00309 0.00000 0.01913 0.01907 -2.21944 D31 0.91975 0.00292 0.00000 0.01778 0.01774 0.93749 D32 -0.11571 0.00003 0.00000 0.00087 0.00086 -0.11485 D33 3.04255 -0.00015 0.00000 -0.00048 -0.00047 3.04208 D34 1.07744 -0.00524 0.00000 -0.02873 -0.02881 1.04863 D35 -1.06779 0.00036 0.00000 -0.00641 -0.00633 -1.07413 D36 -3.10958 -0.00178 0.00000 -0.01764 -0.01770 -3.12728 D37 -0.93460 -0.00149 0.00000 -0.00551 -0.00553 -0.94013 D38 1.13186 0.00015 0.00000 -0.00374 -0.00377 1.12808 D39 -3.02967 0.00092 0.00000 -0.00569 -0.00588 -3.03555 D40 1.18674 -0.00113 0.00000 -0.00300 -0.00291 1.18383 D41 -3.02999 0.00051 0.00000 -0.00123 -0.00115 -3.03114 D42 -0.90833 0.00129 0.00000 -0.00318 -0.00326 -0.91159 D43 -2.99598 -0.00178 0.00000 -0.00511 -0.00505 -3.00104 D44 -0.92952 -0.00014 0.00000 -0.00333 -0.00330 -0.93282 D45 1.19214 0.00064 0.00000 -0.00529 -0.00540 1.18674 D46 1.20974 -0.00495 0.00000 -0.03569 -0.03546 1.17428 D47 -3.02400 0.00141 0.00000 -0.00577 -0.00587 -3.02987 D48 -0.96477 0.00474 0.00000 0.01358 0.01325 -0.95151 D49 -1.18781 0.00592 0.00000 0.03891 0.03856 -1.14925 D50 0.96382 -0.00172 0.00000 0.00034 0.00071 0.96452 D51 2.93579 -0.00093 0.00000 0.00404 0.00409 2.93988 D52 1.12163 -0.01414 0.00000 -0.06890 -0.06853 1.05309 D53 -0.97972 -0.00704 0.00000 -0.03516 -0.03466 -1.01438 D54 -3.08788 -0.00448 0.00000 -0.02838 -0.02841 -3.11628 D55 -1.04493 -0.00488 0.00000 -0.02338 -0.02335 -1.06829 D56 3.13690 0.00222 0.00000 0.01036 0.01052 -3.13576 D57 1.02875 0.00479 0.00000 0.01714 0.01677 1.04552 D58 -3.05763 -0.00522 0.00000 -0.02789 -0.02786 -3.08550 D59 1.12420 0.00188 0.00000 0.00585 0.00601 1.13022 D60 -0.98395 0.00445 0.00000 0.01263 0.01226 -0.97169 D61 1.16460 -0.00044 0.00000 0.00747 0.00777 1.17237 D62 -0.98582 0.00170 0.00000 0.00290 0.00259 -0.98323 D63 -3.05988 -0.00036 0.00000 -0.00050 -0.00049 -3.06037 D64 -0.95076 -0.00042 0.00000 0.00842 0.00884 -0.94192 D65 -3.03136 -0.00385 0.00000 -0.01455 -0.01399 -3.04535 D66 1.16444 -0.00271 0.00000 -0.00842 -0.00834 1.15610 D67 1.17854 -0.00277 0.00000 -0.01875 -0.01849 1.16005 D68 -0.90206 -0.00620 0.00000 -0.04171 -0.04132 -0.94338 D69 -2.98944 -0.00507 0.00000 -0.03559 -0.03566 -3.02511 D70 -3.05895 0.00462 0.00000 0.01867 0.01850 -3.04045 D71 1.14364 0.00119 0.00000 -0.00429 -0.00433 1.13931 D72 -0.94375 0.00233 0.00000 0.00184 0.00133 -0.94243 D73 -2.97039 -0.00265 0.00000 -0.01338 -0.01318 -2.98357 D74 -0.88689 0.00208 0.00000 0.01059 0.00971 -0.87718 D75 1.16889 0.00173 0.00000 0.01485 0.01553 1.18442 D76 1.11218 -0.00028 0.00000 -0.01108 -0.01059 1.10159 D77 -3.13470 0.00119 0.00000 0.01269 0.01256 -3.12214 D78 -1.00890 -0.00231 0.00000 -0.01617 -0.01653 -1.02543 D79 -2.94170 0.00056 0.00000 0.00382 0.00380 -2.93790 D80 -0.87009 -0.00061 0.00000 -0.00201 -0.00213 -0.87222 D81 1.29080 0.00061 0.00000 0.00412 0.00425 1.29505 D82 -3.13023 0.00010 0.00000 0.00072 0.00071 -3.12952 D83 0.00472 0.00027 0.00000 0.00222 0.00222 0.00693 D84 -0.00478 0.00021 0.00000 0.00185 0.00184 -0.00294 D85 3.13017 0.00038 0.00000 0.00336 0.00335 3.13351 D86 3.13237 -0.00015 0.00000 -0.00115 -0.00115 3.13122 D87 -0.00307 -0.00037 0.00000 -0.00298 -0.00297 -0.00604 D88 0.00677 -0.00023 0.00000 -0.00221 -0.00222 0.00456 D89 -3.12867 -0.00045 0.00000 -0.00405 -0.00404 -3.13270 D90 -0.00625 0.00018 0.00000 0.00137 0.00135 -0.00490 D91 3.13567 0.00023 0.00000 0.00193 0.00194 3.13761 D92 -3.14125 0.00001 0.00000 -0.00014 -0.00016 -3.14140 D93 0.00068 0.00006 0.00000 0.00043 0.00043 0.00111 D94 0.01452 -0.00035 0.00000 -0.00357 -0.00361 0.01091 D95 3.13380 0.00046 0.00000 0.00478 0.00486 3.13866 D96 -3.12742 -0.00039 0.00000 -0.00415 -0.00421 -3.13163 D97 -0.00814 0.00042 0.00000 0.00419 0.00426 -0.00388 D98 -0.01253 0.00031 0.00000 0.00316 0.00319 -0.00933 D99 3.12670 0.00042 0.00000 0.00419 0.00422 3.13091 D100 -3.13335 -0.00054 0.00000 -0.00485 -0.00483 -3.13818 D101 0.00587 -0.00043 0.00000 -0.00382 -0.00381 0.00207 D102 -0.08582 0.00033 0.00000 0.00430 0.00441 -0.08141 D103 3.03285 0.00150 0.00000 0.01375 0.01364 3.04650 D104 0.00212 -0.00009 0.00000 -0.00050 -0.00047 0.00165 D105 3.13759 0.00013 0.00000 0.00132 0.00133 3.13892 D106 -3.13710 -0.00020 0.00000 -0.00151 -0.00148 -3.13859 D107 -0.00164 0.00002 0.00000 0.00031 0.00032 -0.00131 D108 -1.05113 0.00050 0.00000 0.00339 0.00323 -1.04790 D109 1.11465 -0.00016 0.00000 0.00010 0.00026 1.11491 D110 -3.11114 0.00015 0.00000 0.00166 0.00166 -3.10949 Item Value Threshold Converged? Maximum Force 0.064822 0.000450 NO RMS Force 0.011285 0.000300 NO Maximum Displacement 0.166134 0.001800 NO RMS Displacement 0.044269 0.001200 NO Predicted change in Energy=-3.455876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023438 -0.001092 0.008544 2 8 0 -0.024130 -0.020490 1.429778 3 6 0 1.306404 -0.009144 1.935980 4 8 0 1.928348 1.213039 1.566728 5 6 0 2.069894 1.326174 0.155890 6 6 0 0.673785 1.270720 -0.487908 7 1 0 0.122668 2.165772 -0.144233 8 8 0 0.763153 1.239154 -1.922055 9 6 0 -0.583239 1.342246 -2.434156 10 6 0 -1.395199 0.093306 -2.047679 11 6 0 -1.458527 -0.032336 -0.517940 12 8 0 -2.100949 -1.257470 -0.207955 13 1 0 -2.150653 -1.316826 0.750737 14 1 0 -2.040014 0.802268 -0.084265 15 1 0 -0.912378 -0.821673 -2.435775 16 8 0 -2.698375 0.204554 -2.589450 17 1 0 -3.206400 -0.517438 -2.205617 18 1 0 -1.077983 2.244091 -2.032713 19 8 0 -0.529433 1.583192 -3.826821 20 6 0 -0.022413 0.518502 -4.618286 21 1 0 0.151449 0.933300 -5.621814 22 1 0 0.933757 0.136821 -4.226067 23 1 0 -0.754312 -0.301315 -4.711927 24 1 0 2.711832 0.515566 -0.238329 25 1 0 2.569724 2.285955 -0.046190 26 6 0 1.264360 -0.127064 3.439128 27 6 0 1.758950 -1.248581 4.081515 28 6 0 1.707358 -1.362462 5.458470 29 6 0 1.160808 -0.346705 6.231074 30 6 0 0.658793 0.773749 5.583006 31 6 0 0.709631 0.884031 4.210660 32 1 0 0.304846 1.775480 3.728217 33 1 0 0.216201 1.577195 6.177892 34 8 0 1.062629 -0.369186 7.596369 35 6 0 1.458456 -1.547896 8.273483 36 1 0 0.858930 -2.416370 7.951317 37 1 0 2.534603 -1.750479 8.139026 38 1 0 1.270242 -1.368171 9.341068 39 1 0 2.107678 -2.269086 5.916363 40 1 0 2.194910 -2.064575 3.498508 41 1 0 1.871591 -0.853473 1.490845 42 1 0 0.509677 -0.891960 -0.374305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421366 0.000000 3 C 2.341698 1.423618 0.000000 4 O 2.776962 2.313551 1.420173 0.000000 5 C 2.483020 2.796646 2.352596 1.422426 0.000000 6 C 1.533001 2.414918 2.813093 2.408066 1.538399 7 H 2.177151 2.697925 3.234003 2.663750 2.141655 8 O 2.425727 3.666238 4.091186 3.678311 2.456218 9 C 2.843365 4.135171 4.949252 4.725657 3.707791 10 C 2.473599 3.739718 4.814425 5.036238 4.287487 11 C 1.528935 2.418934 3.696905 4.167460 3.840489 12 O 2.437500 2.919840 4.214834 5.048578 4.919708 13 H 2.609032 2.581412 3.881505 4.868707 5.015208 14 H 2.172690 2.651989 3.992279 4.317685 4.150121 15 H 2.727318 4.046403 4.969450 5.313172 4.497101 16 O 3.734588 4.832848 6.046770 6.300588 5.615275 17 H 3.911569 4.856944 6.146266 6.602331 6.067529 18 H 3.212420 4.269400 5.149067 4.801777 3.942295 19 O 4.180432 5.518963 6.254254 5.938692 4.762830 20 C 4.655914 6.072034 6.708395 6.522441 5.274736 21 H 5.710044 7.117970 7.703400 7.410179 6.100545 22 H 4.343637 5.738544 6.175030 5.975277 4.680483 23 H 4.786143 6.191331 6.966102 6.993671 5.858371 24 H 2.794564 3.248911 2.641622 2.087713 1.106607 25 H 3.458044 3.771770 3.285187 2.040592 1.100839 26 C 3.666497 2.389362 1.508353 2.396381 3.679733 27 C 4.617600 3.423345 2.518794 3.523127 4.704952 28 C 5.877982 4.585771 3.794756 4.672012 5.956303 29 C 6.343640 4.956101 4.310798 4.977755 6.366539 30 C 5.669254 4.283282 3.785911 4.235001 5.634710 31 C 4.356444 3.014940 2.515566 2.929828 4.299647 32 H 4.135208 2.935397 2.720316 2.761184 4.009837 33 H 6.372540 5.015470 4.658201 4.932230 6.305846 34 O 7.673990 6.271322 5.677065 6.293606 7.697373 35 C 8.538023 7.167101 6.523406 7.268021 8.633044 36 H 8.348639 7.003607 6.494556 7.421539 8.731652 37 H 8.701072 7.386067 6.558849 7.234990 8.568092 38 H 9.520426 8.128970 7.528851 8.218036 9.605542 39 H 6.677407 5.452544 4.646808 5.574646 6.790461 40 H 4.621567 3.658151 2.730519 3.813867 4.762972 41 H 2.552431 2.071557 1.109266 2.068684 2.563648 42 H 1.106540 2.073433 2.598375 3.195505 2.763241 6 7 8 9 10 6 C 0.000000 7 H 1.105875 0.000000 8 O 1.437276 2.104637 0.000000 9 C 2.317996 2.533821 1.444176 0.000000 10 C 2.846029 3.197208 2.446881 1.538992 0.000000 11 C 2.499122 2.733407 2.919604 2.515451 1.536196 12 O 3.764208 4.082538 4.168254 3.744054 2.388988 13 H 4.025803 4.254110 4.708197 4.435200 3.223401 14 H 2.783358 2.557330 3.380250 2.817049 2.184813 15 H 3.269282 3.904781 2.705238 2.188808 1.104953 16 O 4.113957 4.217078 3.673960 2.406711 1.415683 17 H 4.604766 4.746748 4.350100 3.223606 1.917917 18 H 2.530329 2.239209 2.100458 1.104198 2.174103 19 O 3.562823 3.784982 2.327503 1.414377 2.476824 20 C 4.255648 4.769874 2.899329 2.400729 2.945055 21 H 5.171429 5.614598 3.762438 3.296690 3.983986 22 H 3.914990 4.629890 2.559827 2.639180 3.189248 23 H 4.727906 5.264926 3.529749 2.814036 2.768516 24 H 2.187735 3.071776 2.675045 4.045065 4.507744 25 H 2.195541 2.451966 2.806842 4.066220 4.953209 26 C 4.210011 4.404661 5.555182 6.329926 6.101383 27 C 5.329549 5.673814 6.574443 7.392713 7.022559 28 C 6.584932 6.808080 7.882391 8.651926 8.251508 29 C 6.928057 6.930715 8.315443 8.998915 8.675513 30 C 6.091240 5.918312 7.520202 8.132695 7.931534 31 C 4.714589 4.577387 6.143222 6.784914 6.649989 32 H 4.262231 3.896330 5.694144 6.241092 6.251467 33 H 6.688512 6.350152 8.125428 8.652264 8.512259 34 O 8.258089 8.199174 9.657994 10.307731 9.963056 35 C 9.237006 9.296968 10.592455 11.277189 10.833434 36 H 9.211375 9.331454 10.528794 11.138452 10.552701 37 H 9.328144 9.474535 10.644308 11.448933 11.073023 38 H 10.194522 10.187081 11.572089 12.224470 11.787453 39 H 7.456605 7.767821 8.692312 9.487567 9.015376 40 H 5.415674 5.954795 6.507462 7.383837 6.950217 41 H 3.140446 3.853317 4.153988 5.123769 4.908101 42 H 2.171871 3.090701 2.646021 3.229417 2.720199 11 12 13 14 15 11 C 0.000000 12 O 1.417656 0.000000 13 H 1.933519 0.961813 0.000000 14 H 1.105787 2.064348 2.280357 0.000000 15 H 2.144626 2.562381 3.454324 3.072189 0.000000 16 O 2.425797 2.857612 3.710989 2.658317 2.065561 17 H 2.477628 2.400067 3.239391 2.757212 2.325526 18 H 2.760701 4.078864 4.645250 2.607837 3.096577 19 O 3.797610 4.861605 5.656191 4.110769 2.804466 20 C 4.379347 5.188969 6.060053 4.970773 2.711358 21 H 5.438199 6.259603 7.139478 5.956856 3.789789 22 H 4.416090 5.224817 6.032848 5.142049 2.744462 23 H 4.261197 4.797231 5.729026 4.928102 2.340220 24 H 4.215481 5.129078 5.289582 4.762980 4.444308 25 H 4.671598 5.864914 5.991418 4.842775 5.243329 26 C 4.804319 5.089631 4.506140 4.919029 6.303582 27 C 5.743379 5.770482 5.136511 5.999320 7.056437 28 C 6.892716 6.828074 6.086796 7.032124 8.335140 29 C 7.246305 7.275277 6.476188 7.172789 8.924010 30 C 6.508023 6.728838 5.967773 6.277128 8.325551 31 C 5.282073 5.657698 4.999606 5.100354 7.050917 32 H 4.940398 5.520878 4.945425 4.580451 6.798649 33 H 7.087275 7.360948 6.590248 6.701166 9.012408 34 O 8.503629 8.467866 7.621410 8.366053 10.234711 35 C 9.385885 9.202636 8.346903 9.360263 10.992564 36 H 9.098491 8.756578 7.881304 9.128750 10.657029 37 H 9.687113 9.560517 8.759366 9.750187 11.161127 38 H 10.316525 10.127242 9.246565 10.222793 11.989851 39 H 7.689026 7.499545 6.761943 7.914802 8.998552 40 H 5.797366 5.730942 5.195507 6.244168 6.812911 41 H 3.974817 4.339378 4.115933 4.530243 4.813505 42 H 2.152537 2.641333 2.919518 3.074973 2.505362 16 17 18 19 20 16 O 0.000000 17 H 0.962648 0.000000 18 H 2.663707 3.490860 0.000000 19 O 2.852374 3.769231 1.989099 0.000000 20 C 3.372760 4.126974 3.282845 1.420229 0.000000 21 H 4.224665 5.005017 4.013891 2.026811 1.099706 22 H 3.984405 4.653082 3.646709 2.095784 1.101715 23 H 2.922361 3.512982 3.709723 2.094123 1.102970 24 H 5.907185 6.321614 4.535451 4.952060 5.163345 25 H 6.209127 6.773902 4.153768 4.938807 5.545009 26 C 7.221980 7.211327 6.407027 7.677023 8.185014 27 C 8.153595 8.044707 7.591491 8.706171 9.054412 28 C 9.307794 9.143157 8.768305 9.994835 10.395727 29 C 9.643589 9.501548 8.945088 10.379916 10.947932 30 C 8.853451 8.790309 7.948426 9.519029 10.227196 31 C 7.636601 7.646439 6.635136 8.162426 8.866780 32 H 7.169383 7.266135 5.943074 7.603393 8.446964 33 H 9.340512 9.294348 8.338687 10.032461 10.850586 34 O 10.873143 10.692311 10.204443 11.697679 12.294840 35 C 11.762382 11.516696 11.270776 12.655938 13.140041 36 H 11.429410 11.103881 11.187153 12.515933 12.937742 37 H 12.095718 11.895005 11.509633 12.793872 13.207407 38 H 12.671253 12.413300 12.162463 13.614062 14.145461 39 H 10.077990 9.862771 9.680135 10.803889 11.103457 40 H 8.133659 8.006549 7.737625 8.624888 8.801770 41 H 6.217138 6.289892 5.541692 6.322960 6.541487 42 H 4.049791 4.159712 3.886618 4.373328 4.503765 21 22 23 24 25 21 H 0.000000 22 H 1.787314 0.000000 23 H 1.781170 1.810414 0.000000 24 H 5.975950 4.382586 5.717913 0.000000 25 H 6.226179 4.976599 6.285880 1.786446 0.000000 26 C 9.190409 7.676859 8.399114 4.003978 4.435548 27 C 10.074684 8.462636 9.194478 4.762484 5.494384 28 C 11.422087 9.830390 10.517739 6.081897 6.660023 29 C 11.964455 10.470776 11.109412 6.708380 6.951258 30 C 11.217435 9.833575 10.446927 6.178153 6.134026 31 C 9.848428 8.472716 9.119251 4.892656 4.852434 32 H 9.389136 8.145635 8.756194 4.807750 4.431299 33 H 11.817438 10.527675 11.093190 6.965854 6.691832 34 O 13.313417 11.833962 12.441867 8.055132 8.229813 35 C 14.175468 12.623484 13.231448 8.847586 9.227692 36 H 13.998239 12.442390 12.939620 8.893807 9.433918 37 H 14.221209 12.610319 13.344064 8.680233 9.126434 38 H 15.180129 13.654501 14.238107 9.868713 10.156866 39 H 12.133080 10.489775 11.181398 6.782295 7.517575 40 H 9.815460 8.130542 8.900463 4.570371 5.624277 41 H 7.532686 5.877355 6.758301 2.360152 3.564531 42 H 5.567428 4.009278 4.556479 2.617080 3.801394 26 27 28 29 30 26 C 0.000000 27 C 1.383864 0.000000 28 C 2.408359 1.382619 0.000000 29 C 2.802486 2.406608 1.388308 0.000000 30 C 2.402996 2.748571 2.382939 1.388318 0.000000 31 C 1.387552 2.380291 2.756669 2.408391 1.377709 32 H 2.150330 3.374046 3.848051 3.391258 2.137519 33 H 3.391749 3.841859 3.373826 2.143945 1.093299 34 O 4.169169 3.689498 2.443949 1.369005 2.350110 35 C 5.042562 4.213370 2.832073 2.388073 3.642550 36 H 5.075938 4.141152 2.836343 2.708114 3.978167 37 H 5.132059 4.161362 2.832008 2.738279 4.052607 38 H 6.031026 5.283563 3.907131 3.275276 4.368607 39 H 3.381735 2.128311 1.091736 2.165907 3.386626 40 H 2.150209 1.093529 2.138252 3.389302 3.841988 41 H 2.166150 2.623045 4.003509 4.819937 4.567769 42 H 3.961929 4.641356 5.973028 6.659753 6.187598 31 32 33 34 35 31 C 0.000000 32 H 1.091459 0.000000 33 H 2.143350 2.459285 0.000000 34 O 3.627422 4.487363 2.552825 0.000000 35 C 4.793907 5.747616 3.962436 1.415811 0.000000 36 H 4.990737 5.976051 4.416638 2.087689 1.103390 37 H 5.069835 6.071197 4.504936 2.090252 1.103273 38 H 5.630967 6.505277 4.448805 2.021151 1.098846 39 H 3.847870 4.939302 4.294177 2.743022 2.549043 40 H 3.377498 4.286156 4.935269 4.576994 4.858983 41 H 3.430228 3.791031 5.533251 6.177894 6.830599 42 H 4.920978 4.897742 7.008148 8.006915 8.724372 36 37 38 39 40 36 H 0.000000 37 H 1.812878 0.000000 38 H 1.788660 1.785966 0.000000 39 H 2.392092 2.321949 3.638894 0.000000 40 H 4.662200 4.663524 5.956131 2.428056 0.000000 41 H 6.723528 6.741106 7.890028 4.652408 2.366857 42 H 8.471233 8.792848 9.756726 6.634951 4.383345 41 42 41 H 0.000000 42 H 2.309778 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 -1.302677 0.210953 0.285492 2 8 0 0.073008 0.393839 -0.021632 3 6 0 0.849745 -0.692281 0.472040 4 8 0 0.458513 -1.880342 -0.200523 5 6 0 -0.889521 -2.229596 0.089515 6 6 0 -1.807330 -1.081914 -0.365593 7 1 0 -1.719349 -1.013473 -1.465836 8 8 0 -3.169140 -1.317063 0.029301 9 6 0 -3.970911 -0.275112 -0.568316 10 6 0 -3.600629 1.091467 0.034882 11 6 0 -2.118976 1.394268 -0.235147 12 8 0 -1.789048 2.594177 0.443907 13 1 0 -0.865361 2.782874 0.253437 14 1 0 -1.942251 1.529846 -1.318268 15 1 0 -3.743607 1.086183 1.130533 16 8 0 -4.422803 2.088657 -0.542871 17 1 0 -4.062162 2.931306 -0.248640 18 1 0 -3.815805 -0.251425 -1.661309 19 8 0 -5.338205 -0.610585 -0.432562 20 6 0 -5.844858 -0.610979 0.894221 21 1 0 -6.834221 -1.088917 0.848491 22 1 0 -5.205065 -1.193665 1.576070 23 1 0 -5.980620 0.414596 1.276723 24 1 0 -1.018316 -2.424231 1.171230 25 1 0 -1.109355 -3.161705 -0.453342 26 6 0 2.309262 -0.414828 0.211350 27 6 0 3.193129 -0.202066 1.254705 28 6 0 4.528086 0.066241 1.014835 29 6 0 5.014717 0.122670 -0.284166 30 6 0 4.123894 -0.083880 -1.328771 31 6 0 2.793725 -0.349184 -1.087221 32 1 0 2.115853 -0.504877 -1.928370 33 1 0 4.490894 -0.032392 -2.357344 34 8 0 6.315591 0.383969 -0.621245 35 6 0 7.219482 0.714233 0.417229 36 1 0 6.898459 1.622704 0.954904 37 1 0 7.351637 -0.124698 1.121460 38 1 0 8.185076 0.915819 -0.066976 39 1 0 5.183375 0.230351 1.872478 40 1 0 2.837906 -0.240161 2.288228 41 1 0 0.659755 -0.810412 1.558512 42 1 0 -1.433000 0.151119 1.382701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8465254 0.1072889 0.1007884 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 1895.3017951377 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= 3.86D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513758/Gau-18774.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.003092 0.000083 -0.001804 Ang= 0.41 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) = -1110.12918112 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.005822114 0.005648304 -0.001297194 2 8 -0.002707064 -0.007233858 0.002973531 3 6 0.000238795 0.003860174 0.002703500 4 8 0.003430528 -0.004188924 0.003055135 5 6 0.002252668 0.004348700 -0.008182878 6 6 0.014813129 -0.003130285 -0.001301502 7 1 -0.000699133 -0.003935475 -0.002333685 8 8 -0.015525681 0.004750587 0.012816286 9 6 0.002406894 0.005027295 -0.025839404 10 6 -0.006548264 -0.004628234 0.005254661 11 6 0.009288123 -0.001752439 0.003745892 12 8 -0.003895955 -0.003288978 -0.011068239 13 1 0.000227786 -0.000574016 0.008609258 14 1 0.004029579 0.000599018 -0.003769499 15 1 0.002869744 0.004283885 0.001700799 16 8 0.003949374 0.009249119 -0.005701863 17 1 -0.004510074 -0.006552202 0.004113118 18 1 0.002751318 -0.003559093 0.000125399 19 8 0.001018490 -0.002166662 0.016789426 20 6 0.001763893 -0.003278864 -0.005688703 21 1 -0.000785428 -0.000391268 0.004361887 22 1 -0.003552430 0.000403863 -0.001081239 23 1 0.002808451 0.001794184 0.001231533 24 1 -0.002836669 0.001604830 0.000283879 25 1 -0.002474497 -0.004198497 0.001382231 26 6 0.001518387 0.000341373 -0.015032267 27 6 0.004605437 -0.007929366 -0.011002239 28 6 0.008225252 -0.018543579 0.011063478 29 6 -0.000128065 -0.004645499 0.008789016 30 6 -0.009127764 0.018607450 0.009756724 31 6 -0.006194647 0.012697702 -0.004413534 32 1 0.002038512 -0.003376096 0.001156971 33 1 0.002238476 -0.004175624 -0.001128544 34 8 -0.001050078 0.002750195 -0.004243243 35 6 0.000886621 -0.002265777 0.005231426 36 1 0.003788979 0.001822668 0.000179380 37 1 -0.003836375 -0.001173794 -0.000619823 38 1 0.000262764 0.000411844 -0.004501649 39 1 -0.001921321 0.004397522 -0.000656318 40 1 -0.001319249 0.002981476 0.001930819 41 1 -0.002137935 0.002070956 0.000536933 42 1 -0.000340458 0.003337384 0.000070540 ------------------------------------------------------------------- Cartesian Forces: Max 0.025839404 RMS 0.006184759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015945031 RMS 0.003123267 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= -3.30D-02 DEPred=-3.46D-02 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0596D+00 Trust test= 9.54D-01 RLast= 3.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00602 0.00643 0.01047 0.01232 Eigenvalues --- 0.01456 0.01491 0.01582 0.01602 0.01608 Eigenvalues --- 0.01898 0.02014 0.02442 0.02644 0.02703 Eigenvalues --- 0.02791 0.02812 0.02824 0.02838 0.02845 Eigenvalues --- 0.02849 0.02856 0.03313 0.03933 0.04378 Eigenvalues --- 0.04810 0.04941 0.05078 0.05176 0.05374 Eigenvalues --- 0.05727 0.06041 0.06127 0.06411 0.06499 Eigenvalues --- 0.06798 0.06856 0.06968 0.07223 0.09291 Eigenvalues --- 0.09948 0.10004 0.10016 0.10644 0.10677 Eigenvalues --- 0.10775 0.11329 0.11444 0.12146 0.13863 Eigenvalues --- 0.14966 0.15956 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.16686 0.17762 Eigenvalues --- 0.18746 0.19705 0.20167 0.20839 0.21999 Eigenvalues --- 0.22894 0.23119 0.23972 0.24964 0.24997 Eigenvalues --- 0.24999 0.25044 0.27305 0.28112 0.28435 Eigenvalues --- 0.28655 0.30584 0.31272 0.31359 0.31569 Eigenvalues --- 0.31676 0.31712 0.31800 0.31839 0.31895 Eigenvalues --- 0.31927 0.31970 0.32019 0.32052 0.32088 Eigenvalues --- 0.32112 0.33129 0.33295 0.33310 0.33428 Eigenvalues --- 0.36711 0.37159 0.39212 0.39493 0.40119 Eigenvalues --- 0.40803 0.42778 0.42879 0.43188 0.44299 Eigenvalues --- 0.44485 0.49839 0.50131 0.50379 0.55681 Eigenvalues --- 0.56471 0.56604 0.58857 0.59356 0.59765 RFO step: Lambda=-4.44305651D-03 EMin= 5.41582158D-03 Quartic linear search produced a step of 0.43626. Iteration 1 RMS(Cart)= 0.05856618 RMS(Int)= 0.00116010 Iteration 2 RMS(Cart)= 0.00286849 RMS(Int)= 0.00032546 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00032545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68599 0.00306 0.00487 0.00359 0.00858 2.69457 R2 2.89695 -0.00092 -0.00336 -0.00516 -0.00891 2.88804 R3 2.88927 -0.00317 -0.00001 -0.01688 -0.01707 2.87220 R4 2.09106 -0.00288 -0.01019 0.00044 -0.00975 2.08130 R5 2.69025 0.00107 0.00212 0.00470 0.00662 2.69687 R6 2.68374 -0.00158 -0.00295 0.00210 -0.00070 2.68304 R7 2.85037 -0.00363 -0.00710 -0.00743 -0.01452 2.83585 R8 2.09621 -0.00288 -0.00820 -0.00219 -0.01039 2.08582 R9 2.68800 0.00276 0.00313 0.00607 0.00908 2.69708 R10 2.90715 -0.00393 -0.00571 -0.01781 -0.02333 2.88382 R11 2.09118 -0.00292 -0.00882 -0.00150 -0.01032 2.08087 R12 2.08028 -0.00504 -0.01365 -0.00461 -0.01826 2.06203 R13 2.08980 -0.00356 -0.01358 0.00163 -0.01195 2.07785 R14 2.71606 -0.00774 -0.00627 -0.01988 -0.02615 2.68991 R15 2.72910 -0.00540 -0.00492 -0.01225 -0.01701 2.71209 R16 2.90827 0.00007 -0.00278 0.00386 0.00133 2.90960 R17 2.08663 -0.00409 -0.01559 0.00181 -0.01378 2.07285 R18 2.67279 -0.01595 -0.01683 -0.03459 -0.05142 2.62136 R19 2.90299 -0.00094 0.00462 -0.01102 -0.00639 2.89660 R20 2.08806 -0.00289 -0.00974 -0.00014 -0.00988 2.07818 R21 2.67525 0.00134 0.00609 -0.00341 0.00268 2.67793 R22 2.67898 0.00446 0.00898 0.00287 0.01185 2.69083 R23 2.08963 -0.00315 -0.00988 -0.00112 -0.01101 2.07863 R24 1.81756 0.00860 0.01596 0.00080 0.01676 1.83432 R25 1.81914 0.00893 0.01587 0.00178 0.01765 1.83679 R26 2.68384 0.00184 0.00200 0.00356 0.00556 2.68941 R27 2.07814 -0.00425 -0.01279 -0.00211 -0.01491 2.06324 R28 2.08194 -0.00361 -0.01078 -0.00187 -0.01265 2.06929 R29 2.08431 -0.00330 -0.00960 -0.00206 -0.01165 2.07266 R30 2.61512 0.01065 0.03347 -0.01497 0.01846 2.63359 R31 2.62209 0.01385 0.03699 -0.01141 0.02554 2.64763 R32 2.61277 0.01364 0.03322 -0.00706 0.02615 2.63892 R33 2.06647 -0.00378 -0.00819 -0.00543 -0.01363 2.05284 R34 2.62352 0.01132 0.03333 -0.01229 0.02109 2.64461 R35 2.06308 -0.00463 -0.00852 -0.00854 -0.01706 2.04602 R36 2.62354 0.01359 0.03358 -0.00687 0.02675 2.65029 R37 2.58704 -0.00397 -0.00547 -0.00444 -0.00991 2.57713 R38 2.60349 0.01040 0.02999 -0.01134 0.01865 2.62214 R39 2.06603 -0.00459 -0.00852 -0.00845 -0.01697 2.04906 R40 2.06256 -0.00402 -0.00981 -0.00437 -0.01418 2.04838 R41 2.67550 0.00145 0.00051 0.00412 0.00462 2.68012 R42 2.08510 -0.00355 -0.01059 -0.00191 -0.01250 2.07261 R43 2.08488 -0.00345 -0.01043 -0.00169 -0.01212 2.07277 R44 2.07652 -0.00435 -0.01353 -0.00160 -0.01513 2.06139 A1 1.91278 0.00039 -0.00242 0.01118 0.00872 1.92150 A2 1.92152 0.00084 0.00907 -0.00267 0.00670 1.92823 A3 1.91262 0.00065 0.00354 -0.00130 0.00217 1.91479 A4 1.90957 0.00076 0.00598 -0.00059 0.00431 1.91388 A5 1.91427 -0.00160 -0.00773 -0.01401 -0.02171 1.89256 A6 1.89296 -0.00106 -0.00837 0.00721 -0.00067 1.89230 A7 1.93369 -0.00228 -0.00435 -0.00086 -0.00648 1.92721 A8 1.90044 0.00266 0.01599 0.02518 0.04035 1.94079 A9 1.90464 -0.00022 -0.00043 -0.00264 -0.00253 1.90211 A10 1.90440 -0.00167 -0.00848 -0.01287 -0.02130 1.88309 A11 1.91622 -0.00133 -0.00619 -0.00470 -0.01084 1.90537 A12 1.90453 -0.00096 -0.00572 -0.00542 -0.01076 1.89377 A13 1.93328 0.00156 0.00503 0.00091 0.00569 1.93897 A14 1.94971 0.00047 -0.00084 0.02410 0.02223 1.97195 A15 1.89853 -0.00056 -0.00312 -0.00760 -0.01156 1.88698 A16 1.93136 0.00113 0.00788 0.00074 0.00857 1.93993 A17 1.87193 -0.00023 -0.00166 -0.00029 -0.00152 1.87041 A18 1.92939 -0.00212 -0.01031 -0.00237 -0.01253 1.91686 A19 1.94621 0.00129 0.00632 0.00103 0.00762 1.95383 A20 1.88585 0.00059 0.00138 0.00867 0.01000 1.89585 A21 1.88297 0.00196 0.01089 -0.00265 0.00820 1.89116 A22 1.92215 -0.00166 -0.00685 -0.01473 -0.02221 1.89994 A23 1.91049 -0.00115 -0.00954 0.01396 0.00373 1.91422 A24 1.86819 0.00182 0.00626 0.02288 0.02952 1.89771 A25 1.94114 0.00051 0.00878 -0.00790 0.00118 1.94233 A26 1.93784 -0.00136 -0.00817 -0.01162 -0.02006 1.91778 A27 1.86951 0.00797 0.04243 0.03547 0.07823 1.94774 A28 1.92292 -0.00284 -0.01203 -0.00404 -0.01733 1.90559 A29 1.92528 -0.00136 -0.00805 -0.00907 -0.01699 1.90829 A30 1.90271 0.00173 0.01494 -0.01833 -0.00299 1.89971 A31 1.91253 -0.00035 -0.00206 0.00031 -0.00220 1.91033 A32 1.98842 0.00251 0.01006 0.00546 0.01582 2.00424 A33 1.80893 0.00043 -0.00221 0.02666 0.02425 1.83318 A34 1.91579 0.00104 0.00659 0.00682 0.01290 1.92869 A35 1.93186 -0.00083 -0.00714 -0.02664 -0.03388 1.89798 A36 1.90264 -0.00299 -0.01626 0.00410 -0.01195 1.89069 A37 1.87553 -0.00225 -0.01176 -0.00064 -0.01232 1.86321 A38 1.92790 0.00315 0.01903 -0.00462 0.01446 1.94236 A39 1.91017 0.00196 0.01017 0.02077 0.03058 1.94075 A40 1.87815 0.00073 0.01046 0.01441 0.02461 1.90276 A41 1.94734 0.00227 0.00961 0.01675 0.02695 1.97429 A42 1.92102 -0.00094 -0.00758 -0.01436 -0.02211 1.89891 A43 1.88294 -0.00283 -0.01355 -0.00799 -0.02191 1.86103 A44 1.92889 -0.00082 -0.00827 -0.02427 -0.03250 1.89639 A45 1.90520 0.00151 0.00905 0.01496 0.02354 1.92874 A46 1.86994 -0.00050 0.00055 -0.00510 -0.00455 1.86539 A47 1.84863 -0.00073 -0.00326 -0.00173 -0.00500 1.84363 A48 2.02039 0.00206 0.00748 0.00162 0.00910 2.02949 A49 1.85690 -0.00165 -0.00974 0.00114 -0.00857 1.84833 A50 1.95105 0.00050 0.00612 -0.00556 0.00054 1.95159 A51 1.94725 0.00034 0.00741 -0.00808 -0.00069 1.94657 A52 1.89477 0.00070 -0.00005 0.00691 0.00689 1.90165 A53 1.88367 0.00128 0.00129 0.01172 0.01304 1.89671 A54 1.92690 -0.00113 -0.00547 -0.00472 -0.01024 1.91666 A55 2.11296 -0.00106 -0.00450 0.00008 -0.00438 2.10858 A56 2.10400 -0.00056 -0.00188 -0.00058 -0.00243 2.10157 A57 2.06612 0.00162 0.00639 0.00054 0.00685 2.07298 A58 2.11263 0.00047 -0.00089 0.00476 0.00383 2.11646 A59 2.09410 -0.00036 0.00116 -0.00445 -0.00328 2.09082 A60 2.07644 -0.00011 -0.00027 -0.00028 -0.00054 2.07590 A61 2.10442 -0.00401 -0.01170 -0.00833 -0.01998 2.08444 A62 2.06283 0.00346 0.00997 0.01095 0.02090 2.08373 A63 2.11594 0.00055 0.00172 -0.00262 -0.00093 2.11501 A64 2.06356 0.00528 0.01827 0.00687 0.02515 2.08871 A65 2.17879 -0.00059 -0.00390 0.00127 -0.00275 2.17603 A66 2.04076 -0.00469 -0.01432 -0.00792 -0.02235 2.01841 A67 2.11326 -0.00328 -0.01160 -0.00411 -0.01567 2.09759 A68 2.07771 -0.00004 0.00211 -0.00733 -0.00525 2.07246 A69 2.09222 0.00333 0.00950 0.01144 0.02092 2.11314 A70 2.10633 -0.00008 -0.00046 0.00037 -0.00013 2.10620 A71 2.09168 -0.00071 -0.00012 -0.00619 -0.00629 2.08539 A72 2.08517 0.00079 0.00058 0.00584 0.00643 2.09160 A73 2.06074 0.00045 -0.00482 0.00896 0.00414 2.06488 A74 1.94307 0.00106 0.00870 -0.00478 0.00391 1.94698 A75 1.94689 0.00098 0.00879 -0.00564 0.00315 1.95003 A76 1.85521 -0.00152 -0.01106 0.00560 -0.00541 1.84979 A77 1.92824 -0.00261 -0.01074 -0.01267 -0.02346 1.90478 A78 1.89583 0.00108 0.00205 0.00953 0.01162 1.90745 A79 1.89179 0.00109 0.00197 0.00968 0.01169 1.90348 D1 -1.05347 0.00209 0.01269 0.01664 0.02981 -1.02366 D2 3.12854 0.00037 0.00127 0.01195 0.01452 -3.14012 D3 1.04793 0.00077 0.00388 0.00554 0.00985 1.05778 D4 0.95138 0.00148 0.00407 0.03460 0.03854 0.98992 D5 -1.08198 -0.00092 -0.00596 0.01675 0.01084 -1.07115 D6 3.06600 0.00261 0.01581 0.03165 0.04727 3.11327 D7 3.05981 0.00323 0.01735 0.03791 0.05512 3.11493 D8 1.02645 0.00083 0.00732 0.02007 0.02742 1.05386 D9 -1.10875 0.00436 0.02910 0.03496 0.06385 -1.04490 D10 -1.14902 0.00144 0.00612 0.03795 0.04399 -1.10503 D11 3.10080 -0.00096 -0.00391 0.02010 0.01629 3.11709 D12 0.96560 0.00256 0.01786 0.03500 0.05272 1.01833 D13 3.07116 0.00061 0.00186 0.00217 0.00332 3.07448 D14 -1.14969 -0.00108 -0.00287 0.01092 0.00822 -1.14147 D15 0.96817 0.00171 0.00982 0.03122 0.04082 1.00898 D16 0.96805 -0.00087 -0.00430 -0.00960 -0.01455 0.95350 D17 3.03039 -0.00257 -0.00903 -0.00085 -0.00965 3.02074 D18 -1.13494 0.00023 0.00366 0.01945 0.02295 -1.11199 D19 -1.11946 0.00125 0.00654 0.00342 0.00958 -1.10989 D20 0.94287 -0.00044 0.00181 0.01217 0.01448 0.95735 D21 3.06073 0.00235 0.01450 0.03247 0.04708 3.10781 D22 1.11815 -0.00201 -0.00975 -0.06571 -0.07556 1.04260 D23 -3.07360 -0.00217 -0.00811 -0.05798 -0.06579 -3.13939 D24 -0.95898 -0.00143 -0.00746 -0.06641 -0.07324 -1.03222 D25 -1.12530 0.00132 0.00888 0.05480 0.06440 -1.06090 D26 3.07365 0.00077 0.00336 0.04556 0.04937 3.12302 D27 0.95175 0.00029 0.00480 0.05084 0.05576 1.00751 D28 1.98208 -0.00111 -0.00724 -0.00923 -0.01618 1.96590 D29 -1.14417 -0.00119 -0.00782 -0.01206 -0.01955 -1.16372 D30 -2.21944 0.00120 0.00832 0.01707 0.02501 -2.19442 D31 0.93749 0.00112 0.00774 0.01424 0.02165 0.95914 D32 -0.11485 0.00013 0.00038 0.00781 0.00821 -0.10663 D33 3.04208 0.00005 -0.00020 0.00499 0.00485 3.04693 D34 1.04863 -0.00222 -0.01257 -0.01951 -0.03231 1.01632 D35 -1.07413 0.00006 -0.00276 -0.01209 -0.01464 -1.08876 D36 -3.12728 -0.00113 -0.00772 -0.02273 -0.03054 3.12536 D37 -0.94013 0.00010 -0.00241 -0.01881 -0.02111 -0.96124 D38 1.12808 0.00016 -0.00165 -0.02528 -0.02684 1.10124 D39 -3.03555 -0.00003 -0.00257 -0.02955 -0.03169 -3.06723 D40 1.18383 -0.00020 -0.00127 -0.02432 -0.02565 1.15818 D41 -3.03114 -0.00014 -0.00050 -0.03080 -0.03138 -3.06252 D42 -0.91159 -0.00033 -0.00142 -0.03507 -0.03623 -0.94781 D43 -3.00104 -0.00003 -0.00221 -0.01429 -0.01648 -3.01751 D44 -0.93282 0.00003 -0.00144 -0.02076 -0.02221 -0.95503 D45 1.18674 -0.00016 -0.00236 -0.02503 -0.02706 1.15968 D46 1.17428 -0.00173 -0.01547 -0.03186 -0.04801 1.12627 D47 -3.02987 0.00027 -0.00256 -0.03109 -0.03466 -3.06453 D48 -0.95151 0.00201 0.00578 -0.01514 -0.01009 -0.96160 D49 -1.14925 0.00247 0.01682 0.03863 0.05533 -1.09392 D50 0.96452 -0.00072 0.00031 0.03046 0.03110 0.99562 D51 2.93988 0.00002 0.00178 0.04732 0.04925 2.98913 D52 1.05309 -0.00495 -0.02990 -0.03142 -0.06081 0.99229 D53 -1.01438 -0.00231 -0.01512 -0.01855 -0.03306 -1.04744 D54 -3.11628 -0.00231 -0.01239 -0.03030 -0.04257 3.12433 D55 -1.06829 -0.00120 -0.01019 -0.01774 -0.02771 -1.09600 D56 -3.13576 0.00144 0.00459 -0.00487 0.00003 -3.13573 D57 1.04552 0.00144 0.00732 -0.01662 -0.00947 1.03605 D58 -3.08550 -0.00303 -0.01216 -0.05461 -0.06672 3.13097 D59 1.13022 -0.00040 0.00262 -0.04174 -0.03898 1.09124 D60 -0.97169 -0.00039 0.00535 -0.05349 -0.04848 -1.02017 D61 1.17237 0.00022 0.00339 0.01115 0.01426 1.18663 D62 -0.98323 0.00083 0.00113 0.02649 0.02801 -0.95521 D63 -3.06037 -0.00034 -0.00021 0.00613 0.00580 -3.05457 D64 -0.94192 0.00033 0.00386 0.00024 0.00483 -0.93709 D65 -3.04535 -0.00121 -0.00610 -0.02332 -0.02869 -3.07404 D66 1.15610 -0.00085 -0.00364 -0.02254 -0.02612 1.12998 D67 1.16005 -0.00143 -0.00807 -0.02841 -0.03602 1.12404 D68 -0.94338 -0.00296 -0.01803 -0.05197 -0.06954 -1.01291 D69 -3.02511 -0.00260 -0.01556 -0.05119 -0.06697 -3.09207 D70 -3.04045 0.00138 0.00807 -0.00629 0.00195 -3.03850 D71 1.13931 -0.00015 -0.00189 -0.02985 -0.03157 1.10773 D72 -0.94243 0.00021 0.00058 -0.02908 -0.02900 -0.97143 D73 -2.98357 -0.00073 -0.00575 0.00441 -0.00126 -2.98483 D74 -0.87718 0.00060 0.00424 0.01258 0.01601 -0.86116 D75 1.18442 0.00093 0.00678 0.02173 0.02923 1.21364 D76 1.10159 -0.00006 -0.00462 -0.02453 -0.02858 1.07301 D77 -3.12214 0.00039 0.00548 -0.00226 0.00328 -3.11886 D78 -1.02543 -0.00140 -0.00721 -0.02762 -0.03545 -1.06088 D79 -2.93790 0.00015 0.00166 -0.00571 -0.00406 -2.94196 D80 -0.87222 0.00026 -0.00093 0.00029 -0.00070 -0.87292 D81 1.29505 -0.00059 0.00186 -0.01614 -0.01422 1.28083 D82 -3.12952 0.00003 0.00031 -0.00011 0.00018 -3.12934 D83 0.00693 0.00018 0.00097 0.00474 0.00570 0.01263 D84 -0.00294 0.00010 0.00080 0.00265 0.00341 0.00047 D85 3.13351 0.00025 0.00146 0.00750 0.00893 -3.14074 D86 3.13122 -0.00007 -0.00050 -0.00136 -0.00189 3.12933 D87 -0.00604 -0.00025 -0.00130 -0.00678 -0.00803 -0.01407 D88 0.00456 -0.00013 -0.00097 -0.00411 -0.00509 -0.00054 D89 -3.13270 -0.00031 -0.00176 -0.00952 -0.01123 3.13925 D90 -0.00490 0.00013 0.00059 0.00384 0.00439 -0.00051 D91 3.13761 0.00017 0.00085 0.00547 0.00633 -3.13924 D92 -3.14140 -0.00002 -0.00007 -0.00095 -0.00107 3.14071 D93 0.00111 0.00003 0.00019 0.00067 0.00087 0.00197 D94 0.01091 -0.00026 -0.00157 -0.00865 -0.01032 0.00059 D95 3.13866 0.00033 0.00212 0.01060 0.01291 -3.13162 D96 -3.13163 -0.00031 -0.00184 -0.01032 -0.01228 3.13927 D97 -0.00388 0.00028 0.00186 0.00894 0.01094 0.00706 D98 -0.00933 0.00022 0.00139 0.00719 0.00868 -0.00066 D99 3.13091 0.00031 0.00184 0.01007 0.01197 -3.14030 D100 -3.13818 -0.00035 -0.00211 -0.01060 -0.01263 3.13238 D101 0.00207 -0.00026 -0.00166 -0.00772 -0.00933 -0.00726 D102 -0.08141 0.00050 0.00192 0.02715 0.02930 -0.05211 D103 3.04650 0.00115 0.00595 0.04629 0.05202 3.09852 D104 0.00165 -0.00004 -0.00021 -0.00089 -0.00101 0.00063 D105 3.13892 0.00013 0.00058 0.00448 0.00512 -3.13914 D106 -3.13859 -0.00013 -0.00065 -0.00378 -0.00437 3.14023 D107 -0.00131 0.00004 0.00014 0.00159 0.00177 0.00045 D108 -1.04790 0.00107 0.00141 0.01859 0.01993 -1.02797 D109 1.11491 -0.00082 0.00011 -0.00560 -0.00541 1.10950 D110 -3.10949 0.00011 0.00072 0.00637 0.00709 -3.10239 Item Value Threshold Converged? Maximum Force 0.015945 0.000450 NO RMS Force 0.003123 0.000300 NO Maximum Displacement 0.223394 0.001800 NO RMS Displacement 0.059769 0.001200 NO Predicted change in Energy=-4.798847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031466 -0.033387 -0.001020 2 8 0 -0.036221 -0.113380 1.422632 3 6 0 1.298201 -0.081702 1.927600 4 8 0 1.961632 1.115526 1.550319 5 6 0 2.069348 1.270949 0.135670 6 6 0 0.661267 1.251937 -0.452367 7 1 0 0.102757 2.113613 -0.059183 8 8 0 0.694375 1.304607 -1.874446 9 6 0 -0.625836 1.389803 -2.430786 10 6 0 -1.413454 0.119440 -2.061336 11 6 0 -1.452189 -0.064929 -0.540143 12 8 0 -2.115397 -1.301150 -0.296254 13 1 0 -2.160507 -1.411532 0.667077 14 1 0 -2.017369 0.769214 -0.098901 15 1 0 -0.888098 -0.754444 -2.473309 16 8 0 -2.719567 0.232653 -2.599315 17 1 0 -3.222167 -0.510544 -2.225409 18 1 0 -1.137072 2.269029 -2.019935 19 8 0 -0.523399 1.636547 -3.791981 20 6 0 0.013428 0.583489 -4.584642 21 1 0 0.210951 1.018789 -5.566255 22 1 0 0.951641 0.199885 -4.170306 23 1 0 -0.704173 -0.237561 -4.702550 24 1 0 2.670453 0.462166 -0.308254 25 1 0 2.574551 2.220833 -0.046429 26 6 0 1.255716 -0.170661 3.425027 27 6 0 1.745923 -1.294465 4.087580 28 6 0 1.697884 -1.393433 5.479698 29 6 0 1.147754 -0.344483 6.225063 30 6 0 0.652064 0.790043 5.566219 31 6 0 0.707328 0.872853 4.182217 32 1 0 0.324666 1.753290 3.678872 33 1 0 0.230203 1.594318 6.158604 34 8 0 1.057226 -0.323573 7.585653 35 6 0 1.492864 -1.464764 8.306319 36 1 0 0.939382 -2.364029 8.009842 37 1 0 2.566873 -1.643420 8.173317 38 1 0 1.294923 -1.249956 9.357323 39 1 0 2.089508 -2.279501 5.963200 40 1 0 2.175385 -2.112983 3.516899 41 1 0 1.845193 -0.936842 1.494197 42 1 0 0.518652 -0.890922 -0.419395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425906 0.000000 3 C 2.343060 1.427123 0.000000 4 O 2.774725 2.349028 1.419802 0.000000 5 C 2.476569 2.829498 2.373888 1.427232 0.000000 6 C 1.528284 2.422025 2.801522 2.391717 1.526054 7 H 2.151977 2.678542 3.193086 2.653694 2.148379 8 O 2.413875 3.662674 4.091701 3.656598 2.435621 9 C 2.877934 4.178042 4.986259 4.755987 3.723552 10 C 2.485587 3.753533 4.827540 5.042563 4.275829 11 C 1.519901 2.420702 3.695225 4.173450 3.826554 12 O 2.457062 2.947598 4.252674 5.086484 4.930957 13 H 2.622680 2.601663 3.914081 4.915096 5.036841 14 H 2.144192 2.649337 3.977911 4.321147 4.124078 15 H 2.714029 4.039184 4.959888 5.273266 4.433449 16 O 3.748039 4.847282 6.060878 6.317638 5.611765 17 H 3.918692 4.859649 6.153464 6.616041 6.062057 18 H 3.255687 4.328859 5.199955 4.866133 3.990480 19 O 4.171577 5.521935 6.243734 5.914981 4.720427 20 C 4.625164 6.047762 6.671014 6.458816 5.194300 21 H 5.669010 7.084309 7.651866 7.329383 6.002430 22 H 4.289972 5.688142 6.114234 5.880819 4.575792 23 H 4.753799 6.162745 6.927676 6.930781 5.777230 24 H 2.764116 3.263940 2.679163 2.093705 1.101147 25 H 3.445997 3.797739 3.290521 2.036413 1.091179 26 C 3.662442 2.383688 1.500668 2.380572 3.682405 27 C 4.633150 3.416569 2.517292 3.506035 4.722663 28 C 5.905816 4.594066 3.807596 4.669525 5.982939 29 C 6.344403 4.951621 4.308117 4.964600 6.367076 30 C 5.669163 4.296420 3.796969 4.236551 5.633012 31 C 4.343566 3.023381 2.518651 2.925587 4.288137 32 H 4.106173 2.950478 2.716969 2.759917 3.978800 33 H 6.376431 5.041493 4.674511 4.946047 6.305772 34 O 7.669881 6.262798 5.668345 6.270105 7.685646 35 C 8.566465 7.179797 6.529840 7.247150 8.635738 36 H 8.399307 7.029122 6.506261 7.407951 8.745997 37 H 8.727163 7.395193 6.561819 7.200154 8.564161 38 H 9.529845 8.125459 7.521011 8.184701 9.591329 39 H 6.716806 5.461461 4.662890 5.569208 6.823943 40 H 4.644424 3.643565 2.724230 3.786344 4.784867 41 H 2.563934 2.054977 1.103768 2.056434 2.601957 42 H 1.101378 2.074974 2.602099 3.160348 2.717801 6 7 8 9 10 6 C 0.000000 7 H 1.099551 0.000000 8 O 1.423438 2.073567 0.000000 9 C 2.364272 2.584425 1.435176 0.000000 10 C 2.859335 3.206905 2.425385 1.539694 0.000000 11 C 2.491694 2.719416 2.874670 2.524606 1.532815 12 O 3.775247 4.078850 4.144331 3.743828 2.371986 13 H 4.038518 4.251642 4.689040 4.449657 3.216551 14 H 2.744641 2.510761 3.285234 2.785531 2.153618 15 H 3.241960 3.877570 2.665061 2.160645 1.099724 16 O 4.132598 4.237427 3.650961 2.398146 1.417099 17 H 4.618558 4.757505 4.330964 3.224040 1.922301 18 H 2.593409 2.325055 2.074964 1.096905 2.167680 19 O 3.564320 3.814897 2.295669 1.387165 2.467578 20 C 4.235825 4.777974 2.885977 2.387027 2.935712 21 H 5.138967 5.615887 3.734279 3.266348 3.966355 22 H 3.874816 4.613490 2.560775 2.632540 3.169842 23 H 4.706069 5.266879 3.511750 2.795597 2.757996 24 H 2.163639 3.063067 2.658486 4.028793 4.457472 25 H 2.182705 2.474152 2.777801 4.076549 4.937600 26 C 4.172690 4.322839 5.529550 6.345536 6.108093 27 C 5.317120 5.613433 6.588374 7.437716 7.056199 28 C 6.577383 6.747074 7.897461 8.701830 8.296771 29 C 6.882826 6.828323 8.278109 9.004282 8.685587 30 C 6.036291 5.805060 7.458556 8.120642 7.930679 31 C 4.650290 4.460321 6.072046 6.765824 6.636814 32 H 4.175140 3.761932 5.583667 6.193828 6.216150 33 H 6.633851 6.240736 8.051663 8.634364 8.511421 34 O 8.200536 8.080495 9.606045 10.300360 9.968196 35 C 9.207964 9.204282 10.580878 11.310299 10.883228 36 H 9.206603 9.265979 10.545997 11.204815 10.636357 37 H 9.296067 9.378765 10.637418 11.482197 11.121997 38 H 10.143521 10.070027 11.534257 12.231810 11.815089 39 H 7.461262 7.714643 8.730459 9.554888 9.078482 40 H 5.419439 5.911706 6.552856 7.449249 6.998584 41 H 3.159358 3.841139 4.206688 5.188907 4.937239 42 H 2.147853 3.054497 2.639773 3.249193 2.729438 11 12 13 14 15 11 C 0.000000 12 O 1.423927 0.000000 13 H 1.942275 0.970682 0.000000 14 H 1.099963 2.082058 2.315785 0.000000 15 H 2.128558 2.558265 3.451494 3.038849 0.000000 16 O 2.436184 2.832255 3.699352 2.651989 2.084351 17 H 2.484253 2.360432 3.210198 2.758868 2.359835 18 H 2.781447 4.083427 4.670544 2.591281 3.067397 19 O 3.785779 4.835766 5.643944 4.077138 2.754766 20 C 4.350454 5.145293 6.023840 4.927525 2.657168 21 H 5.403913 6.210228 7.098218 5.909286 3.730761 22 H 4.361950 5.164117 5.973474 5.071045 2.678653 23 H 4.232607 4.747444 5.686124 4.892000 2.295760 24 H 4.162665 5.100372 5.272588 4.702530 4.339457 25 H 4.656512 5.870468 6.010319 4.816190 5.170296 26 C 4.802760 5.146876 4.562524 4.900461 6.302944 27 C 5.758081 5.841903 5.193624 5.995645 7.090483 28 C 6.922887 6.921795 6.168373 7.042792 8.387248 29 C 7.252990 7.354654 6.555485 7.158969 8.942842 30 C 6.515099 6.811792 6.062927 6.262579 8.330159 31 C 5.276706 5.722828 5.079281 5.075696 7.034878 32 H 4.925771 5.575405 5.026240 4.552484 6.753433 33 H 7.103292 7.453238 6.701305 6.699906 9.015387 34 O 8.508385 8.552523 7.707409 8.348634 10.254397 35 C 9.428296 9.330090 8.468056 9.378706 11.062274 36 H 9.171026 8.913619 8.027002 9.182119 10.762291 37 H 9.724653 9.683720 8.873868 9.760414 11.228435 38 H 10.339766 10.238381 9.353421 10.220984 12.040555 39 H 7.729257 7.603890 6.845795 7.931593 9.075605 40 H 5.814930 5.797414 5.235788 6.241816 6.863902 41 H 3.971335 4.361732 4.117656 4.513090 4.821333 42 H 2.140341 2.668644 2.937574 3.047978 2.493218 16 17 18 19 20 16 O 0.000000 17 H 0.971985 0.000000 18 H 2.643255 3.480785 0.000000 19 O 2.866448 3.787809 1.979084 0.000000 20 C 3.396156 4.151140 3.277563 1.423174 0.000000 21 H 4.243664 5.028560 3.994577 2.017162 1.091817 22 H 3.993351 4.659185 3.642551 2.093530 1.095020 23 H 2.950680 3.542745 3.696866 2.091434 1.096803 24 H 5.861225 6.272529 4.548830 4.869929 5.036069 25 H 6.204657 6.768332 4.203951 4.895696 5.462200 26 C 7.228985 7.217643 6.428463 7.649604 8.140443 27 C 8.184573 8.071571 7.636222 8.707934 9.040779 28 C 9.350320 9.184501 8.814483 10.003944 10.394064 29 C 9.651885 9.514949 8.945997 10.346902 10.908599 30 C 8.851809 8.798333 7.933357 9.469645 10.173028 31 C 7.625132 7.642799 6.619502 8.104674 8.799036 32 H 7.141101 7.250207 5.905851 7.519740 8.351705 33 H 9.341114 9.308113 8.319446 9.979170 10.792873 34 O 10.876908 10.705377 10.188418 11.652939 12.248607 35 C 11.813494 11.578400 11.291116 12.651178 13.136246 36 H 11.518892 11.203314 11.241589 12.547006 12.967894 37 H 12.145604 11.955329 11.529478 12.785786 13.200179 38 H 12.699427 12.454337 12.154829 13.584638 14.120274 39 H 10.136803 9.919496 9.738089 10.831724 11.124917 40 H 8.177447 8.042106 7.799419 8.646510 8.807951 41 H 6.241922 6.300423 5.614325 6.338472 6.528327 42 H 4.062085 4.171342 3.910044 4.341463 4.447294 21 22 23 24 25 21 H 0.000000 22 H 1.779859 0.000000 23 H 1.778160 1.793422 0.000000 24 H 5.831428 4.235393 5.584582 0.000000 25 H 6.123723 4.870773 6.202677 1.780635 0.000000 26 C 9.129593 7.610443 8.360810 4.042195 4.416965 27 C 10.045088 8.429510 9.186207 4.823263 5.489442 28 C 11.403634 9.809084 10.525403 6.155448 6.661047 29 C 11.906774 10.411459 11.083943 6.756739 6.924464 30 C 11.143558 9.758993 10.408793 6.220196 6.102863 31 C 9.762192 8.383151 9.064460 4.918013 4.815083 32 H 9.274955 8.025943 8.675842 4.802801 4.377036 33 H 11.738991 10.447550 11.054117 7.004059 6.662651 34 O 13.247294 11.768081 12.414099 8.095287 8.186877 35 C 14.151312 12.598815 13.250044 8.905653 9.193589 36 H 14.010156 12.447080 12.993385 8.954033 9.412664 37 H 14.192025 12.584585 13.359047 8.739638 9.082772 38 H 15.133915 13.609432 14.237323 9.911954 10.105166 39 H 12.138204 10.494285 11.213045 6.869161 7.523557 40 H 9.806665 8.120347 8.908895 4.637703 5.624821 41 H 7.506345 5.846125 6.737056 2.426336 3.588370 42 H 5.498349 3.930226 4.501955 2.544298 3.748180 26 27 28 29 30 26 C 0.000000 27 C 1.393633 0.000000 28 C 2.431534 1.396459 0.000000 29 C 2.807503 2.414354 1.399466 0.000000 30 C 2.423232 2.779942 2.422559 1.402474 0.000000 31 C 1.401067 2.405183 2.792975 2.418492 1.387578 32 H 2.152413 3.387599 3.876928 3.400178 2.144088 33 H 3.411638 3.864145 3.397302 2.145989 1.084318 34 O 4.168164 3.695058 2.447466 1.363759 2.341455 35 C 5.055488 4.229752 2.834944 2.388673 3.646813 36 H 5.092294 4.144709 2.814073 2.703224 4.000252 37 H 5.141441 4.181983 2.841341 2.738034 4.047863 38 H 6.029806 5.289195 3.901146 3.263832 4.352854 39 H 3.403635 2.146228 1.082709 2.167894 3.412614 40 H 2.151010 1.086318 2.144374 3.393783 3.866236 41 H 2.159310 2.619806 4.014275 4.818548 4.581163 42 H 3.980153 4.688481 6.036754 6.696505 6.218602 31 32 33 34 35 31 C 0.000000 32 H 1.083953 0.000000 33 H 2.157375 2.486617 0.000000 34 O 3.624534 4.484746 2.529574 0.000000 35 C 4.805178 5.756199 3.945248 1.418258 0.000000 36 H 5.018164 6.007286 4.427023 2.087410 1.096776 37 H 5.071334 6.063429 4.472365 2.089588 1.096860 38 H 5.624350 6.496591 4.410820 2.013331 1.090841 39 H 3.875520 4.959458 4.301357 2.742921 2.551468 40 H 3.393090 4.289460 4.950396 4.583342 4.881041 41 H 3.434412 3.784392 5.547221 6.172750 6.841626 42 H 4.931666 4.881115 7.037733 8.043180 8.798663 36 37 38 39 40 36 H 0.000000 37 H 1.787380 0.000000 38 H 1.784173 1.781724 0.000000 39 H 2.349187 2.348850 3.634750 0.000000 40 H 4.666611 4.696380 5.969136 2.453464 0.000000 41 H 6.731344 6.755052 7.888574 4.672730 2.362977 42 H 8.567327 8.865448 9.814057 6.718128 4.442140 41 42 41 H 0.000000 42 H 2.328874 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 -1.306150 0.222555 0.313047 2 8 0 0.078415 0.442803 0.052895 3 6 0 0.855098 -0.656935 0.526202 4 8 0 0.469440 -1.867947 -0.106693 5 6 0 -0.894325 -2.212985 0.134315 6 6 0 -1.769182 -1.066539 -0.364812 7 1 0 -1.632954 -0.965557 -1.451208 8 8 0 -3.142168 -1.297393 -0.068516 9 6 0 -3.981661 -0.274240 -0.623618 10 6 0 -3.620663 1.078806 0.016385 11 6 0 -2.134813 1.392145 -0.192399 12 8 0 -1.872435 2.605784 0.504600 13 1 0 -0.936906 2.818732 0.357417 14 1 0 -1.949808 1.518479 -1.269307 15 1 0 -3.780617 1.010043 1.102239 16 8 0 -4.443244 2.078217 -0.560424 17 1 0 -4.088940 2.925277 -0.241501 18 1 0 -3.820430 -0.220400 -1.707272 19 8 0 -5.307749 -0.653440 -0.475553 20 6 0 -5.807654 -0.690321 0.856423 21 1 0 -6.772727 -1.197757 0.799790 22 1 0 -5.147582 -1.254741 1.523360 23 1 0 -5.964578 0.319158 1.255551 24 1 0 -1.077561 -2.383106 1.206699 25 1 0 -1.091779 -3.141088 -0.404487 26 6 0 2.303838 -0.390672 0.239389 27 6 0 3.208464 -0.172008 1.276718 28 6 0 4.555715 0.090941 1.020067 29 6 0 5.007605 0.135428 -0.303686 30 6 0 4.103854 -0.083386 -1.353585 31 6 0 2.768288 -0.343517 -1.081615 32 1 0 2.075054 -0.514071 -1.897270 33 1 0 4.470486 -0.046641 -2.373378 34 8 0 6.298308 0.371483 -0.675443 35 6 0 7.249463 0.652866 0.338256 36 1 0 6.967190 1.538010 0.921145 37 1 0 7.382346 -0.197796 1.017827 38 1 0 8.190541 0.846610 -0.178241 39 1 0 5.232551 0.254128 1.849236 40 1 0 2.866450 -0.205525 2.307247 41 1 0 0.676593 -0.756248 1.610903 42 1 0 -1.469122 0.123607 1.397797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8448453 0.1072209 0.1008653 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 1895.4810822329 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-13362/513758/Gau-18774.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000527 -0.000338 -0.001271 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) = -1110.13429963 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.001780956 -0.000587178 -0.000010061 2 8 -0.000520507 0.000162299 -0.000519352 3 6 0.002042020 0.000354202 -0.000647041 4 8 -0.000495556 -0.001221218 0.001275415 5 6 -0.002347055 0.000179092 -0.001296826 6 6 0.000318038 0.000080265 -0.004731042 7 1 -0.000248636 0.001075915 0.001541615 8 8 0.001521265 0.000445647 0.003209830 9 6 0.001056931 0.000070541 -0.003579582 10 6 -0.001682532 0.000157269 0.001017696 11 6 0.001025462 0.000441237 -0.000543662 12 8 -0.000252826 0.000949875 0.000300447 13 1 0.000204138 -0.000345456 0.000277331 14 1 -0.001155503 0.000469150 0.000844276 15 1 0.000014922 -0.000534061 -0.001164147 16 8 0.001635130 -0.000927511 0.000625145 17 1 -0.000300376 -0.000010901 0.000355651 18 1 -0.001168994 0.001069957 0.000572807 19 8 0.000235915 -0.000192288 0.002704226 20 6 0.000081098 -0.000714920 -0.001873141 21 1 -0.000037666 0.000356237 -0.000309551 22 1 0.000415567 0.000015249 0.000462126 23 1 -0.000308667 -0.000115881 -0.000062135 24 1 0.000217803 -0.000527660 0.000201914 25 1 0.000495209 0.000782499 0.000358500 26 6 0.000509984 -0.000852430 0.000094831 27 6 -0.000623540 0.001078140 -0.000712866 28 6 -0.000397300 0.000212875 0.000694055 29 6 0.001264508 -0.000846883 0.000663140 30 6 -0.000264409 0.001129707 -0.002333764 31 6 -0.000650961 0.000203844 0.002004675 32 1 -0.000131243 0.000730962 -0.000695552 33 1 -0.000178216 0.000342478 0.000879527 34 8 -0.000768777 -0.000114935 0.000004495 35 6 0.000090922 0.000210672 0.000380840 36 1 -0.000444326 -0.000628351 -0.000172822 37 1 0.000823651 -0.000013012 -0.000463588 38 1 -0.000242969 0.000248868 0.000404127 39 1 0.000322103 -0.000541637 0.000530433 40 1 0.000372354 -0.000592037 -0.000588839 41 1 0.000329392 -0.000842711 0.000000875 42 1 0.001024602 -0.001157910 0.000299998 ------------------------------------------------------------------- Cartesian Forces: Max 0.004731042 RMS 0.001017671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003216091 RMS 0.000550081 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= -5.12D-03 DEPred=-4.80D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 8.4853D-01 1.1429D+00 Trust test= 1.07D+00 RLast= 3.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00590 0.00642 0.01023 0.01230 Eigenvalues --- 0.01457 0.01491 0.01546 0.01581 0.01600 Eigenvalues --- 0.01904 0.02007 0.02269 0.02652 0.02723 Eigenvalues --- 0.02790 0.02813 0.02825 0.02838 0.02845 Eigenvalues --- 0.02848 0.02856 0.03158 0.03916 0.04329 Eigenvalues --- 0.04820 0.04944 0.05027 0.05067 0.05340 Eigenvalues --- 0.05729 0.05993 0.06216 0.06406 0.06502 Eigenvalues --- 0.06849 0.06921 0.06958 0.07234 0.09209 Eigenvalues --- 0.09888 0.09991 0.10025 0.10653 0.10668 Eigenvalues --- 0.10793 0.11299 0.11461 0.12245 0.14201 Eigenvalues --- 0.15128 0.15809 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16065 0.16881 0.17993 Eigenvalues --- 0.18760 0.19817 0.20206 0.20868 0.21997 Eigenvalues --- 0.22784 0.23216 0.23780 0.24860 0.24998 Eigenvalues --- 0.25033 0.25078 0.27273 0.28061 0.28473 Eigenvalues --- 0.28667 0.30666 0.31283 0.31403 0.31648 Eigenvalues --- 0.31685 0.31776 0.31837 0.31867 0.31915 Eigenvalues --- 0.31964 0.31999 0.32051 0.32086 0.32110 Eigenvalues --- 0.32485 0.33279 0.33307 0.33401 0.33475 Eigenvalues --- 0.36392 0.37128 0.39086 0.39304 0.40212 Eigenvalues --- 0.41028 0.42742 0.42883 0.43185 0.44324 Eigenvalues --- 0.44555 0.49847 0.50297 0.50377 0.55403 Eigenvalues --- 0.56261 0.56568 0.58615 0.59329 0.59390 RFO step: Lambda=-4.26043700D-04 EMin= 5.41553312D-03 Quartic linear search produced a step of -0.00191. Iteration 1 RMS(Cart)= 0.01641392 RMS(Int)= 0.00008035 Iteration 2 RMS(Cart)= 0.00017235 RMS(Int)= 0.00001420 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69457 -0.00005 -0.00002 0.00006 0.00003 2.69461 R2 2.88804 0.00099 0.00002 0.00276 0.00276 2.89080 R3 2.87220 -0.00069 0.00003 -0.00477 -0.00474 2.86746 R4 2.08130 0.00130 0.00002 0.00367 0.00369 2.08499 R5 2.69687 0.00088 -0.00001 0.00248 0.00248 2.69935 R6 2.68304 -0.00122 0.00000 -0.00292 -0.00291 2.68013 R7 2.83585 0.00066 0.00003 0.00161 0.00164 2.83749 R8 2.08582 0.00082 0.00002 0.00215 0.00217 2.08799 R9 2.69708 0.00087 -0.00002 0.00251 0.00250 2.69958 R10 2.88382 -0.00075 0.00004 -0.00373 -0.00369 2.88013 R11 2.08087 0.00043 0.00002 0.00091 0.00093 2.08180 R12 2.06203 0.00085 0.00003 0.00194 0.00197 2.06400 R13 2.07785 0.00152 0.00002 0.00432 0.00434 2.08219 R14 2.68991 -0.00213 0.00005 -0.00607 -0.00601 2.68390 R15 2.71209 0.00100 0.00003 0.00349 0.00352 2.71561 R16 2.90960 0.00164 -0.00000 0.00623 0.00623 2.91583 R17 2.07285 0.00162 0.00003 0.00456 0.00459 2.07743 R18 2.62136 -0.00099 0.00010 -0.00428 -0.00418 2.61718 R19 2.89660 0.00017 0.00001 -0.00000 0.00001 2.89661 R20 2.07818 0.00087 0.00002 0.00230 0.00232 2.08049 R21 2.67793 -0.00168 -0.00001 -0.00364 -0.00364 2.67429 R22 2.69083 -0.00040 -0.00002 -0.00044 -0.00046 2.69037 R23 2.07863 0.00129 0.00002 0.00359 0.00361 2.08224 R24 1.83432 0.00030 -0.00003 0.00118 0.00115 1.83547 R25 1.83679 0.00030 -0.00003 0.00120 0.00117 1.83796 R26 2.68941 0.00139 -0.00001 0.00343 0.00342 2.69283 R27 2.06324 0.00041 0.00003 0.00068 0.00071 2.06394 R28 2.06929 0.00053 0.00002 0.00112 0.00114 2.07043 R29 2.07266 0.00029 0.00002 0.00044 0.00047 2.07312 R30 2.63359 -0.00038 -0.00004 0.00017 0.00013 2.63372 R31 2.64763 0.00150 -0.00005 0.00373 0.00368 2.65131 R32 2.63892 0.00115 -0.00005 0.00313 0.00308 2.64201 R33 2.05284 0.00090 0.00003 0.00218 0.00221 2.05505 R34 2.64461 0.00000 -0.00004 0.00098 0.00094 2.64555 R35 2.04602 0.00080 0.00003 0.00174 0.00177 2.04779 R36 2.65029 0.00166 -0.00005 0.00415 0.00410 2.65439 R37 2.57713 0.00018 0.00002 -0.00000 0.00002 2.57715 R38 2.62214 -0.00057 -0.00004 -0.00016 -0.00019 2.62195 R39 2.04906 0.00080 0.00003 0.00177 0.00181 2.05087 R40 2.04838 0.00096 0.00003 0.00233 0.00235 2.05073 R41 2.68012 0.00029 -0.00001 0.00083 0.00082 2.68094 R42 2.07261 0.00079 0.00002 0.00195 0.00197 2.07458 R43 2.07277 0.00086 0.00002 0.00220 0.00222 2.07499 R44 2.06139 0.00048 0.00003 0.00088 0.00091 2.06230 A1 1.92150 0.00006 -0.00002 0.00076 0.00075 1.92224 A2 1.92823 -0.00006 -0.00001 -0.00142 -0.00141 1.92681 A3 1.91479 -0.00039 -0.00000 -0.00478 -0.00479 1.91000 A4 1.91388 -0.00028 -0.00001 -0.00589 -0.00596 1.90793 A5 1.89256 0.00018 0.00004 0.00366 0.00372 1.89628 A6 1.89230 0.00050 0.00000 0.00784 0.00787 1.90016 A7 1.92721 0.00023 0.00001 0.00403 0.00405 1.93126 A8 1.94079 -0.00049 -0.00008 -0.00345 -0.00356 1.93723 A9 1.90211 -0.00005 0.00000 -0.00469 -0.00472 1.89739 A10 1.88309 0.00016 0.00004 0.00382 0.00387 1.88696 A11 1.90537 -0.00030 0.00002 -0.00513 -0.00514 1.90024 A12 1.89377 0.00047 0.00002 0.00632 0.00636 1.90013 A13 1.93897 0.00020 -0.00001 0.00329 0.00328 1.94225 A14 1.97195 0.00028 -0.00004 0.00503 0.00501 1.97695 A15 1.88698 0.00056 0.00002 0.00432 0.00434 1.89132 A16 1.93993 -0.00053 -0.00002 -0.00418 -0.00419 1.93574 A17 1.87041 -0.00039 0.00000 -0.00458 -0.00459 1.86582 A18 1.91686 0.00014 0.00002 -0.00032 -0.00030 1.91656 A19 1.95383 0.00008 -0.00001 0.00272 0.00272 1.95655 A20 1.89585 0.00011 -0.00002 0.00185 0.00182 1.89768 A21 1.89116 -0.00051 -0.00002 -0.00457 -0.00459 1.88657 A22 1.89994 -0.00017 0.00004 -0.00171 -0.00171 1.89823 A23 1.91422 0.00075 -0.00001 0.00411 0.00407 1.91829 A24 1.89771 -0.00021 -0.00006 -0.00470 -0.00476 1.89295 A25 1.94233 -0.00029 -0.00000 -0.00202 -0.00199 1.94034 A26 1.91778 0.00040 0.00004 0.00863 0.00866 1.92644 A27 1.94774 -0.00015 -0.00015 0.00732 0.00711 1.95484 A28 1.90559 -0.00024 0.00003 0.00190 0.00184 1.90742 A29 1.90829 0.00001 0.00003 -0.00198 -0.00194 1.90635 A30 1.89971 0.00011 0.00001 0.00263 0.00263 1.90234 A31 1.91033 -0.00057 0.00000 -0.00761 -0.00758 1.90275 A32 2.00424 0.00092 -0.00003 0.00698 0.00695 2.01119 A33 1.83318 -0.00026 -0.00005 -0.00242 -0.00246 1.83072 A34 1.92869 -0.00005 -0.00002 0.00078 0.00071 1.92940 A35 1.89798 -0.00007 0.00006 -0.00140 -0.00134 1.89664 A36 1.89069 0.00055 0.00002 0.00366 0.00370 1.89439 A37 1.86321 0.00042 0.00002 0.00584 0.00587 1.86908 A38 1.94236 -0.00052 -0.00003 -0.00409 -0.00410 1.93826 A39 1.94075 -0.00034 -0.00006 -0.00482 -0.00488 1.93587 A40 1.90276 -0.00020 -0.00005 -0.00174 -0.00184 1.90092 A41 1.97429 -0.00040 -0.00005 -0.00042 -0.00045 1.97384 A42 1.89891 0.00044 0.00004 0.00226 0.00230 1.90121 A43 1.86103 0.00039 0.00004 0.00150 0.00157 1.86260 A44 1.89639 0.00021 0.00006 0.00409 0.00416 1.90055 A45 1.92874 -0.00043 -0.00005 -0.00547 -0.00553 1.92321 A46 1.86539 0.00031 0.00001 0.00181 0.00182 1.86721 A47 1.84363 0.00011 0.00001 0.00051 0.00052 1.84415 A48 2.02949 0.00322 -0.00002 0.01318 0.01317 2.04266 A49 1.84833 -0.00027 0.00002 -0.00215 -0.00213 1.84620 A50 1.95159 -0.00040 -0.00000 -0.00233 -0.00233 1.94926 A51 1.94657 -0.00002 0.00000 -0.00001 -0.00001 1.94656 A52 1.90165 0.00029 -0.00001 0.00191 0.00190 1.90355 A53 1.89671 0.00012 -0.00002 0.00109 0.00106 1.89777 A54 1.91666 0.00028 0.00002 0.00151 0.00153 1.91819 A55 2.10858 0.00002 0.00001 -0.00007 -0.00006 2.10852 A56 2.10157 -0.00019 0.00000 -0.00079 -0.00079 2.10078 A57 2.07298 0.00017 -0.00001 0.00085 0.00084 2.07381 A58 2.11646 0.00005 -0.00001 0.00029 0.00028 2.11674 A59 2.09082 -0.00017 0.00001 -0.00106 -0.00106 2.08976 A60 2.07590 0.00012 0.00000 0.00077 0.00077 2.07668 A61 2.08444 -0.00017 0.00004 -0.00147 -0.00143 2.08301 A62 2.08373 0.00028 -0.00004 0.00235 0.00231 2.08604 A63 2.11501 -0.00011 0.00000 -0.00088 -0.00088 2.11414 A64 2.08871 0.00010 -0.00005 0.00158 0.00153 2.09024 A65 2.17603 -0.00012 0.00001 -0.00069 -0.00069 2.17535 A66 2.01841 0.00002 0.00004 -0.00085 -0.00082 2.01760 A67 2.09759 -0.00008 0.00003 -0.00086 -0.00083 2.09676 A68 2.07246 -0.00050 0.00001 -0.00338 -0.00337 2.06909 A69 2.11314 0.00058 -0.00004 0.00425 0.00421 2.11734 A70 2.10620 -0.00008 0.00000 -0.00038 -0.00038 2.10582 A71 2.08539 -0.00026 0.00001 -0.00188 -0.00187 2.08352 A72 2.09160 0.00034 -0.00001 0.00226 0.00224 2.09384 A73 2.06488 -0.00000 -0.00001 0.00008 0.00008 2.06496 A74 1.94698 0.00008 -0.00001 0.00060 0.00059 1.94757 A75 1.95003 -0.00042 -0.00001 -0.00239 -0.00240 1.94763 A76 1.84979 -0.00021 0.00001 -0.00149 -0.00148 1.84832 A77 1.90478 0.00011 0.00004 -0.00041 -0.00036 1.90441 A78 1.90745 0.00007 -0.00002 0.00083 0.00081 1.90826 A79 1.90348 0.00038 -0.00002 0.00299 0.00297 1.90645 D1 -1.02366 -0.00021 -0.00006 -0.00290 -0.00296 -1.02662 D2 -3.14012 0.00014 -0.00003 0.00490 0.00491 -3.13521 D3 1.05778 -0.00020 -0.00002 -0.00089 -0.00090 1.05688 D4 0.98992 -0.00026 -0.00007 0.00087 0.00080 0.99072 D5 -1.07115 0.00036 -0.00002 0.01002 0.00999 -1.06116 D6 3.11327 -0.00048 -0.00009 -0.00195 -0.00203 3.11124 D7 3.11493 -0.00048 -0.00011 -0.00424 -0.00433 3.11059 D8 1.05386 0.00015 -0.00005 0.00492 0.00486 1.05872 D9 -1.04490 -0.00069 -0.00012 -0.00706 -0.00717 -1.05207 D10 -1.10503 0.00007 -0.00008 0.00399 0.00391 -1.10112 D11 3.11709 0.00070 -0.00003 0.01315 0.01310 3.13019 D12 1.01833 -0.00014 -0.00010 0.00117 0.00108 1.01940 D13 3.07448 0.00012 -0.00001 0.01140 0.01138 3.08585 D14 -1.14147 0.00023 -0.00002 0.01185 0.01183 -1.12964 D15 1.00898 -0.00027 -0.00008 0.00618 0.00610 1.01508 D16 0.95350 0.00028 0.00003 0.01523 0.01524 0.96874 D17 3.02074 0.00038 0.00002 0.01568 0.01569 3.03643 D18 -1.11199 -0.00012 -0.00004 0.01001 0.00996 -1.10203 D19 -1.10989 -0.00007 -0.00002 0.00959 0.00957 -1.10031 D20 0.95735 0.00004 -0.00003 0.01005 0.01002 0.96738 D21 3.10781 -0.00046 -0.00009 0.00438 0.00430 3.11210 D22 1.04260 0.00017 0.00014 -0.00548 -0.00533 1.03727 D23 -3.13939 -0.00054 0.00013 -0.01706 -0.01692 3.12687 D24 -1.03222 -0.00022 0.00014 -0.01356 -0.01342 -1.04564 D25 -1.06090 0.00028 -0.00012 0.00990 0.00977 -1.05113 D26 3.12302 0.00083 -0.00009 0.02125 0.02114 -3.13903 D27 1.00751 0.00048 -0.00011 0.01648 0.01637 1.02388 D28 1.96590 0.00038 0.00003 0.00807 0.00809 1.97399 D29 -1.16372 0.00041 0.00004 0.00931 0.00934 -1.15438 D30 -2.19442 -0.00043 -0.00005 -0.00223 -0.00227 -2.19669 D31 0.95914 -0.00041 -0.00004 -0.00099 -0.00102 0.95812 D32 -0.10663 0.00008 -0.00002 0.00434 0.00432 -0.10231 D33 3.04693 0.00011 -0.00001 0.00558 0.00557 3.05250 D34 1.01632 0.00027 0.00006 -0.00200 -0.00196 1.01436 D35 -1.08876 0.00006 0.00003 -0.00185 -0.00182 -1.09059 D36 3.12536 0.00046 0.00006 0.00104 0.00108 3.12644 D37 -0.96124 0.00046 0.00004 0.00192 0.00196 -0.95928 D38 1.10124 -0.00014 0.00005 -0.00532 -0.00526 1.09598 D39 -3.06723 0.00005 0.00006 0.00105 0.00112 -3.06611 D40 1.15818 0.00025 0.00005 -0.00069 -0.00065 1.15753 D41 -3.06252 -0.00035 0.00006 -0.00793 -0.00787 -3.07039 D42 -0.94781 -0.00016 0.00007 -0.00156 -0.00149 -0.94930 D43 -3.01751 0.00054 0.00003 0.00323 0.00325 -3.01426 D44 -0.95503 -0.00006 0.00004 -0.00401 -0.00397 -0.95900 D45 1.15968 0.00012 0.00005 0.00236 0.00242 1.16209 D46 1.12627 0.00003 0.00009 -0.00999 -0.00992 1.11635 D47 -3.06453 -0.00030 0.00007 -0.01429 -0.01426 -3.07879 D48 -0.96160 -0.00048 0.00002 -0.01575 -0.01578 -0.97738 D49 -1.09392 0.00059 -0.00011 0.02123 0.02113 -1.07279 D50 0.99562 -0.00024 -0.00006 0.01192 0.01184 1.00746 D51 2.98913 -0.00048 -0.00009 0.00941 0.00931 2.99844 D52 0.99229 -0.00029 0.00012 -0.01165 -0.01156 0.98072 D53 -1.04744 -0.00073 0.00006 -0.01834 -0.01829 -1.06573 D54 3.12433 -0.00061 0.00008 -0.01386 -0.01379 3.11054 D55 -1.09600 0.00018 0.00005 -0.00581 -0.00577 -1.10177 D56 -3.13573 -0.00026 -0.00000 -0.01250 -0.01249 3.13497 D57 1.03605 -0.00014 0.00002 -0.00802 -0.00800 1.02806 D58 3.13097 0.00032 0.00013 -0.00181 -0.00169 3.12928 D59 1.09124 -0.00012 0.00007 -0.00850 -0.00841 1.08283 D60 -1.02017 -0.00000 0.00009 -0.00402 -0.00392 -1.02409 D61 1.18663 0.00031 -0.00003 0.01592 0.01588 1.20251 D62 -0.95521 -0.00011 -0.00005 0.00652 0.00647 -0.94874 D63 -3.05457 0.00024 -0.00001 0.01362 0.01360 -3.04096 D64 -0.93709 -0.00044 -0.00001 -0.00970 -0.00969 -0.94678 D65 -3.07404 -0.00008 0.00005 -0.00909 -0.00903 -3.08307 D66 1.12998 0.00010 0.00005 -0.00563 -0.00558 1.12441 D67 1.12404 -0.00030 0.00007 -0.00754 -0.00746 1.11658 D68 -1.01291 0.00006 0.00013 -0.00693 -0.00680 -1.01971 D69 -3.09207 0.00024 0.00013 -0.00347 -0.00335 -3.09542 D70 -3.03850 -0.00076 -0.00000 -0.01212 -0.01211 -3.05061 D71 1.10773 -0.00040 0.00006 -0.01151 -0.01145 1.09628 D72 -0.97143 -0.00022 0.00006 -0.00805 -0.00800 -0.97943 D73 -2.98483 0.00024 0.00000 0.01224 0.01225 -2.97258 D74 -0.86116 0.00021 -0.00003 0.01305 0.01299 -0.84817 D75 1.21364 0.00017 -0.00006 0.01453 0.01449 1.22813 D76 1.07301 -0.00013 0.00005 -0.01284 -0.01277 1.06024 D77 -3.11886 -0.00036 -0.00001 -0.01425 -0.01427 -3.13313 D78 -1.06088 -0.00011 0.00007 -0.01142 -0.01136 -1.07224 D79 -2.94196 0.00007 0.00001 0.00429 0.00429 -2.93767 D80 -0.87292 0.00003 0.00000 0.00402 0.00402 -0.86890 D81 1.28083 0.00010 0.00003 0.00427 0.00430 1.28513 D82 -3.12934 0.00001 -0.00000 0.00059 0.00060 -3.12875 D83 0.01263 0.00004 -0.00001 0.00172 0.00171 0.01434 D84 0.00047 -0.00002 -0.00001 -0.00064 -0.00065 -0.00017 D85 -3.14074 0.00001 -0.00002 0.00049 0.00047 -3.14027 D86 3.12933 -0.00001 0.00000 -0.00058 -0.00058 3.12875 D87 -0.01407 -0.00008 0.00002 -0.00339 -0.00337 -0.01744 D88 -0.00054 0.00002 0.00001 0.00064 0.00065 0.00012 D89 3.13925 -0.00006 0.00002 -0.00216 -0.00214 3.13711 D90 -0.00051 0.00001 -0.00001 0.00065 0.00064 0.00014 D91 -3.13924 0.00001 -0.00001 0.00049 0.00048 -3.13876 D92 3.14071 -0.00001 0.00000 -0.00047 -0.00046 3.14024 D93 0.00197 -0.00002 -0.00000 -0.00063 -0.00063 0.00134 D94 0.00059 -0.00001 0.00002 -0.00066 -0.00064 -0.00004 D95 -3.13162 -0.00017 -0.00002 -0.00559 -0.00562 -3.13724 D96 3.13927 -0.00000 0.00002 -0.00048 -0.00046 3.13881 D97 0.00706 -0.00016 -0.00002 -0.00542 -0.00544 0.00162 D98 -0.00066 0.00001 -0.00002 0.00067 0.00065 -0.00001 D99 -3.14030 -0.00000 -0.00002 0.00028 0.00026 -3.14004 D100 3.13238 0.00016 0.00002 0.00517 0.00520 3.13757 D101 -0.00726 0.00014 0.00002 0.00479 0.00481 -0.00246 D102 -0.05211 0.00034 -0.00006 0.01652 0.01646 -0.03565 D103 3.09852 0.00018 -0.00010 0.01175 0.01165 3.11017 D104 0.00063 -0.00002 0.00000 -0.00067 -0.00066 -0.00003 D105 -3.13914 0.00006 -0.00001 0.00215 0.00215 -3.13699 D106 3.14023 -0.00000 0.00001 -0.00028 -0.00027 3.13996 D107 0.00045 0.00007 -0.00000 0.00254 0.00254 0.00299 D108 -1.02797 -0.00009 -0.00004 -0.00699 -0.00703 -1.03500 D109 1.10950 -0.00019 0.00001 -0.00882 -0.00881 1.10069 D110 -3.10239 -0.00009 -0.00001 -0.00742 -0.00743 -3.10982 Item Value Threshold Converged? Maximum Force 0.003216 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.067093 0.001800 NO RMS Displacement 0.016473 0.001200 NO Predicted change in Energy=-2.150254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024975 -0.041603 -0.005284 2 8 0 -0.022935 -0.135099 1.417570 3 6 0 1.313017 -0.106955 1.922409 4 8 0 1.972444 1.091669 1.548349 5 6 0 2.069067 1.264829 0.133622 6 6 0 0.660801 1.251806 -0.449040 7 1 0 0.104162 2.107998 -0.035327 8 8 0 0.691780 1.320825 -1.867280 9 6 0 -0.627762 1.393259 -2.431766 10 6 0 -1.413375 0.119445 -2.056226 11 6 0 -1.446869 -0.062968 -0.534670 12 8 0 -2.117461 -1.293630 -0.284376 13 1 0 -2.147731 -1.409296 0.679528 14 1 0 -2.007501 0.773493 -0.087292 15 1 0 -0.890018 -0.753786 -2.475337 16 8 0 -2.721961 0.225686 -2.584453 17 1 0 -3.222374 -0.512701 -2.196728 18 1 0 -1.149321 2.269800 -2.021668 19 8 0 -0.523965 1.644004 -3.789870 20 6 0 0.007296 0.600855 -4.602388 21 1 0 0.205015 1.054293 -5.576135 22 1 0 0.944625 0.207121 -4.193998 23 1 0 -0.714688 -0.214656 -4.733535 24 1 0 2.668647 0.460157 -0.320929 25 1 0 2.575135 2.217784 -0.035862 26 6 0 1.263469 -0.186802 3.421001 27 6 0 1.753642 -1.305177 4.092846 28 6 0 1.698614 -1.396501 5.486863 29 6 0 1.140094 -0.344038 6.221897 30 6 0 0.643504 0.786970 5.553134 31 6 0 0.706135 0.861168 4.169059 32 1 0 0.325560 1.738100 3.655434 33 1 0 0.216072 1.591891 6.142389 34 8 0 1.036263 -0.317549 7.581450 35 6 0 1.484617 -1.447585 8.312673 36 1 0 0.944368 -2.357703 8.021087 37 1 0 2.562415 -1.611783 8.181999 38 1 0 1.279325 -1.225841 9.361324 39 1 0 2.090595 -2.278179 5.980099 40 1 0 2.189875 -2.125578 3.527809 41 1 0 1.860712 -0.965115 1.492949 42 1 0 0.526919 -0.897284 -0.430213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425924 0.000000 3 C 2.347444 1.428434 0.000000 4 O 2.772682 2.345976 1.418261 0.000000 5 C 2.472058 2.825738 2.377638 1.428556 0.000000 6 C 1.529743 2.423888 2.809873 2.394914 1.524099 7 H 2.153687 2.675547 3.193756 2.651684 2.144838 8 O 2.415984 3.663438 4.097101 3.655015 2.429746 9 C 2.882707 4.185581 4.997610 4.763753 3.724325 10 C 2.481926 3.750384 4.828459 5.040035 4.270216 11 C 1.517396 2.417443 3.695422 4.166996 3.817259 12 O 2.454376 2.936980 4.248091 5.076993 4.924170 13 H 2.616418 2.585157 3.900977 4.897501 5.022981 14 H 2.145115 2.651160 3.979941 4.314686 4.112009 15 H 2.712317 4.036004 4.961041 5.271569 4.431439 16 O 3.741296 4.840568 6.058343 6.314066 5.605507 17 H 3.904833 4.841709 6.140171 6.601950 6.048925 18 H 3.266886 4.345186 5.221859 4.886556 4.001657 19 O 4.172932 5.525729 6.250640 5.918929 4.718197 20 C 4.641891 6.064852 6.691702 6.475667 5.207835 21 H 5.682277 7.097784 7.668399 7.340537 6.010020 22 H 4.306659 5.704646 6.135535 5.900287 4.594715 23 H 4.781423 6.190391 6.958791 6.956237 5.798912 24 H 2.758078 3.259038 2.681774 2.092297 1.101640 25 H 3.444755 3.794534 3.291227 2.034967 1.092223 26 C 3.663414 2.381438 1.501536 2.375702 3.682810 27 C 4.642711 3.417954 2.518071 3.502458 4.730738 28 C 5.913559 4.594998 3.810111 4.666676 5.989750 29 C 6.342447 4.947509 4.309491 4.959447 6.365418 30 C 5.659453 4.289200 3.798619 4.230511 5.624205 31 C 4.332973 3.015755 2.520516 2.919724 4.278467 32 H 4.085471 2.939108 2.717108 2.751346 3.958152 33 H 6.365555 5.036222 4.679487 4.943710 6.296495 34 O 7.665566 6.256884 5.669716 6.265831 7.683798 35 C 8.569951 7.178982 6.531632 7.241676 8.636878 36 H 8.409910 7.034350 6.511194 7.406177 8.752131 37 H 8.728783 7.390678 6.558046 7.187631 8.561230 38 H 9.530843 8.123350 7.522665 8.178866 9.590496 39 H 6.730729 5.465937 4.667300 5.568685 6.836276 40 H 4.661679 3.648512 2.724156 3.783678 4.798954 41 H 2.579416 2.059790 1.104918 2.060561 2.619891 42 H 1.103332 2.073058 2.603344 3.155976 2.714933 6 7 8 9 10 6 C 0.000000 7 H 1.101849 0.000000 8 O 1.420257 2.078700 0.000000 9 C 2.368883 2.605665 1.437040 0.000000 10 C 2.857883 3.215789 2.431192 1.542991 0.000000 11 C 2.485606 2.714431 2.874814 2.527945 1.532818 12 O 3.771617 4.070468 4.151241 3.748314 2.373177 13 H 4.030258 4.237145 4.690695 4.454747 3.218801 14 H 2.734863 2.498544 3.279336 2.790044 2.158116 15 H 3.245507 3.889968 2.678774 2.163441 1.100950 16 O 4.129890 4.245953 3.656132 2.402542 1.415171 17 H 4.609441 4.754530 4.334853 3.227992 1.921412 18 H 2.604998 2.354347 2.077027 1.099331 2.166782 19 O 3.566320 3.834897 2.297571 1.384953 2.474036 20 C 4.254539 4.810292 2.909929 2.396414 2.955165 21 H 5.151103 5.641013 3.750145 3.270393 3.985335 22 H 3.898286 4.649114 2.591888 2.642874 3.184010 23 H 4.732798 5.304564 3.542777 2.809107 2.787072 24 H 2.162075 3.061623 2.653292 4.024006 4.448623 25 H 2.183690 2.473411 2.775906 4.083962 4.938938 26 C 4.172531 4.307703 5.528625 6.350451 6.104040 27 C 5.325522 5.604673 6.598981 7.451389 7.061914 28 C 6.582213 6.731892 7.904492 8.712030 8.299443 29 C 6.875888 6.799889 8.270886 9.001633 8.675387 30 C 6.020171 5.767746 7.439750 8.108164 7.910670 31 C 4.634812 4.426490 6.053832 6.755242 6.617903 32 H 4.146754 3.715852 5.550551 6.171041 6.186033 33 H 6.615162 6.200247 8.028361 8.617868 8.487667 34 O 8.191008 8.047818 9.595908 10.293704 9.953717 35 C 9.205053 9.178068 10.579421 11.312627 10.879707 36 H 9.211515 9.249553 10.553444 11.216214 10.641779 37 H 9.290377 9.349022 10.634260 11.483010 11.118692 38 H 10.137285 10.039548 11.528759 12.230030 11.807662 39 H 7.472545 7.705181 8.745906 9.572272 9.088945 40 H 5.436921 5.913485 6.574874 7.472471 7.014626 41 H 3.182113 3.855531 4.228837 5.211316 4.948996 42 H 2.153338 3.060454 2.648084 3.253627 2.728076 11 12 13 14 15 11 C 0.000000 12 O 1.423682 0.000000 13 H 1.943729 0.971291 0.000000 14 H 1.101871 2.079406 2.317811 0.000000 15 H 2.133894 2.568727 3.459004 3.046983 0.000000 16 O 2.431213 2.822074 3.695468 2.654498 2.080214 17 H 2.473280 2.342600 3.198686 2.753167 2.361277 18 H 2.782355 4.080871 4.672154 2.591759 3.068408 19 O 3.789702 4.843286 5.651087 4.082616 2.758875 20 C 4.370536 5.171933 6.048428 4.947251 2.676671 21 H 5.421565 6.237737 7.123062 5.924650 3.752759 22 H 4.379826 5.187848 5.993891 5.089288 2.691292 23 H 4.264923 4.788212 5.725559 4.922943 2.328274 24 H 4.154133 5.097444 5.262439 4.692454 4.333500 25 H 4.650500 5.866195 5.997745 4.805119 5.175765 26 C 4.796728 5.136689 4.543836 4.891782 6.302839 27 C 5.761967 5.843427 5.184813 5.995050 7.101689 28 C 6.923239 6.919553 6.156704 7.036716 8.397066 29 C 7.240344 7.337913 6.531647 7.138775 8.940421 30 C 6.492565 6.784419 6.030473 6.232368 8.317569 31 C 5.254951 5.696395 5.047413 5.048567 7.021664 32 H 4.893089 5.539119 4.987914 4.514603 6.728557 33 H 7.077220 7.421247 6.666148 6.665057 8.999491 34 O 8.491299 8.530529 7.678948 8.322528 10.248893 35 C 9.422646 9.322442 8.453421 9.364160 11.068036 36 H 9.175228 8.915591 8.022409 9.179528 10.775548 37 H 9.718719 9.678944 8.860787 9.744478 11.235402 38 H 10.330300 10.226547 9.335520 10.201809 12.043065 39 H 7.737120 7.610566 6.842106 7.932234 9.094076 40 H 5.829580 5.811887 5.238376 6.252322 6.885151 41 H 3.983114 4.369515 4.114190 4.525814 4.833059 42 H 2.145422 2.677892 2.940652 3.054894 2.492154 16 17 18 19 20 16 O 0.000000 17 H 0.972604 0.000000 18 H 2.639758 3.474263 0.000000 19 O 2.880251 3.804063 1.977178 0.000000 20 C 3.414917 4.178274 3.283787 1.424985 0.000000 21 H 4.266608 5.061903 3.993235 2.017402 1.092192 22 H 4.004352 4.676656 3.654897 2.093970 1.095625 23 H 2.973482 3.579484 3.703464 2.093202 1.097050 24 H 5.851255 6.258530 4.554580 4.860846 5.043161 25 H 6.206690 6.762839 4.221102 4.901655 5.482829 26 C 7.219369 7.196380 6.440426 7.651369 8.159237 27 C 8.182964 8.059001 7.654733 8.719082 9.071371 28 C 9.344470 9.167050 8.827827 10.012108 10.423194 29 C 9.632854 9.483292 8.945945 10.341997 10.924339 30 C 8.823929 8.757540 7.924053 9.454587 10.177132 31 C 7.600369 7.605520 6.614533 8.091386 8.803091 32 H 7.107108 7.204286 5.889606 7.494205 8.341836 33 H 9.308938 9.262456 8.305160 9.959927 10.792403 34 O 10.851956 10.667091 10.182879 11.644266 12.261653 35 C 11.800107 11.553237 11.294033 12.651636 13.159688 36 H 11.514919 11.187919 11.254077 12.556607 12.999357 37 H 12.133319 11.932717 11.530762 12.784817 13.223651 38 H 12.681436 12.424268 12.152791 13.580934 14.140018 39 H 10.138126 9.909846 9.757532 10.847661 11.163243 40 H 8.186228 8.041401 7.827277 8.667359 8.848569 41 H 6.248529 6.297313 5.646016 6.356285 6.560529 42 H 4.056728 4.162412 3.920832 4.341636 4.463347 21 22 23 24 25 21 H 0.000000 22 H 1.781861 0.000000 23 H 1.779343 1.795081 0.000000 24 H 5.834353 4.246992 5.601198 0.000000 25 H 6.137248 4.898104 6.229593 1.783048 0.000000 26 C 9.143802 7.631844 8.391087 4.049089 4.410488 27 C 10.072465 8.462466 9.229674 4.840976 5.489292 28 C 11.429224 9.841706 10.567749 6.174026 6.658215 29 C 11.917352 10.432298 11.112086 6.766962 6.912440 30 C 11.141111 9.769005 10.424178 6.221947 6.084019 31 C 9.759981 8.391982 9.079224 4.916529 4.797387 32 H 9.257645 8.021267 8.675838 4.789014 4.349293 33 H 11.730855 10.454151 11.064160 7.005029 6.642869 34 O 13.254998 11.787487 12.439263 8.106608 8.174318 35 C 14.170243 12.627211 13.287611 8.920790 9.182712 36 H 14.038263 12.481451 13.039383 8.972330 9.407917 37 H 14.210966 12.613126 13.397850 8.752371 9.066365 38 H 15.148625 13.634960 14.271076 9.925665 10.091817 39 H 12.174044 10.535758 11.265420 6.894605 7.525971 40 H 9.845458 8.162011 8.963141 4.661333 5.631426 41 H 7.536000 5.878326 6.779747 2.444240 3.602569 42 H 5.512966 3.944650 4.530579 2.538028 3.748913 26 27 28 29 30 26 C 0.000000 27 C 1.393703 0.000000 28 C 2.433209 1.398089 0.000000 29 C 2.808017 2.415179 1.399963 0.000000 30 C 2.424577 2.782432 2.425941 1.404644 0.000000 31 C 1.403015 2.407516 2.796192 2.419709 1.387477 32 H 2.154037 3.390027 3.881382 3.403747 2.146392 33 H 3.415661 3.867526 3.399725 2.146616 1.085273 34 O 4.168699 3.695998 2.447476 1.363769 2.342710 35 C 5.056376 4.230792 2.834362 2.389112 3.649077 36 H 5.096609 4.146542 2.813377 2.707441 4.008776 37 H 5.136626 4.179628 2.838354 2.733527 4.043163 38 H 6.030529 5.290381 3.900817 3.263887 4.354077 39 H 3.406901 2.149882 1.083646 2.168598 3.416359 40 H 2.151392 1.087485 2.147274 3.396180 3.869902 41 H 2.163298 2.624228 4.020413 4.823689 4.586556 42 H 3.984864 4.704178 6.052593 6.703181 6.216972 31 32 33 34 35 31 C 0.000000 32 H 1.085199 0.000000 33 H 2.160590 2.493654 0.000000 34 O 3.625296 4.488250 2.527760 0.000000 35 C 4.806862 5.760371 3.944332 1.418693 0.000000 36 H 5.025536 6.018094 4.433871 2.089008 1.097819 37 H 5.066059 6.059292 4.464175 2.089220 1.098037 38 H 5.625280 6.500138 4.408136 2.012964 1.091322 39 H 3.879703 4.964867 4.303210 2.742264 2.549117 40 H 3.396077 4.291849 4.954948 4.586044 4.883850 41 H 3.439465 3.786872 5.555215 6.178099 6.847106 42 H 4.927228 4.866036 7.035035 8.048743 8.812382 36 37 38 39 40 36 H 0.000000 37 H 1.788956 0.000000 38 H 1.785929 1.784959 0.000000 39 H 2.342177 2.348417 3.632940 0.000000 40 H 4.668482 4.697261 5.972313 2.459039 0.000000 41 H 6.737624 6.756771 7.894132 4.680972 2.365519 42 H 8.586709 8.878285 9.825898 6.741221 4.465430 41 42 41 H 0.000000 42 H 2.341400 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 -1.307764 0.218763 0.324238 2 8 0 0.079542 0.440019 0.079925 3 6 0 0.856032 -0.663103 0.549613 4 8 0 0.471024 -1.866459 -0.094722 5 6 0 -0.897993 -2.210879 0.124232 6 6 0 -1.767607 -1.062498 -0.373637 7 1 0 -1.610653 -0.951000 -1.458535 8 8 0 -3.139774 -1.299648 -0.094268 9 6 0 -3.984392 -0.267450 -0.629312 10 6 0 -3.615063 1.081807 0.021780 11 6 0 -2.127758 1.389622 -0.184868 12 8 0 -1.860186 2.602917 0.510251 13 1 0 -0.919951 2.805776 0.375303 14 1 0 -1.936404 1.518436 -1.262324 15 1 0 -3.782133 1.006699 1.107385 16 8 0 -4.427025 2.092483 -0.545637 17 1 0 -4.058647 2.934597 -0.227673 18 1 0 -3.826094 -0.196639 -1.714879 19 8 0 -5.308076 -0.649073 -0.486765 20 6 0 -5.829343 -0.696610 0.838605 21 1 0 -6.789839 -1.210828 0.761723 22 1 0 -5.174098 -1.260970 1.511320 23 1 0 -5.999677 0.309835 1.240568 24 1 0 -1.092198 -2.389772 1.193761 25 1 0 -1.084592 -3.135972 -0.425619 26 6 0 2.303225 -0.394623 0.252695 27 6 0 3.216618 -0.185015 1.284289 28 6 0 4.563259 0.080802 1.018674 29 6 0 5.002430 0.137632 -0.309405 30 6 0 4.088828 -0.072257 -1.355495 31 6 0 2.755861 -0.334990 -1.073961 32 1 0 2.053209 -0.500963 -1.884139 33 1 0 4.450812 -0.025180 -2.377537 34 8 0 6.288529 0.383445 -0.690708 35 6 0 7.251716 0.642233 0.318246 36 1 0 6.979649 1.518385 0.921191 37 1 0 7.385057 -0.223002 0.981024 38 1 0 8.187944 0.841046 -0.206095 39 1 0 5.249396 0.236727 1.842804 40 1 0 2.882123 -0.229072 2.318115 41 1 0 0.682189 -0.767883 1.635727 42 1 0 -1.476659 0.109709 1.409099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8435520 0.1072760 0.1009166 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 1895.0629721354 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-13362/513758/Gau-18774.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002769 -0.000097 0.000339 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.13452400 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409205 -0.000458770 0.000547306 2 8 -0.000335143 -0.000153402 -0.000385231 3 6 0.000530616 0.001379393 -0.000129938 4 8 -0.000077733 -0.000697542 0.000286097 5 6 -0.000003785 0.000025059 -0.000338076 6 6 -0.000195109 0.000067662 -0.002005032 7 1 -0.000156246 0.000095717 0.000247220 8 8 0.000901377 -0.000026960 0.000882899 9 6 -0.000725591 0.000892579 -0.000515285 10 6 -0.000397693 -0.000221844 -0.000100118 11 6 0.000369343 -0.000138667 0.000015981 12 8 -0.000511454 0.000128669 0.000171765 13 1 0.000347653 0.000010204 -0.000313704 14 1 -0.000067688 0.000065271 -0.000075121 15 1 0.000179494 -0.000190345 -0.000266687 16 8 0.000234850 -0.000357701 -0.000136606 17 1 0.000108361 0.000365783 0.000118992 18 1 -0.000264738 0.000069385 0.000120435 19 8 0.000172110 -0.000281564 0.001151760 20 6 0.000027238 -0.000305445 -0.000031230 21 1 0.000011122 0.000119692 -0.000003370 22 1 0.000135633 -0.000020831 0.000130128 23 1 -0.000180173 -0.000024673 0.000178903 24 1 0.000141463 -0.000042114 -0.000017097 25 1 0.000165035 0.000099886 0.000091321 26 6 0.000386413 -0.001133514 0.000793531 27 6 -0.000359044 0.000797003 -0.000183864 28 6 -0.000470858 0.000692679 0.000146363 29 6 0.000656658 -0.000599130 -0.000129016 30 6 0.000204454 0.000033661 -0.001469004 31 6 -0.000218299 0.000034807 0.001115463 32 1 0.000053770 0.000000264 -0.000140276 33 1 -0.000002196 0.000019650 0.000201926 34 8 -0.000568618 -0.000136458 -0.000005988 35 6 0.000347217 0.000107297 0.000040005 36 1 -0.000173041 -0.000045538 0.000038067 37 1 0.000067155 -0.000000412 -0.000066907 38 1 -0.000003933 0.000000194 0.000101639 39 1 0.000080421 -0.000055695 0.000014120 40 1 0.000046818 -0.000076579 -0.000069458 41 1 -0.000109819 -0.000095206 0.000008785 42 1 0.000063162 0.000057533 -0.000020698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005032 RMS 0.000426681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478609 RMS 0.000231748 Search for a local minimum. Step number 4 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.24D-04 DEPred=-2.15D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 1.4270D+00 2.9703D-01 Trust test= 1.04D+00 RLast= 9.90D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00540 0.00589 0.00649 0.00961 0.01200 Eigenvalues --- 0.01389 0.01459 0.01506 0.01576 0.01596 Eigenvalues --- 0.01905 0.01972 0.02258 0.02648 0.02732 Eigenvalues --- 0.02786 0.02813 0.02825 0.02838 0.02845 Eigenvalues --- 0.02848 0.02855 0.03159 0.03914 0.04347 Eigenvalues --- 0.04824 0.04942 0.05018 0.05139 0.05353 Eigenvalues --- 0.05759 0.05985 0.06190 0.06486 0.06732 Eigenvalues --- 0.06839 0.06931 0.07055 0.07281 0.09227 Eigenvalues --- 0.09880 0.10007 0.10048 0.10659 0.10685 Eigenvalues --- 0.10948 0.11271 0.11562 0.12293 0.14238 Eigenvalues --- 0.15180 0.15594 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16123 0.16931 0.18034 Eigenvalues --- 0.18796 0.19793 0.20389 0.20862 0.21981 Eigenvalues --- 0.22878 0.23235 0.23833 0.24885 0.24993 Eigenvalues --- 0.25032 0.26677 0.27487 0.27643 0.28462 Eigenvalues --- 0.28677 0.30569 0.31190 0.31292 0.31648 Eigenvalues --- 0.31686 0.31762 0.31821 0.31840 0.31896 Eigenvalues --- 0.31956 0.31990 0.32051 0.32090 0.32110 Eigenvalues --- 0.32284 0.33270 0.33293 0.33340 0.33460 Eigenvalues --- 0.35318 0.36912 0.38990 0.39257 0.40200 Eigenvalues --- 0.40911 0.42879 0.42995 0.43188 0.44305 Eigenvalues --- 0.44500 0.49864 0.50299 0.50385 0.55135 Eigenvalues --- 0.56205 0.56559 0.59071 0.59364 0.60729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.27769779D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42460 -0.42460 Iteration 1 RMS(Cart)= 0.00697795 RMS(Int)= 0.00002701 Iteration 2 RMS(Cart)= 0.00004610 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69461 -0.00015 0.00001 -0.00038 -0.00037 2.69424 R2 2.89080 0.00042 0.00117 0.00104 0.00220 2.89300 R3 2.86746 -0.00005 -0.00201 0.00076 -0.00125 2.86621 R4 2.08499 -0.00001 0.00157 -0.00099 0.00057 2.08557 R5 2.69935 0.00043 0.00105 0.00058 0.00164 2.70099 R6 2.68013 -0.00055 -0.00124 -0.00077 -0.00200 2.67812 R7 2.83749 0.00040 0.00070 0.00094 0.00163 2.83912 R8 2.08799 0.00002 0.00092 -0.00055 0.00038 2.08837 R9 2.69958 0.00031 0.00106 0.00029 0.00136 2.70094 R10 2.88013 0.00032 -0.00157 0.00192 0.00035 2.88048 R11 2.08180 0.00012 0.00040 0.00006 0.00046 2.08225 R12 2.06400 0.00015 0.00084 -0.00012 0.00071 2.06472 R13 2.08219 0.00025 0.00184 -0.00034 0.00151 2.08370 R14 2.68390 -0.00130 -0.00255 -0.00223 -0.00478 2.67911 R15 2.71561 0.00039 0.00150 0.00037 0.00186 2.71747 R16 2.91583 0.00004 0.00265 -0.00145 0.00120 2.91703 R17 2.07743 0.00023 0.00195 -0.00049 0.00146 2.07890 R18 2.61718 -0.00148 -0.00177 -0.00311 -0.00488 2.61230 R19 2.89661 -0.00022 0.00000 -0.00075 -0.00075 2.89585 R20 2.08049 0.00034 0.00098 0.00047 0.00145 2.08195 R21 2.67429 -0.00031 -0.00155 0.00016 -0.00138 2.67290 R22 2.69037 -0.00007 -0.00020 0.00004 -0.00016 2.69021 R23 2.08224 0.00005 0.00153 -0.00077 0.00076 2.08299 R24 1.83547 -0.00032 0.00049 -0.00068 -0.00019 1.83528 R25 1.83796 -0.00029 0.00050 -0.00062 -0.00012 1.83783 R26 2.69283 0.00001 0.00145 -0.00074 0.00071 2.69354 R27 2.06394 0.00005 0.00030 -0.00014 0.00016 2.06411 R28 2.07043 0.00017 0.00049 0.00017 0.00066 2.07109 R29 2.07312 0.00012 0.00020 0.00015 0.00035 2.07348 R30 2.63372 -0.00088 0.00006 -0.00134 -0.00128 2.63244 R31 2.65131 -0.00001 0.00156 -0.00048 0.00108 2.65239 R32 2.64201 -0.00010 0.00131 -0.00054 0.00077 2.64278 R33 2.05505 0.00011 0.00094 -0.00025 0.00069 2.05574 R34 2.64555 -0.00075 0.00040 -0.00128 -0.00088 2.64467 R35 2.04779 0.00008 0.00075 -0.00025 0.00050 2.04830 R36 2.65439 0.00014 0.00174 -0.00031 0.00143 2.65583 R37 2.57715 0.00013 0.00001 0.00022 0.00022 2.57737 R38 2.62195 -0.00104 -0.00008 -0.00158 -0.00166 2.62029 R39 2.05087 0.00012 0.00077 -0.00012 0.00065 2.05152 R40 2.05073 0.00005 0.00100 -0.00051 0.00049 2.05122 R41 2.68094 0.00009 0.00035 0.00002 0.00037 2.68131 R42 2.07458 0.00011 0.00084 -0.00021 0.00063 2.07521 R43 2.07499 0.00007 0.00094 -0.00040 0.00055 2.07554 R44 2.06230 0.00010 0.00039 -0.00005 0.00033 2.06263 A1 1.92224 -0.00002 0.00032 -0.00106 -0.00074 1.92150 A2 1.92681 -0.00001 -0.00060 0.00066 0.00007 1.92688 A3 1.91000 0.00005 -0.00203 0.00195 -0.00009 1.90991 A4 1.90793 -0.00001 -0.00253 0.00093 -0.00162 1.90630 A5 1.89628 -0.00009 0.00158 -0.00145 0.00014 1.89642 A6 1.90016 0.00008 0.00334 -0.00108 0.00227 1.90244 A7 1.93126 0.00007 0.00172 -0.00062 0.00110 1.93235 A8 1.93723 0.00010 -0.00151 0.00315 0.00162 1.93885 A9 1.89739 -0.00003 -0.00200 0.00134 -0.00067 1.89672 A10 1.88696 -0.00013 0.00164 -0.00341 -0.00176 1.88520 A11 1.90024 0.00020 -0.00218 0.00316 0.00097 1.90121 A12 1.90013 -0.00004 0.00270 -0.00206 0.00064 1.90077 A13 1.94225 -0.00010 0.00139 -0.00220 -0.00080 1.94145 A14 1.97695 0.00015 0.00213 -0.00021 0.00191 1.97887 A15 1.89132 -0.00005 0.00184 -0.00124 0.00060 1.89192 A16 1.93574 -0.00001 -0.00178 0.00110 -0.00068 1.93506 A17 1.86582 -0.00008 -0.00195 -0.00029 -0.00224 1.86358 A18 1.91656 0.00007 -0.00013 0.00067 0.00055 1.91710 A19 1.95655 0.00015 0.00115 0.00063 0.00179 1.95834 A20 1.89768 -0.00007 0.00077 -0.00086 -0.00010 1.89758 A21 1.88657 -0.00008 -0.00195 0.00068 -0.00127 1.88530 A22 1.89823 -0.00014 -0.00073 -0.00166 -0.00241 1.89581 A23 1.91829 0.00024 0.00173 0.00153 0.00324 1.92153 A24 1.89295 0.00008 -0.00202 0.00065 -0.00138 1.89156 A25 1.94034 -0.00015 -0.00085 0.00022 -0.00061 1.93973 A26 1.92644 0.00006 0.00368 -0.00143 0.00225 1.92869 A27 1.95484 -0.00035 0.00302 -0.00209 0.00090 1.95574 A28 1.90742 0.00026 0.00078 -0.00112 -0.00039 1.90703 A29 1.90635 0.00014 -0.00082 0.00457 0.00375 1.91010 A30 1.90234 -0.00027 0.00112 -0.00524 -0.00414 1.89820 A31 1.90275 0.00003 -0.00322 0.00403 0.00082 1.90357 A32 2.01119 -0.00051 0.00295 -0.00639 -0.00345 2.00774 A33 1.83072 0.00039 -0.00104 0.00499 0.00395 1.83468 A34 1.92940 -0.00032 0.00030 -0.00158 -0.00130 1.92810 A35 1.89664 0.00012 -0.00057 0.00025 -0.00032 1.89632 A36 1.89439 -0.00002 0.00157 -0.00162 -0.00004 1.89436 A37 1.86908 0.00009 0.00249 -0.00040 0.00209 1.87117 A38 1.93826 0.00019 -0.00174 0.00199 0.00026 1.93852 A39 1.93587 -0.00008 -0.00207 0.00135 -0.00072 1.93515 A40 1.90092 -0.00003 -0.00078 0.00052 -0.00029 1.90063 A41 1.97384 0.00009 -0.00019 0.00173 0.00155 1.97539 A42 1.90121 0.00001 0.00098 -0.00109 -0.00011 1.90110 A43 1.86260 0.00002 0.00067 -0.00048 0.00020 1.86280 A44 1.90055 -0.00006 0.00177 -0.00194 -0.00017 1.90038 A45 1.92321 -0.00004 -0.00235 0.00113 -0.00122 1.92200 A46 1.86721 -0.00026 0.00077 -0.00210 -0.00133 1.86587 A47 1.84415 -0.00008 0.00022 -0.00068 -0.00046 1.84369 A48 2.04266 -0.00106 0.00559 -0.00741 -0.00182 2.04084 A49 1.84620 -0.00006 -0.00091 0.00009 -0.00082 1.84538 A50 1.94926 -0.00006 -0.00099 0.00017 -0.00082 1.94843 A51 1.94656 -0.00028 -0.00000 -0.00179 -0.00179 1.94477 A52 1.90355 0.00009 0.00081 0.00030 0.00110 1.90465 A53 1.89777 0.00021 0.00045 0.00131 0.00176 1.89953 A54 1.91819 0.00011 0.00065 0.00001 0.00066 1.91885 A55 2.10852 0.00019 -0.00003 0.00079 0.00077 2.10928 A56 2.10078 -0.00021 -0.00033 -0.00071 -0.00105 2.09974 A57 2.07381 0.00002 0.00035 -0.00008 0.00027 2.07409 A58 2.11674 0.00003 0.00012 0.00003 0.00015 2.11689 A59 2.08976 -0.00003 -0.00045 0.00012 -0.00033 2.08944 A60 2.07668 -0.00000 0.00033 -0.00015 0.00018 2.07686 A61 2.08301 0.00004 -0.00061 0.00038 -0.00022 2.08278 A62 2.08604 -0.00005 0.00098 -0.00069 0.00029 2.08633 A63 2.11414 0.00001 -0.00037 0.00031 -0.00007 2.11407 A64 2.09024 -0.00017 0.00065 -0.00080 -0.00015 2.09008 A65 2.17535 0.00021 -0.00029 0.00098 0.00069 2.17604 A66 2.01760 -0.00004 -0.00035 -0.00018 -0.00053 2.01706 A67 2.09676 0.00014 -0.00035 0.00071 0.00035 2.09711 A68 2.06909 -0.00023 -0.00143 -0.00062 -0.00205 2.06704 A69 2.11734 0.00009 0.00179 -0.00009 0.00170 2.11904 A70 2.10582 -0.00005 -0.00016 -0.00024 -0.00040 2.10542 A71 2.08352 -0.00011 -0.00079 -0.00034 -0.00114 2.08238 A72 2.09384 0.00017 0.00095 0.00058 0.00153 2.09537 A73 2.06496 0.00009 0.00003 0.00030 0.00033 2.06529 A74 1.94757 -0.00007 0.00025 -0.00047 -0.00022 1.94735 A75 1.94763 -0.00003 -0.00102 0.00060 -0.00042 1.94721 A76 1.84832 0.00004 -0.00063 0.00036 -0.00027 1.84805 A77 1.90441 0.00008 -0.00015 0.00054 0.00039 1.90480 A78 1.90826 -0.00005 0.00034 -0.00070 -0.00036 1.90790 A79 1.90645 0.00003 0.00126 -0.00038 0.00088 1.90733 D1 -1.02662 0.00009 -0.00126 0.00096 -0.00030 -1.02693 D2 -3.13521 0.00012 0.00209 0.00005 0.00216 -3.13305 D3 1.05688 -0.00000 -0.00038 -0.00026 -0.00064 1.05625 D4 0.99072 0.00002 0.00034 0.00247 0.00281 0.99352 D5 -1.06116 0.00005 0.00424 0.00223 0.00646 -1.05469 D6 3.11124 -0.00007 -0.00086 0.00409 0.00323 3.11447 D7 3.11059 -0.00001 -0.00184 0.00321 0.00138 3.11197 D8 1.05872 0.00002 0.00206 0.00297 0.00503 1.06375 D9 -1.05207 -0.00010 -0.00304 0.00483 0.00180 -1.05027 D10 -1.10112 0.00003 0.00166 0.00161 0.00327 -1.09785 D11 3.13019 0.00006 0.00556 0.00137 0.00692 3.13712 D12 1.01940 -0.00007 0.00046 0.00323 0.00369 1.02309 D13 3.08585 -0.00015 0.00483 -0.00493 -0.00011 3.08574 D14 -1.12964 -0.00008 0.00502 -0.00410 0.00091 -1.12873 D15 1.01508 -0.00006 0.00259 -0.00226 0.00033 1.01541 D16 0.96874 -0.00011 0.00647 -0.00464 0.00182 0.97056 D17 3.03643 -0.00005 0.00666 -0.00381 0.00284 3.03927 D18 -1.10203 -0.00003 0.00423 -0.00197 0.00226 -1.09977 D19 -1.10031 -0.00004 0.00407 -0.00280 0.00126 -1.09905 D20 0.96738 0.00002 0.00426 -0.00198 0.00228 0.96966 D21 3.11210 0.00004 0.00182 -0.00014 0.00170 3.11380 D22 1.03727 -0.00009 -0.00226 -0.00154 -0.00380 1.03346 D23 3.12687 0.00020 -0.00719 0.00513 -0.00205 3.12483 D24 -1.04564 -0.00002 -0.00570 0.00125 -0.00444 -1.05009 D25 -1.05113 0.00015 0.00415 0.00191 0.00606 -1.04507 D26 -3.13903 -0.00001 0.00897 -0.00369 0.00528 -3.13376 D27 1.02388 0.00002 0.00695 -0.00168 0.00527 1.02915 D28 1.97399 -0.00014 0.00344 -0.00079 0.00265 1.97664 D29 -1.15438 -0.00014 0.00397 -0.00102 0.00295 -1.15143 D30 -2.19669 0.00009 -0.00096 0.00575 0.00479 -2.19190 D31 0.95812 0.00009 -0.00043 0.00552 0.00509 0.96321 D32 -0.10231 0.00010 0.00184 0.00388 0.00572 -0.09659 D33 3.05250 0.00011 0.00237 0.00365 0.00602 3.05852 D34 1.01436 -0.00004 -0.00083 -0.00165 -0.00250 1.01186 D35 -1.09059 -0.00008 -0.00077 -0.00237 -0.00314 -1.09373 D36 3.12644 0.00007 0.00046 -0.00176 -0.00131 3.12512 D37 -0.95928 0.00010 0.00083 -0.00186 -0.00104 -0.96032 D38 1.09598 -0.00007 -0.00223 -0.00311 -0.00534 1.09064 D39 -3.06611 -0.00004 0.00048 -0.00433 -0.00385 -3.06996 D40 1.15753 0.00010 -0.00028 -0.00088 -0.00116 1.15637 D41 -3.07039 -0.00008 -0.00334 -0.00212 -0.00547 -3.07586 D42 -0.94930 -0.00005 -0.00063 -0.00334 -0.00397 -0.95327 D43 -3.01426 0.00015 0.00138 -0.00109 0.00029 -3.01397 D44 -0.95900 -0.00002 -0.00168 -0.00233 -0.00402 -0.96302 D45 1.16209 0.00000 0.00103 -0.00355 -0.00252 1.15957 D46 1.11635 -0.00005 -0.00421 0.00001 -0.00421 1.11214 D47 -3.07879 -0.00009 -0.00606 0.00200 -0.00407 -3.08286 D48 -0.97738 -0.00006 -0.00670 0.00200 -0.00472 -0.98210 D49 -1.07279 -0.00027 0.00897 -0.00608 0.00289 -1.06991 D50 1.00746 0.00000 0.00503 0.00087 0.00589 1.01336 D51 2.99844 0.00039 0.00395 0.00641 0.01035 3.00879 D52 0.98072 0.00027 -0.00491 0.00683 0.00191 0.98263 D53 -1.06573 0.00026 -0.00776 0.00808 0.00031 -1.06542 D54 3.11054 0.00030 -0.00586 0.00726 0.00139 3.11194 D55 -1.10177 -0.00007 -0.00245 -0.00044 -0.00290 -1.10467 D56 3.13497 -0.00007 -0.00530 0.00080 -0.00450 3.13046 D57 1.02806 -0.00004 -0.00340 -0.00002 -0.00342 1.02464 D58 3.12928 -0.00026 -0.00072 -0.00561 -0.00633 3.12294 D59 1.08283 -0.00026 -0.00357 -0.00437 -0.00794 1.07489 D60 -1.02409 -0.00023 -0.00166 -0.00519 -0.00685 -1.03094 D61 1.20251 -0.00006 0.00674 0.00009 0.00684 1.20935 D62 -0.94874 0.00017 0.00275 0.01031 0.01305 -0.93569 D63 -3.04096 0.00017 0.00578 0.00550 0.01127 -3.02969 D64 -0.94678 -0.00004 -0.00411 -0.00129 -0.00539 -0.95217 D65 -3.08307 -0.00014 -0.00383 -0.00338 -0.00721 -3.09028 D66 1.12441 -0.00008 -0.00237 -0.00343 -0.00579 1.11861 D67 1.11658 -0.00001 -0.00317 -0.00210 -0.00526 1.11132 D68 -1.01971 -0.00012 -0.00289 -0.00419 -0.00708 -1.02679 D69 -3.09542 -0.00005 -0.00142 -0.00423 -0.00566 -3.10108 D70 -3.05061 0.00007 -0.00514 0.00049 -0.00465 -3.05527 D71 1.09628 -0.00004 -0.00486 -0.00161 -0.00647 1.08981 D72 -0.97943 0.00003 -0.00340 -0.00165 -0.00505 -0.98448 D73 -2.97258 0.00029 0.00520 0.00859 0.01380 -2.95878 D74 -0.84817 0.00000 0.00552 0.00682 0.01233 -0.83584 D75 1.22813 0.00020 0.00615 0.00849 0.01465 1.24278 D76 1.06024 -0.00017 -0.00542 -0.00934 -0.01475 1.04549 D77 -3.13313 -0.00014 -0.00606 -0.00799 -0.01406 3.13599 D78 -1.07224 -0.00022 -0.00482 -0.00997 -0.01480 -1.08703 D79 -2.93767 -0.00002 0.00182 -0.00262 -0.00080 -2.93846 D80 -0.86890 0.00003 0.00171 -0.00212 -0.00041 -0.86931 D81 1.28513 -0.00008 0.00182 -0.00329 -0.00147 1.28366 D82 -3.12875 0.00001 0.00025 0.00026 0.00051 -3.12823 D83 0.01434 0.00001 0.00073 0.00004 0.00077 0.01511 D84 -0.00017 0.00001 -0.00027 0.00048 0.00021 0.00004 D85 -3.14027 0.00001 0.00020 0.00026 0.00046 -3.13981 D86 3.12875 -0.00001 -0.00025 -0.00014 -0.00039 3.12836 D87 -0.01744 -0.00002 -0.00143 -0.00019 -0.00162 -0.01907 D88 0.00012 -0.00001 0.00028 -0.00038 -0.00010 0.00002 D89 3.13711 -0.00002 -0.00091 -0.00043 -0.00133 3.13578 D90 0.00014 0.00000 0.00027 0.00004 0.00031 0.00044 D91 -3.13876 0.00001 0.00020 0.00022 0.00043 -3.13834 D92 3.14024 0.00000 -0.00020 0.00025 0.00005 3.14030 D93 0.00134 0.00001 -0.00027 0.00044 0.00017 0.00152 D94 -0.00004 -0.00002 -0.00027 -0.00066 -0.00093 -0.00098 D95 -3.13724 -0.00004 -0.00239 -0.00022 -0.00260 -3.13984 D96 3.13881 -0.00002 -0.00020 -0.00086 -0.00105 3.13776 D97 0.00162 -0.00005 -0.00231 -0.00041 -0.00272 -0.00111 D98 -0.00001 0.00002 0.00028 0.00077 0.00105 0.00104 D99 -3.14004 0.00001 0.00011 0.00056 0.00068 -3.13936 D100 3.13757 0.00004 0.00221 0.00037 0.00257 3.14015 D101 -0.00246 0.00004 0.00204 0.00016 0.00220 -0.00025 D102 -0.03565 0.00019 0.00699 0.00614 0.01313 -0.02252 D103 3.11017 0.00017 0.00495 0.00657 0.01152 3.12169 D104 -0.00003 -0.00001 -0.00028 -0.00024 -0.00053 -0.00056 D105 -3.13699 0.00001 0.00091 -0.00019 0.00072 -3.13627 D106 3.13996 -0.00000 -0.00012 -0.00003 -0.00015 3.13981 D107 0.00299 0.00002 0.00108 0.00002 0.00110 0.00409 D108 -1.03500 -0.00016 -0.00299 -0.00709 -0.01007 -1.04507 D109 1.10069 -0.00012 -0.00374 -0.00630 -0.01003 1.09066 D110 -3.10982 -0.00008 -0.00316 -0.00621 -0.00936 -3.11918 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.028727 0.001800 NO RMS Displacement 0.006989 0.001200 NO Predicted change in Energy=-4.150792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023524 -0.043207 -0.008897 2 8 0 -0.020811 -0.139175 1.413596 3 6 0 1.315602 -0.111181 1.919676 4 8 0 1.977643 1.084670 1.545379 5 6 0 2.071095 1.262184 0.130252 6 6 0 0.661573 1.252871 -0.449922 7 1 0 0.105953 2.106324 -0.027155 8 8 0 0.690709 1.331264 -1.865179 9 6 0 -0.630116 1.402041 -2.429385 10 6 0 -1.411665 0.123692 -2.058192 11 6 0 -1.445095 -0.061460 -0.537365 12 8 0 -2.119606 -1.290244 -0.288850 13 1 0 -2.137713 -1.412703 0.674417 14 1 0 -2.004225 0.775616 -0.088275 15 1 0 -0.884840 -0.746622 -2.481030 16 8 0 -2.719580 0.226807 -2.586740 17 1 0 -3.220610 -0.507109 -2.191562 18 1 0 -1.156760 2.276839 -2.019988 19 8 0 -0.521718 1.648423 -3.785296 20 6 0 0.003972 0.597737 -4.592368 21 1 0 0.206847 1.046396 -5.567364 22 1 0 0.937566 0.199218 -4.179157 23 1 0 -0.724741 -0.212577 -4.720029 24 1 0 2.669323 0.458044 -0.327595 25 1 0 2.579409 2.215093 -0.035148 26 6 0 1.263948 -0.190929 3.419067 27 6 0 1.755319 -1.307000 4.092463 28 6 0 1.697461 -1.397725 5.486814 29 6 0 1.134335 -0.346700 6.219501 30 6 0 0.636769 0.783345 5.548244 31 6 0 0.702091 0.856810 4.165135 32 1 0 0.321806 1.732518 3.648667 33 1 0 0.206418 1.586922 6.137842 34 8 0 1.024249 -0.319902 7.578675 35 6 0 1.485855 -1.442217 8.313915 36 1 0 0.952874 -2.358945 8.028471 37 1 0 2.564992 -1.596581 8.179911 38 1 0 1.281364 -1.217270 9.362224 39 1 0 2.091076 -2.278005 5.981827 40 1 0 2.195294 -2.126628 3.528501 41 1 0 1.861242 -0.971595 1.491603 42 1 0 0.529452 -0.897713 -0.435566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425729 0.000000 3 C 2.348887 1.429300 0.000000 4 O 2.773545 2.347122 1.417200 0.000000 5 C 2.472010 2.826101 2.378852 1.429276 0.000000 6 C 1.530908 2.424075 2.811296 2.396155 1.524284 7 H 2.153505 2.670974 3.189158 2.649503 2.144559 8 O 2.417661 3.663171 4.098325 3.653617 2.427341 9 C 2.883654 4.185105 4.998998 4.764439 3.723956 10 C 2.480807 3.749251 4.828724 5.039505 4.267912 11 C 1.516732 2.416790 3.696075 4.167322 3.815932 12 O 2.455002 2.937384 4.250697 5.078589 4.924684 13 H 2.610026 2.578669 3.894870 4.891994 5.016493 14 H 2.144749 2.650734 3.979890 4.315045 4.110077 15 H 2.710738 4.035301 4.961042 5.268720 4.426245 16 O 3.739907 4.839420 6.058442 6.314606 5.603983 17 H 3.898794 4.834383 6.134839 6.596994 6.043457 18 H 3.272816 4.349368 5.228399 4.894649 4.009003 19 O 4.167853 5.520406 6.246491 5.914450 4.712046 20 C 4.628150 6.051054 6.680542 6.465634 5.197848 21 H 5.668938 7.084575 7.656702 7.329959 5.998734 22 H 4.286436 5.684355 6.118417 5.885245 4.581026 23 H 4.766042 6.174322 6.946866 6.945579 5.789374 24 H 2.757579 3.259638 2.684549 2.092634 1.101881 25 H 3.446138 3.795073 3.290911 2.034219 1.092601 26 C 3.664743 2.382268 1.502399 2.376388 3.685014 27 C 4.645708 3.419763 2.518797 3.501021 4.732814 28 C 5.916024 4.596467 3.811232 4.666444 5.992284 29 C 6.342372 4.947136 4.310084 4.960585 6.367494 30 C 5.656942 4.287047 3.798355 4.232218 5.625052 31 C 4.331176 3.014223 2.521009 2.922682 4.280044 32 H 4.080469 2.935330 2.715928 2.754147 3.957331 33 H 6.363379 5.034833 4.680467 4.947748 6.298699 34 O 7.664570 6.255638 5.670337 6.267570 7.686213 35 C 8.573485 7.182086 6.533524 7.241553 8.638786 36 H 8.421120 7.044999 6.519309 7.412092 8.760414 37 H 8.727540 7.388736 6.554230 7.179909 8.556487 38 H 9.534100 8.126416 7.524369 8.178434 9.591697 39 H 6.734584 5.468400 4.668786 5.567991 6.839171 40 H 4.666581 3.651563 2.724739 3.780553 4.800788 41 H 2.581810 2.059400 1.105116 2.060259 2.624325 42 H 1.103635 2.073058 2.604578 3.154560 2.713295 6 7 8 9 10 6 C 0.000000 7 H 1.102646 0.000000 8 O 1.417726 2.078699 0.000000 9 C 2.368330 2.609315 1.438025 0.000000 10 C 2.856553 3.218557 2.432172 1.543625 0.000000 11 C 2.484585 2.713918 2.874792 2.527006 1.532420 12 O 3.772047 4.069186 4.153913 3.748181 2.372965 13 H 4.025597 4.231997 4.688164 4.453001 3.217889 14 H 2.732222 2.495470 3.275485 2.785925 2.157940 15 H 3.242648 3.891334 2.679410 2.164325 1.101718 16 O 4.129285 4.250612 3.656576 2.402456 1.414439 17 H 4.604584 4.751918 4.334116 3.226775 1.920412 18 H 2.611504 2.365355 2.081158 1.100105 2.168520 19 O 3.561089 3.837612 2.292905 1.382370 2.469757 20 C 4.245173 4.809096 2.906411 2.393212 2.941223 21 H 5.141752 5.641590 3.744522 3.267094 3.973065 22 H 3.885042 4.644110 2.587849 2.639340 3.165925 23 H 4.722628 5.300040 3.540778 2.804103 2.769533 24 H 2.162816 3.062345 2.653600 4.024294 4.445359 25 H 2.185407 2.475859 2.774411 4.085887 4.939164 26 C 4.173307 4.300555 5.528918 6.350545 6.103955 27 C 5.327521 5.598432 6.602070 7.454106 7.064504 28 C 6.583583 6.724219 7.906500 8.713352 8.301114 29 C 6.874834 6.789375 8.268883 8.998589 8.673153 30 C 6.016566 5.754747 7.433840 8.101256 7.905004 31 C 4.632198 4.414970 6.048961 6.749796 6.613261 32 H 4.140524 3.701080 5.540722 6.161014 6.177498 33 H 6.611913 6.187654 8.021736 8.609957 8.481404 34 O 8.189232 8.036074 9.592913 10.288988 9.949857 35 C 9.205856 9.168954 10.580095 11.313073 10.882476 36 H 9.220261 9.249271 10.562703 11.225757 10.653417 37 H 9.285279 9.333505 10.629631 11.478572 11.117189 38 H 10.137255 10.029372 11.528160 12.229333 11.810016 39 H 7.475157 7.698761 8.750049 9.575809 9.092813 40 H 5.440695 5.909815 6.581229 7.478693 7.020344 41 H 3.187001 3.855030 4.235717 5.216815 4.951022 42 H 2.154687 3.061110 2.652949 3.257112 2.728391 11 12 13 14 15 11 C 0.000000 12 O 1.423599 0.000000 13 H 1.942677 0.971189 0.000000 14 H 1.102273 2.078779 2.321262 0.000000 15 H 2.135689 2.574068 3.459799 3.048854 0.000000 16 O 2.430504 2.818104 3.696175 2.656173 2.079666 17 H 2.467271 2.333628 3.194778 2.747507 2.365794 18 H 2.783693 4.080194 4.672773 2.589089 3.070474 19 O 3.784888 4.838816 5.645438 4.077693 2.751218 20 C 4.356303 5.156968 6.030565 4.934708 2.656131 21 H 5.408987 6.223743 7.106614 5.914607 3.732579 22 H 4.359779 5.167135 5.967648 5.071655 2.664472 23 H 4.246930 4.768895 5.704107 4.905787 2.307368 24 H 4.152387 5.098220 5.254647 4.690434 4.326728 25 H 4.650973 5.867921 5.992965 4.804645 5.172534 26 C 4.796773 5.138637 4.538407 4.890461 6.303748 27 C 5.764488 5.849036 5.181689 5.995834 7.106002 28 C 6.924738 6.923861 6.153694 7.036157 8.401116 29 C 7.238098 7.337373 6.526149 7.134296 8.940708 30 C 6.487102 6.780048 6.022837 6.224569 8.314165 31 C 5.250441 5.692961 5.039870 5.042047 7.018608 32 H 4.884994 5.531874 4.978736 4.504533 6.721259 33 H 7.071284 7.415582 6.658957 6.656553 8.995623 34 O 8.487317 8.527798 7.672092 8.315884 10.248140 35 C 9.425610 9.328988 8.455356 9.364627 11.074064 36 H 9.187069 8.930850 8.033007 9.189748 10.790106 37 H 9.717422 9.682934 8.858989 9.740018 11.237412 38 H 10.333022 10.233042 9.338429 10.201893 12.048926 39 H 7.740636 7.617540 6.841053 7.933614 9.100613 40 H 5.835119 5.821518 5.237407 6.256200 6.892467 41 H 3.984585 4.372494 4.105363 4.526654 4.834604 42 H 2.146746 2.681999 2.934459 3.056168 2.491380 16 17 18 19 20 16 O 0.000000 17 H 0.972538 0.000000 18 H 2.639364 3.469767 0.000000 19 O 2.878910 3.803988 1.978508 0.000000 20 C 3.402626 4.169230 3.283872 1.425361 0.000000 21 H 4.256738 5.055381 3.994657 2.017179 1.092278 22 H 3.988893 4.662602 3.655779 2.093999 1.095973 23 H 2.953534 3.565004 3.697844 2.092431 1.097237 24 H 5.847861 6.252776 4.561920 4.853394 5.031092 25 H 6.208316 6.760232 4.231118 4.899154 5.478774 26 C 7.218915 7.189603 6.444612 7.646873 8.148167 27 C 8.184683 8.055350 7.660689 8.716564 9.062092 28 C 9.345140 9.161773 8.831822 10.008786 10.413437 29 C 9.629718 9.472976 8.945460 10.335327 10.911745 30 C 8.817754 8.743526 7.919938 9.444862 10.162032 31 C 7.595562 7.593119 6.612682 8.082927 8.789103 32 H 7.099120 7.188388 5.883545 7.482139 8.324866 33 H 9.302135 9.247079 8.299665 9.950007 10.777610 34 O 10.846696 10.654173 10.180088 11.636328 12.248155 35 C 11.802356 11.549471 11.296209 12.648055 13.150267 36 H 11.526306 11.193585 11.265548 12.561787 12.997228 37 H 12.131456 11.925921 11.527912 12.775915 13.210032 38 H 12.683480 12.420228 12.153518 13.576471 14.129989 39 H 10.140850 9.907289 9.763406 10.846207 11.155245 40 H 8.190898 8.042013 7.836613 8.667455 8.841525 41 H 6.249239 6.293383 5.656141 6.355206 6.551866 42 H 4.055651 4.159214 3.928293 4.336872 4.448764 21 22 23 24 25 21 H 0.000000 22 H 1.782913 0.000000 23 H 1.780687 1.795935 0.000000 24 H 5.819374 4.230899 5.591321 0.000000 25 H 6.131909 4.892056 6.225680 1.783489 0.000000 26 C 9.132600 7.615232 8.378558 4.053853 4.410327 27 C 10.062231 8.447314 9.220003 4.846411 5.488300 28 C 11.418866 9.826427 10.557049 6.180271 6.657504 29 C 11.905089 10.414838 11.097183 6.772612 6.911705 30 C 11.127029 9.749565 10.405912 6.225961 6.082600 31 C 9.746935 8.373475 9.062316 4.920736 4.797044 32 H 9.242251 8.000313 8.655272 4.790176 4.347430 33 H 11.717680 10.435554 11.045298 7.010146 6.643154 34 O 13.242101 11.769606 12.422906 8.112988 8.174046 35 C 14.160471 12.612366 13.277139 8.926773 9.180339 36 H 14.035655 12.472795 13.036315 8.983622 9.412194 37 H 14.196258 12.594442 13.384553 8.752716 9.056283 38 H 15.138407 13.619605 14.259863 9.931047 10.088441 39 H 12.164940 10.522016 11.257199 6.901387 7.525317 40 H 9.836501 8.148585 8.957033 4.666338 5.630069 41 H 7.525844 5.863574 6.771099 2.450785 3.605790 42 H 5.497179 3.922281 4.516529 2.535504 3.748629 26 27 28 29 30 26 C 0.000000 27 C 1.393026 0.000000 28 C 2.433078 1.398497 0.000000 29 C 2.807756 2.414972 1.399499 0.000000 30 C 2.424037 2.782085 2.426089 1.405403 0.000000 31 C 1.403587 2.407622 2.796520 2.419853 1.386598 32 H 2.154065 3.389776 3.881962 3.404781 2.146747 33 H 3.416264 3.867487 3.399289 2.146297 1.085617 34 O 4.168504 3.696282 2.447611 1.363888 2.343063 35 C 5.057123 4.232204 2.835358 2.389622 3.650069 36 H 5.103299 4.152429 2.817512 2.711905 4.015648 37 H 5.131686 4.176920 2.836358 2.729870 4.038287 38 H 6.031151 5.291792 3.901859 3.264386 4.354814 39 H 3.407017 2.150647 1.083911 2.168360 3.416850 40 H 2.150886 1.087851 2.148052 3.396360 3.869922 41 H 2.163635 2.624535 4.021209 4.824097 4.586446 42 H 3.987133 4.708854 6.057132 6.705179 6.216386 31 32 33 34 35 31 C 0.000000 32 H 1.085459 0.000000 33 H 2.161095 2.496098 0.000000 34 O 3.625009 4.488966 2.526029 0.000000 35 C 4.807513 5.761813 3.943087 1.418890 0.000000 36 H 5.032826 6.026690 4.438642 2.089284 1.098152 37 H 5.060430 6.053673 4.457309 2.089326 1.098326 38 H 5.625575 6.501287 4.406318 2.013063 1.091499 39 H 3.880298 4.965707 4.302783 2.742665 2.550189 40 H 3.396447 4.291550 4.955274 4.586884 4.885888 41 H 3.440126 3.786161 5.556257 6.178811 6.848820 42 H 4.926927 4.862324 7.034733 8.050264 8.818424 36 37 38 39 40 36 H 0.000000 37 H 1.789709 0.000000 38 H 1.786120 1.785900 0.000000 39 H 2.343247 2.349576 3.634264 0.000000 40 H 4.674110 4.696088 5.974489 2.460200 0.000000 41 H 6.743924 6.754209 7.895776 4.682055 2.365300 42 H 8.599675 8.880219 9.831794 6.747356 4.472034 41 42 41 H 0.000000 42 H 2.343737 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 -1.309587 0.217389 0.327974 2 8 0 0.077868 0.439222 0.086187 3 6 0 0.855423 -0.665327 0.553390 4 8 0 0.470498 -1.868134 -0.089684 5 6 0 -0.900271 -2.211942 0.123903 6 6 0 -1.768019 -1.062631 -0.375637 7 1 0 -1.602024 -0.947354 -1.459604 8 8 0 -3.139029 -1.302471 -0.105906 9 6 0 -3.983215 -0.266903 -0.637754 10 6 0 -3.615844 1.079031 0.022759 11 6 0 -2.128796 1.387918 -0.181179 12 8 0 -1.863393 2.601915 0.513376 13 1 0 -0.920116 2.797446 0.390063 14 1 0 -1.935848 1.517510 -1.258668 15 1 0 -3.785840 0.996850 1.108176 16 8 0 -4.427337 2.092089 -0.539229 17 1 0 -4.052117 2.932684 -0.225475 18 1 0 -3.826789 -0.188745 -1.723873 19 8 0 -5.303252 -0.649899 -0.490224 20 6 0 -5.819009 -0.690817 0.837923 21 1 0 -6.779121 -1.206792 0.767031 22 1 0 -5.159244 -1.250648 1.510574 23 1 0 -5.987683 0.318559 1.233699 24 1 0 -1.097750 -2.392484 1.192803 25 1 0 -1.082948 -3.137233 -0.427679 26 6 0 2.302915 -0.394897 0.255335 27 6 0 3.218154 -0.189731 1.285270 28 6 0 4.564425 0.078331 1.017892 29 6 0 5.000115 0.142139 -0.310528 30 6 0 4.083611 -0.064240 -1.355796 31 6 0 2.752264 -0.328911 -1.072742 32 1 0 2.046780 -0.492950 -1.881199 33 1 0 4.445162 -0.011959 -2.378104 34 8 0 6.284400 0.393471 -0.694758 35 6 0 7.253703 0.635095 0.312872 36 1 0 6.990609 1.507818 0.925306 37 1 0 7.382630 -0.237938 0.966716 38 1 0 8.189228 0.832349 -0.213676 39 1 0 5.252763 0.230423 1.841253 40 1 0 2.885727 -0.239283 2.319898 41 1 0 0.683101 -0.769245 1.640031 42 1 0 -1.479780 0.104424 1.412540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8433623 0.1073517 0.1009936 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 1895.5028195174 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-13362/513758/Gau-18774.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000971 -0.000074 -0.000043 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) = -1110.13456608 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.000212983 -0.000091082 0.000421798 2 8 -0.000197695 0.000070837 -0.000137725 3 6 0.000353097 0.000494915 -0.000066937 4 8 -0.000234445 -0.000301484 0.000129918 5 6 0.000292643 -0.000006120 0.000155311 6 6 -0.000090248 0.000161657 -0.000232327 7 1 0.000011126 -0.000153930 -0.000048051 8 8 0.000214811 0.000155542 0.000330162 9 6 -0.000483909 -0.000289329 0.000088386 10 6 0.000144666 -0.000056587 0.000305095 11 6 -0.000107115 -0.000176082 -0.000067258 12 8 -0.000267520 0.000010909 0.000208408 13 1 0.000176520 -0.000069114 -0.000161549 14 1 0.000108602 -0.000042838 -0.000135023 15 1 -0.000011240 0.000207517 0.000214968 16 8 -0.000140958 -0.000208870 -0.000197891 17 1 -0.000004856 0.000240790 0.000037706 18 1 0.000298250 -0.000246476 0.000053323 19 8 -0.000023925 0.000302769 -0.000566821 20 6 0.000001616 -0.000085997 -0.000062439 21 1 0.000024167 -0.000053908 0.000038450 22 1 -0.000055165 0.000053761 -0.000074096 23 1 0.000058347 0.000121493 -0.000038384 24 1 0.000012247 0.000066120 -0.000002118 25 1 -0.000083030 -0.000102298 -0.000062913 26 6 0.000085466 -0.000479950 0.000295980 27 6 -0.000084449 0.000315243 -0.000107515 28 6 -0.000284063 0.000452232 0.000067393 29 6 0.000317540 -0.000235166 -0.000213833 30 6 0.000151860 -0.000146143 -0.000411111 31 6 -0.000003937 -0.000016270 0.000341235 32 1 0.000038044 -0.000113713 0.000051745 33 1 0.000043427 -0.000057439 -0.000055951 34 8 -0.000339707 -0.000100185 -0.000057856 35 6 0.000253088 0.000038504 -0.000094972 36 1 -0.000023705 0.000093081 0.000070566 37 1 -0.000144135 0.000003272 0.000017959 38 1 0.000066570 -0.000036370 -0.000014721 39 1 -0.000013712 0.000050676 -0.000103326 40 1 -0.000053514 0.000072896 0.000098799 41 1 -0.000069342 0.000004466 0.000030366 42 1 -0.000148400 0.000152671 -0.000044751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566821 RMS 0.000187807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750843 RMS 0.000119637 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= -4.21D-05 DEPred=-4.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 1.4270D+00 1.8316D-01 Trust test= 1.01D+00 RLast= 6.11D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00519 0.00568 0.00648 0.00899 0.01094 Eigenvalues --- 0.01278 0.01461 0.01513 0.01591 0.01609 Eigenvalues --- 0.01906 0.01944 0.02295 0.02651 0.02774 Eigenvalues --- 0.02784 0.02813 0.02825 0.02838 0.02845 Eigenvalues --- 0.02848 0.02856 0.03160 0.03964 0.04342 Eigenvalues --- 0.04809 0.04950 0.05045 0.05336 0.05464 Eigenvalues --- 0.05754 0.05963 0.06304 0.06473 0.06743 Eigenvalues --- 0.06875 0.06931 0.07086 0.07304 0.09238 Eigenvalues --- 0.09889 0.10037 0.10048 0.10658 0.10693 Eigenvalues --- 0.10936 0.11325 0.11586 0.12362 0.14240 Eigenvalues --- 0.15182 0.15642 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16035 0.16046 0.16093 0.16986 0.18052 Eigenvalues --- 0.18696 0.19777 0.20564 0.20847 0.21993 Eigenvalues --- 0.22870 0.23170 0.23844 0.24763 0.24983 Eigenvalues --- 0.25041 0.26764 0.27402 0.27723 0.28490 Eigenvalues --- 0.28689 0.30674 0.31275 0.31440 0.31647 Eigenvalues --- 0.31698 0.31774 0.31838 0.31885 0.31952 Eigenvalues --- 0.31977 0.32024 0.32050 0.32100 0.32110 Eigenvalues --- 0.32848 0.33278 0.33307 0.33430 0.33992 Eigenvalues --- 0.35506 0.37125 0.39139 0.39786 0.40530 Eigenvalues --- 0.42505 0.42884 0.43187 0.43809 0.44390 Eigenvalues --- 0.45538 0.49915 0.50296 0.50427 0.54804 Eigenvalues --- 0.56146 0.56563 0.58737 0.59357 0.59488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.53779572D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27255 -0.13447 -0.13809 Iteration 1 RMS(Cart)= 0.00433420 RMS(Int)= 0.00001222 Iteration 2 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69424 -0.00018 -0.00010 -0.00039 -0.00049 2.69375 R2 2.89300 0.00002 0.00098 0.00002 0.00100 2.89400 R3 2.86621 0.00008 -0.00100 0.00087 -0.00013 2.86608 R4 2.08557 -0.00018 0.00067 -0.00086 -0.00019 2.08537 R5 2.70099 0.00012 0.00079 -0.00015 0.00064 2.70163 R6 2.67812 -0.00035 -0.00095 -0.00046 -0.00141 2.67671 R7 2.83912 -0.00011 0.00067 -0.00051 0.00016 2.83929 R8 2.08837 -0.00005 0.00040 -0.00036 0.00004 2.08841 R9 2.70094 0.00002 0.00072 -0.00022 0.00050 2.70144 R10 2.88048 0.00017 -0.00041 0.00101 0.00060 2.88108 R11 2.08225 -0.00004 0.00025 -0.00021 0.00004 2.08229 R12 2.06472 -0.00012 0.00047 -0.00054 -0.00007 2.06465 R13 2.08370 -0.00014 0.00101 -0.00086 0.00015 2.08384 R14 2.67911 -0.00006 -0.00213 0.00066 -0.00148 2.67764 R15 2.71747 0.00031 0.00099 0.00019 0.00119 2.71866 R16 2.91703 0.00006 0.00119 -0.00064 0.00054 2.91757 R17 2.07890 -0.00032 0.00103 -0.00137 -0.00034 2.07856 R18 2.61230 0.00075 -0.00191 0.00214 0.00023 2.61253 R19 2.89585 -0.00005 -0.00020 -0.00023 -0.00043 2.89542 R20 2.08195 -0.00025 0.00072 -0.00095 -0.00023 2.08171 R21 2.67290 0.00020 -0.00088 0.00078 -0.00010 2.67280 R22 2.69021 0.00010 -0.00011 0.00024 0.00014 2.69035 R23 2.08299 -0.00014 0.00070 -0.00077 -0.00006 2.08293 R24 1.83528 -0.00016 0.00011 -0.00034 -0.00024 1.83504 R25 1.83783 -0.00016 0.00013 -0.00036 -0.00024 1.83760 R26 2.69354 0.00006 0.00067 -0.00024 0.00043 2.69397 R27 2.06411 -0.00005 0.00014 -0.00021 -0.00007 2.06404 R28 2.07109 -0.00009 0.00034 -0.00038 -0.00005 2.07104 R29 2.07348 -0.00012 0.00016 -0.00039 -0.00023 2.07325 R30 2.63244 -0.00055 -0.00033 -0.00085 -0.00118 2.63126 R31 2.65239 -0.00022 0.00080 -0.00075 0.00005 2.65244 R32 2.64278 -0.00026 0.00064 -0.00075 -0.00011 2.64267 R33 2.05574 -0.00013 0.00049 -0.00057 -0.00008 2.05566 R34 2.64467 -0.00055 -0.00011 -0.00095 -0.00106 2.64361 R35 2.04830 -0.00009 0.00038 -0.00043 -0.00005 2.04824 R36 2.65583 -0.00024 0.00096 -0.00085 0.00011 2.65594 R37 2.57737 -0.00006 0.00006 -0.00012 -0.00005 2.57732 R38 2.62029 -0.00054 -0.00048 -0.00078 -0.00126 2.61903 R39 2.05152 -0.00009 0.00043 -0.00043 -0.00001 2.05151 R40 2.05122 -0.00013 0.00046 -0.00058 -0.00013 2.05109 R41 2.68131 -0.00004 0.00022 -0.00017 0.00005 2.68136 R42 2.07521 -0.00008 0.00044 -0.00044 0.00001 2.07521 R43 2.07554 -0.00014 0.00046 -0.00063 -0.00017 2.07537 R44 2.06263 -0.00003 0.00022 -0.00019 0.00003 2.06266 A1 1.92150 0.00002 -0.00010 0.00010 -0.00000 1.92150 A2 1.92688 -0.00003 -0.00018 0.00017 -0.00000 1.92688 A3 1.90991 0.00005 -0.00068 0.00113 0.00045 1.91036 A4 1.90630 0.00001 -0.00127 0.00099 -0.00029 1.90601 A5 1.89642 -0.00001 0.00055 -0.00069 -0.00013 1.89629 A6 1.90244 -0.00003 0.00171 -0.00173 -0.00002 1.90241 A7 1.93235 -0.00004 0.00086 -0.00112 -0.00026 1.93209 A8 1.93885 0.00006 -0.00005 0.00045 0.00039 1.93924 A9 1.89672 -0.00008 -0.00084 0.00043 -0.00041 1.89631 A10 1.88520 0.00000 0.00005 -0.00071 -0.00065 1.88455 A11 1.90121 0.00006 -0.00044 0.00116 0.00072 1.90192 A12 1.90077 0.00002 0.00105 -0.00049 0.00057 1.90133 A13 1.94145 -0.00006 0.00024 -0.00087 -0.00063 1.94082 A14 1.97887 0.00000 0.00121 -0.00091 0.00030 1.97917 A15 1.89192 -0.00004 0.00076 -0.00048 0.00028 1.89220 A16 1.93506 0.00001 -0.00076 0.00066 -0.00010 1.93496 A17 1.86358 0.00008 -0.00124 0.00102 -0.00023 1.86336 A18 1.91710 0.00004 0.00011 0.00021 0.00031 1.91742 A19 1.95834 -0.00006 0.00086 -0.00088 -0.00002 1.95832 A20 1.89758 -0.00002 0.00023 -0.00049 -0.00026 1.89732 A21 1.88530 -0.00003 -0.00098 0.00077 -0.00022 1.88508 A22 1.89581 -0.00006 -0.00089 -0.00077 -0.00167 1.89414 A23 1.92153 0.00006 0.00145 0.00016 0.00160 1.92313 A24 1.89156 0.00004 -0.00104 0.00048 -0.00056 1.89101 A25 1.93973 0.00001 -0.00044 0.00068 0.00025 1.93997 A26 1.92869 -0.00001 0.00181 -0.00130 0.00051 1.92919 A27 1.95574 0.00002 0.00123 -0.00142 -0.00021 1.95553 A28 1.90703 -0.00005 0.00015 -0.00006 0.00007 1.90710 A29 1.91010 -0.00012 0.00075 -0.00290 -0.00214 1.90796 A30 1.89820 -0.00001 -0.00077 0.00152 0.00076 1.89896 A31 1.90357 -0.00007 -0.00082 -0.00049 -0.00131 1.90227 A32 2.00774 0.00034 0.00002 0.00218 0.00220 2.00993 A33 1.83468 -0.00012 0.00074 -0.00055 0.00019 1.83487 A34 1.92810 0.00010 -0.00025 -0.00025 -0.00052 1.92759 A35 1.89632 0.00000 -0.00027 0.00011 -0.00016 1.89616 A36 1.89436 -0.00012 0.00050 -0.00067 -0.00016 1.89419 A37 1.87117 -0.00010 0.00138 -0.00178 -0.00040 1.87078 A38 1.93852 0.00005 -0.00050 0.00124 0.00075 1.93927 A39 1.93515 0.00006 -0.00087 0.00134 0.00047 1.93561 A40 1.90063 0.00001 -0.00033 -0.00025 -0.00059 1.90004 A41 1.97539 0.00002 0.00036 0.00035 0.00072 1.97611 A42 1.90110 -0.00005 0.00029 -0.00071 -0.00042 1.90068 A43 1.86280 0.00003 0.00027 0.00038 0.00066 1.86346 A44 1.90038 -0.00003 0.00053 -0.00087 -0.00034 1.90004 A45 1.92200 0.00002 -0.00110 0.00105 -0.00005 1.92195 A46 1.86587 -0.00001 -0.00011 -0.00023 -0.00034 1.86553 A47 1.84369 0.00010 -0.00005 0.00049 0.00044 1.84414 A48 2.04084 0.00036 0.00132 -0.00005 0.00127 2.04211 A49 1.84538 0.00003 -0.00052 0.00034 -0.00018 1.84520 A50 1.94843 0.00003 -0.00055 0.00046 -0.00009 1.94835 A51 1.94477 -0.00000 -0.00049 0.00008 -0.00041 1.94436 A52 1.90465 -0.00006 0.00056 -0.00063 -0.00007 1.90458 A53 1.89953 -0.00004 0.00063 -0.00045 0.00018 1.89970 A54 1.91885 0.00004 0.00039 0.00016 0.00055 1.91939 A55 2.10928 0.00008 0.00020 0.00026 0.00046 2.10974 A56 2.09974 -0.00008 -0.00039 -0.00017 -0.00056 2.09918 A57 2.07409 -0.00000 0.00019 -0.00008 0.00011 2.07419 A58 2.11689 -0.00002 0.00008 -0.00013 -0.00005 2.11684 A59 2.08944 0.00005 -0.00024 0.00038 0.00014 2.08958 A60 2.07686 -0.00003 0.00016 -0.00025 -0.00009 2.07676 A61 2.08278 0.00007 -0.00026 0.00040 0.00014 2.08293 A62 2.08633 -0.00011 0.00040 -0.00074 -0.00034 2.08599 A63 2.11407 0.00003 -0.00014 0.00034 0.00020 2.11427 A64 2.09008 -0.00008 0.00017 -0.00043 -0.00026 2.08982 A65 2.17604 0.00009 0.00009 0.00036 0.00046 2.17649 A66 2.01706 -0.00001 -0.00026 0.00007 -0.00019 2.01687 A67 2.09711 0.00005 -0.00002 0.00027 0.00025 2.09736 A68 2.06704 -0.00002 -0.00102 0.00034 -0.00069 2.06635 A69 2.11904 -0.00003 0.00104 -0.00060 0.00044 2.11948 A70 2.10542 -0.00002 -0.00016 -0.00002 -0.00018 2.10523 A71 2.08238 -0.00000 -0.00057 0.00019 -0.00038 2.08200 A72 2.09537 0.00002 0.00073 -0.00017 0.00056 2.09593 A73 2.06529 -0.00011 0.00010 -0.00038 -0.00028 2.06502 A74 1.94735 -0.00003 0.00002 -0.00023 -0.00021 1.94714 A75 1.94721 0.00002 -0.00045 0.00041 -0.00004 1.94718 A76 1.84805 0.00007 -0.00028 0.00050 0.00022 1.84826 A77 1.90480 0.00003 0.00005 0.00021 0.00026 1.90506 A78 1.90790 -0.00004 0.00002 -0.00034 -0.00032 1.90758 A79 1.90733 -0.00005 0.00065 -0.00057 0.00008 1.90742 D1 -1.02693 0.00001 -0.00049 0.00012 -0.00037 -1.02730 D2 -3.13305 0.00000 0.00127 -0.00128 -0.00000 -3.13305 D3 1.05625 0.00003 -0.00030 0.00004 -0.00026 1.05599 D4 0.99352 0.00000 0.00088 -0.00092 -0.00004 0.99348 D5 -1.05469 0.00001 0.00314 -0.00150 0.00164 -1.05305 D6 3.11447 0.00003 0.00060 0.00049 0.00109 3.11556 D7 3.11197 -0.00002 -0.00022 -0.00002 -0.00024 3.11173 D8 1.06375 -0.00001 0.00204 -0.00059 0.00145 1.06520 D9 -1.05027 0.00000 -0.00050 0.00140 0.00090 -1.04937 D10 -1.09785 -0.00006 0.00143 -0.00194 -0.00051 -1.09836 D11 3.13712 -0.00005 0.00370 -0.00251 0.00118 3.13829 D12 1.02309 -0.00003 0.00115 -0.00052 0.00063 1.02372 D13 3.08574 -0.00005 0.00154 -0.00105 0.00049 3.08623 D14 -1.12873 0.00002 0.00188 -0.00052 0.00137 -1.12737 D15 1.01541 0.00002 0.00093 0.00055 0.00148 1.01690 D16 0.97056 -0.00005 0.00260 -0.00191 0.00069 0.97125 D17 3.03927 0.00001 0.00294 -0.00138 0.00156 3.04083 D18 -1.09977 0.00001 0.00199 -0.00031 0.00168 -1.09809 D19 -1.09905 -0.00002 0.00167 -0.00064 0.00102 -1.09803 D20 0.96966 0.00004 0.00201 -0.00011 0.00190 0.97156 D21 3.11380 0.00004 0.00106 0.00096 0.00202 3.11582 D22 1.03346 0.00007 -0.00177 0.00227 0.00049 1.03395 D23 3.12483 0.00013 -0.00290 0.00425 0.00135 3.12618 D24 -1.05009 0.00001 -0.00306 0.00304 -0.00002 -1.05011 D25 -1.04507 -0.00007 0.00300 -0.00268 0.00032 -1.04475 D26 -3.13376 -0.00006 0.00436 -0.00423 0.00012 -3.13363 D27 1.02915 -0.00003 0.00370 -0.00359 0.00011 1.02926 D28 1.97664 -0.00003 0.00184 0.00072 0.00256 1.97919 D29 -1.15143 -0.00004 0.00209 0.00014 0.00223 -1.14920 D30 -2.19190 0.00003 0.00099 0.00223 0.00322 -2.18869 D31 0.96321 0.00002 0.00125 0.00165 0.00289 0.96610 D32 -0.09659 0.00005 0.00216 0.00184 0.00399 -0.09260 D33 3.05852 0.00004 0.00241 0.00125 0.00366 3.06218 D34 1.01186 0.00002 -0.00095 0.00012 -0.00084 1.01102 D35 -1.09373 -0.00001 -0.00111 -0.00023 -0.00134 -1.09506 D36 3.12512 -0.00004 -0.00021 -0.00061 -0.00083 3.12429 D37 -0.96032 0.00006 -0.00001 0.00098 0.00096 -0.95935 D38 1.09064 -0.00002 -0.00218 0.00075 -0.00144 1.08920 D39 -3.06996 -0.00000 -0.00089 -0.00013 -0.00102 -3.07098 D40 1.15637 0.00007 -0.00041 0.00161 0.00120 1.15758 D41 -3.07586 -0.00001 -0.00258 0.00138 -0.00120 -3.07705 D42 -0.95327 0.00001 -0.00129 0.00051 -0.00078 -0.95405 D43 -3.01397 0.00003 0.00053 0.00055 0.00108 -3.01290 D44 -0.96302 -0.00005 -0.00164 0.00032 -0.00132 -0.96434 D45 1.15957 -0.00003 -0.00035 -0.00055 -0.00091 1.15866 D46 1.11214 -0.00005 -0.00252 0.00020 -0.00232 1.10982 D47 -3.08286 -0.00005 -0.00308 0.00170 -0.00139 -3.08425 D48 -0.98210 -0.00000 -0.00346 0.00189 -0.00159 -0.98368 D49 -1.06991 0.00015 0.00370 -0.00255 0.00115 -1.06875 D50 1.01336 -0.00003 0.00324 -0.00492 -0.00168 1.01168 D51 3.00879 -0.00024 0.00411 -0.00628 -0.00218 3.00661 D52 0.98263 -0.00012 -0.00108 0.00280 0.00172 0.98435 D53 -1.06542 -0.00006 -0.00244 0.00504 0.00259 -1.06283 D54 3.11194 -0.00007 -0.00152 0.00375 0.00222 3.11416 D55 -1.10467 0.00009 -0.00159 0.00665 0.00506 -1.09960 D56 3.13046 0.00015 -0.00295 0.00889 0.00594 3.13640 D57 1.02464 0.00014 -0.00204 0.00760 0.00557 1.03020 D58 3.12294 0.00008 -0.00196 0.00631 0.00435 3.12729 D59 1.07489 0.00013 -0.00332 0.00855 0.00522 1.08011 D60 -1.03094 0.00012 -0.00241 0.00726 0.00485 -1.02609 D61 1.20935 0.00013 0.00406 0.00063 0.00468 1.21403 D62 -0.93569 -0.00005 0.00445 -0.00201 0.00244 -0.93325 D63 -3.02969 -0.00007 0.00495 -0.00229 0.00266 -3.02703 D64 -0.95217 0.00004 -0.00281 0.00025 -0.00255 -0.95472 D65 -3.09028 -0.00001 -0.00321 -0.00026 -0.00347 -3.09376 D66 1.11861 -0.00004 -0.00235 -0.00125 -0.00360 1.11501 D67 1.11132 0.00004 -0.00246 -0.00081 -0.00327 1.10806 D68 -1.02679 -0.00001 -0.00287 -0.00132 -0.00419 -1.03098 D69 -3.10108 -0.00004 -0.00200 -0.00231 -0.00431 -3.10539 D70 -3.05527 0.00008 -0.00294 0.00044 -0.00250 -3.05777 D71 1.08981 0.00003 -0.00335 -0.00007 -0.00342 1.08639 D72 -0.98448 0.00001 -0.00248 -0.00106 -0.00355 -0.98803 D73 -2.95878 0.00006 0.00545 0.00407 0.00952 -2.94926 D74 -0.83584 0.00015 0.00515 0.00410 0.00925 -0.82660 D75 1.24278 0.00010 0.00599 0.00355 0.00954 1.25232 D76 1.04549 -0.00014 -0.00578 -0.00454 -0.01032 1.03517 D77 3.13599 -0.00010 -0.00580 -0.00438 -0.01019 3.12581 D78 -1.08703 -0.00011 -0.00560 -0.00464 -0.01024 -1.09727 D79 -2.93846 0.00003 0.00038 0.00117 0.00155 -2.93692 D80 -0.86931 -0.00001 0.00044 0.00086 0.00131 -0.86800 D81 1.28366 0.00006 0.00019 0.00146 0.00166 1.28531 D82 -3.12823 0.00000 0.00022 -0.00016 0.00006 -3.12817 D83 0.01511 -0.00001 0.00045 -0.00055 -0.00010 0.01501 D84 0.00004 0.00001 -0.00003 0.00041 0.00038 0.00042 D85 -3.13981 0.00000 0.00019 0.00002 0.00021 -3.13959 D86 3.12836 0.00000 -0.00019 0.00023 0.00005 3.12841 D87 -0.01907 0.00001 -0.00091 0.00070 -0.00021 -0.01928 D88 0.00002 -0.00001 0.00006 -0.00034 -0.00027 -0.00026 D89 3.13578 -0.00000 -0.00066 0.00012 -0.00053 3.13524 D90 0.00044 -0.00000 0.00017 -0.00022 -0.00005 0.00040 D91 -3.13834 -0.00000 0.00018 -0.00020 -0.00002 -3.13835 D92 3.14030 0.00000 -0.00005 0.00017 0.00012 3.14042 D93 0.00152 0.00000 -0.00004 0.00019 0.00015 0.00167 D94 -0.00098 -0.00000 -0.00034 -0.00005 -0.00040 -0.00137 D95 -3.13984 -0.00000 -0.00148 0.00063 -0.00085 -3.14070 D96 3.13776 -0.00000 -0.00035 -0.00008 -0.00043 3.13733 D97 -0.00111 -0.00000 -0.00149 0.00061 -0.00088 -0.00199 D98 0.00104 0.00001 0.00037 0.00013 0.00050 0.00154 D99 -3.13936 0.00001 0.00022 0.00020 0.00042 -3.13894 D100 3.14015 0.00000 0.00142 -0.00050 0.00092 3.14107 D101 -0.00025 0.00000 0.00126 -0.00043 0.00084 0.00058 D102 -0.02252 0.00011 0.00585 0.00296 0.00882 -0.01371 D103 3.12169 0.00012 0.00475 0.00363 0.00838 3.13007 D104 -0.00056 -0.00000 -0.00024 0.00007 -0.00016 -0.00072 D105 -3.13627 -0.00001 0.00049 -0.00040 0.00010 -3.13617 D106 3.13981 -0.00000 -0.00008 -0.00000 -0.00008 3.13973 D107 0.00409 -0.00001 0.00065 -0.00047 0.00018 0.00427 D108 -1.04507 -0.00011 -0.00372 -0.00426 -0.00798 -1.05305 D109 1.09066 -0.00008 -0.00395 -0.00387 -0.00782 1.08283 D110 -3.11918 -0.00008 -0.00358 -0.00403 -0.00761 -3.12679 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.017873 0.001800 NO RMS Displacement 0.004336 0.001200 NO Predicted change in Energy=-1.246885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023569 -0.044435 -0.008369 2 8 0 -0.021695 -0.139053 1.413957 3 6 0 1.314959 -0.112519 1.920435 4 8 0 1.978724 1.081496 1.546159 5 6 0 2.072873 1.258954 0.130805 6 6 0 0.663428 1.250920 -0.450404 7 1 0 0.108300 2.104227 -0.026496 8 8 0 0.693146 1.330593 -1.864795 9 6 0 -0.628171 1.400742 -2.429528 10 6 0 -1.409464 0.121898 -2.058303 11 6 0 -1.444845 -0.061090 -0.537490 12 8 0 -2.122746 -1.287698 -0.287044 13 1 0 -2.133394 -1.412603 0.675894 14 1 0 -2.002133 0.778245 -0.090411 15 1 0 -0.880693 -0.748281 -2.478661 16 8 0 -2.716272 0.223362 -2.589761 17 1 0 -3.220209 -0.504957 -2.188279 18 1 0 -1.154326 2.274105 -2.016936 19 8 0 -0.520748 1.651288 -3.784878 20 6 0 0.001015 0.602715 -4.597625 21 1 0 0.204834 1.055723 -5.570369 22 1 0 0.933563 0.199184 -4.186990 23 1 0 -0.730774 -0.204100 -4.728779 24 1 0 2.671026 0.454511 -0.326660 25 1 0 2.582085 2.211417 -0.034160 26 6 0 1.262311 -0.192716 3.419854 27 6 0 1.754529 -1.307422 4.093601 28 6 0 1.695399 -1.397965 5.487852 29 6 0 1.130210 -0.348171 6.219644 30 6 0 0.632078 0.781184 5.547524 31 6 0 0.698465 0.854554 4.165127 32 1 0 0.317947 1.729547 3.647758 33 1 0 0.200390 1.584076 6.137071 34 8 0 1.017668 -0.321316 7.578587 35 6 0 1.489203 -1.438619 8.315209 36 1 0 0.959979 -2.359169 8.035117 37 1 0 2.568493 -1.587123 8.176627 38 1 0 1.288195 -1.211823 9.363808 39 1 0 2.089949 -2.277664 5.983094 40 1 0 2.196210 -2.126561 3.530342 41 1 0 1.858851 -0.974363 1.492957 42 1 0 0.528442 -0.899766 -0.434369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425471 0.000000 3 C 2.348739 1.429639 0.000000 4 O 2.773708 2.347103 1.416453 0.000000 5 C 2.472501 2.826326 2.378686 1.429539 0.000000 6 C 1.531439 2.424306 2.811466 2.396867 1.524600 7 H 2.152781 2.669102 3.187558 2.649095 2.144476 8 O 2.418822 3.663477 4.098437 3.653679 2.427180 9 C 2.883764 4.184634 4.998789 4.764862 3.724387 10 C 2.480041 3.748411 4.827814 5.039126 4.267524 11 C 1.516665 2.416522 3.696020 4.167484 3.816213 12 O 2.455587 2.937210 4.251096 5.078953 4.925774 13 H 2.606044 2.574090 3.889761 4.887475 5.012687 14 H 2.144353 2.650791 3.979958 4.314805 4.109221 15 H 2.707841 4.032556 4.957532 5.265313 4.422879 16 O 3.739779 4.839612 6.058507 6.315474 5.604449 17 H 3.896485 4.831198 6.132151 6.594828 6.042040 18 H 3.269340 4.344791 5.224580 4.892235 4.007262 19 O 4.169495 5.521074 6.247514 5.915402 4.713107 20 C 4.634725 6.057215 6.687534 6.471989 5.203970 21 H 5.674359 7.089401 7.662200 7.334325 6.002855 22 H 4.293754 5.691883 6.127255 5.894051 4.589608 23 H 4.775762 6.183868 6.957403 6.954781 5.797976 24 H 2.758822 3.260799 2.685121 2.092807 1.101902 25 H 3.446588 3.794921 3.290400 2.034251 1.092565 26 C 3.664449 2.382262 1.502485 2.376467 3.685404 27 C 4.645743 3.420607 2.518663 3.499522 4.731952 28 C 5.915686 4.596726 3.810980 4.665291 5.991632 29 C 6.341262 4.946235 4.309624 4.960381 6.367528 30 C 5.655039 4.284931 3.797474 4.232559 5.625388 31 C 4.329848 3.012444 2.520702 2.923962 4.281154 32 H 4.078102 2.932045 2.714938 2.755878 3.958558 33 H 6.361497 5.032525 4.679821 4.948892 6.299772 34 O 7.663076 6.254291 5.669803 6.267511 7.686362 35 C 8.574041 7.183242 6.533149 7.239519 8.637246 36 H 8.427516 7.052118 6.524016 7.415025 8.763988 37 H 8.723120 7.385099 6.548721 7.171642 8.548745 38 H 9.535263 8.128148 7.524161 8.176294 9.590037 39 H 6.734382 5.468977 4.668368 5.566212 6.837926 40 H 4.667455 3.653543 2.724842 3.778348 4.799351 41 H 2.581133 2.059232 1.105138 2.060038 2.624684 42 H 1.103532 2.073076 2.604509 3.154554 2.713810 6 7 8 9 10 6 C 0.000000 7 H 1.102723 0.000000 8 O 1.416944 2.078436 0.000000 9 C 2.368039 2.609952 1.438653 0.000000 10 C 2.856030 3.218925 2.432972 1.543913 0.000000 11 C 2.484707 2.713295 2.875678 2.526602 1.532191 12 O 3.772802 4.068244 4.156199 3.748560 2.373414 13 H 4.023074 4.229260 4.687169 4.452444 3.217858 14 H 2.730976 2.493239 3.273844 2.783298 2.157464 15 H 3.239589 3.889476 2.678715 2.164366 1.101595 16 O 4.129781 4.252786 3.657276 2.402512 1.414387 17 H 4.602819 4.749749 4.334539 3.226228 1.920583 18 H 2.608670 2.363247 2.080027 1.099924 2.167671 19 O 3.561079 3.837485 2.294145 1.382493 2.471823 20 C 4.249518 4.812616 2.911565 2.394445 2.944281 21 H 5.144166 5.642979 3.747704 3.267693 3.976505 22 H 3.891169 4.649727 2.594317 2.640346 3.166553 23 H 4.729204 5.305081 3.547567 2.805815 2.774587 24 H 2.163338 3.062551 2.654315 4.025184 4.445179 25 H 2.185649 2.476118 2.774017 4.086653 4.939201 26 C 4.173925 4.299420 5.529189 6.350457 6.103079 27 C 5.327626 5.596840 6.602131 7.454034 7.063974 28 C 6.583650 6.722519 7.906387 8.713016 8.300278 29 C 6.874919 6.787696 8.268459 8.997710 8.671523 30 C 6.016375 5.752780 7.432903 8.099718 7.902604 31 C 4.632651 4.413578 6.048685 6.748908 6.611447 32 H 4.140456 3.699254 5.539691 6.159275 6.174757 33 H 6.612128 6.186162 8.021030 8.608528 8.479019 34 O 8.189146 8.034145 9.592266 10.287694 9.947716 35 C 9.206058 9.167480 10.579920 11.313471 10.883347 36 H 9.226308 9.254019 10.568529 11.232451 10.660539 37 H 9.279517 9.325762 10.623565 11.473296 11.112996 38 H 10.137762 10.028268 11.528204 12.230321 11.811893 39 H 7.475010 7.696952 8.749853 9.575545 9.092187 40 H 5.440877 5.908471 6.581688 7.479241 7.020641 41 H 3.187095 3.853684 4.236294 5.216540 4.949254 42 H 2.154978 3.060532 2.654759 3.257415 2.726983 11 12 13 14 15 11 C 0.000000 12 O 1.423672 0.000000 13 H 1.942419 0.971063 0.000000 14 H 1.102240 2.078782 2.324709 0.000000 15 H 2.135098 2.576209 3.458584 3.048221 0.000000 16 O 2.430895 2.817460 3.698734 2.657939 2.079852 17 H 2.464556 2.330623 3.195070 2.744334 2.369992 18 H 2.779621 4.076372 4.669232 2.582223 3.069671 19 O 3.785726 4.841372 5.646818 4.075021 2.755666 20 C 4.360716 5.163829 6.035496 4.935423 2.663194 21 H 5.412816 6.230792 7.111663 5.914190 3.740515 22 H 4.363877 5.173144 5.970907 5.073026 2.666009 23 H 4.254086 4.779203 5.712995 4.908749 2.319836 24 H 4.153395 5.100697 5.251065 4.690313 4.323485 25 H 4.651215 5.868832 5.989445 4.803353 5.169742 26 C 4.796519 5.137965 4.533018 4.890942 6.300286 27 C 5.765097 5.850102 5.177618 5.997372 7.102933 28 C 6.924819 6.923858 6.149375 7.037375 8.397837 29 C 7.236863 7.334945 6.520528 7.134225 8.936684 30 C 6.484630 6.775803 6.016088 6.222972 8.309475 31 C 5.248504 5.689490 5.033307 5.040700 7.014466 32 H 4.881611 5.526610 4.971334 4.501295 6.716352 33 H 7.068461 7.410351 6.652150 6.654473 8.991078 34 O 8.485423 8.524332 7.665981 8.315152 10.243745 35 C 9.427434 9.331008 8.454763 9.367943 11.072516 36 H 9.195322 8.939217 8.038850 9.200091 10.794562 37 H 9.714499 9.681482 8.854332 9.738044 11.231015 38 H 10.335832 10.236172 9.339563 10.206316 12.048362 39 H 7.741188 7.618494 6.837494 7.935438 9.097528 40 H 5.837012 5.824903 5.234795 6.258900 6.890218 41 H 3.983867 4.372607 4.098496 4.526134 4.830110 42 H 2.146596 2.683466 2.929344 3.055788 2.487516 16 17 18 19 20 16 O 0.000000 17 H 0.972414 0.000000 18 H 2.640710 3.467047 0.000000 19 O 2.878821 3.805997 1.978621 0.000000 20 C 3.399864 4.172310 3.284557 1.425588 0.000000 21 H 4.255550 5.060156 3.994828 2.017212 1.092240 22 H 3.984096 4.663098 3.657009 2.094116 1.095949 23 H 2.949631 3.569586 3.697970 2.092253 1.097117 24 H 5.847908 6.252427 4.560841 4.855818 5.039054 25 H 6.209352 6.759107 4.230379 4.899919 5.484074 26 C 7.219260 7.186211 6.440810 7.647733 8.154971 27 C 8.185272 8.053196 7.656856 8.717871 9.069776 28 C 9.345553 9.158801 8.827620 10.009634 10.420677 29 C 9.629521 9.468045 8.940732 10.335084 10.917535 30 C 8.816916 8.737100 7.914614 9.443506 10.166323 31 C 7.595218 7.587492 6.608015 8.082316 8.794070 32 H 7.098008 7.181287 5.878171 7.480215 8.328057 33 H 9.301401 9.239914 8.294531 9.948349 10.781305 34 O 10.845934 10.648239 10.174863 11.635559 12.253471 35 C 11.805362 11.548746 11.292732 12.649092 13.157622 36 H 11.535697 11.199548 11.268598 12.569352 13.010709 37 H 12.129373 11.921049 11.518559 12.771386 13.212450 38 H 12.687921 12.420792 12.150677 13.577836 14.137574 39 H 10.141436 9.905130 9.759324 10.847381 11.162967 40 H 8.192086 8.041754 7.833533 8.669858 8.850518 41 H 6.247790 6.290364 5.652533 6.357049 6.560024 42 H 4.054047 4.157457 3.925517 4.339883 4.457390 21 22 23 24 25 21 H 0.000000 22 H 1.782819 0.000000 23 H 1.780671 1.796160 0.000000 24 H 5.825808 4.241004 5.602202 0.000000 25 H 6.134865 4.900276 6.232913 1.783307 0.000000 26 C 9.137886 7.624024 8.388846 4.054596 4.410428 27 C 10.068680 8.456478 9.231925 4.845934 5.486847 28 C 11.424824 9.835337 10.568404 6.179973 6.656310 29 C 11.909309 10.422874 11.106393 6.772924 6.911548 30 C 11.129485 9.756555 10.412999 6.226560 6.083032 31 C 9.750078 8.381088 9.070007 4.922111 4.798240 32 H 9.243414 8.006514 8.660553 4.791523 4.349142 33 H 11.719357 10.442304 11.051305 7.011403 6.644556 34 O 13.245828 11.777385 12.431494 8.113472 8.174108 35 C 14.166178 12.621256 13.289016 8.925387 9.177642 36 H 14.047810 12.487024 13.054501 8.986868 9.414601 37 H 14.196880 12.598528 13.392065 8.745551 9.046884 38 H 15.144144 13.628677 14.272097 9.929454 10.085362 39 H 12.171591 10.531031 11.269444 6.900393 7.523390 40 H 9.844564 8.158466 8.970851 4.665174 5.627844 41 H 7.533100 5.873259 6.783027 2.452002 3.606154 42 H 5.505193 3.931155 4.528966 2.536993 3.749278 26 27 28 29 30 26 C 0.000000 27 C 1.392402 0.000000 28 C 2.432448 1.398439 0.000000 29 C 2.807212 2.414539 1.398938 0.000000 30 C 2.423356 2.781379 2.425470 1.405462 0.000000 31 C 1.403612 2.407183 2.795947 2.419502 1.385934 32 H 2.153801 3.389059 3.881321 3.404596 2.146434 33 H 3.415836 3.866767 3.398398 2.145918 1.085614 34 O 4.167907 3.696011 2.447379 1.363860 2.342948 35 C 5.056506 4.231972 2.835157 2.389424 3.649968 36 H 5.107404 4.156084 2.820163 2.714597 4.019634 37 H 5.126146 4.172753 2.833299 2.726434 4.033704 38 H 6.030741 5.291663 3.901731 3.264449 4.355066 39 H 3.406199 2.150363 1.083884 2.167948 3.416382 40 H 2.150379 1.087810 2.147908 3.395788 3.869175 41 H 2.163276 2.623959 4.020615 4.823339 4.585459 42 H 3.986668 4.708714 6.056624 6.703900 6.214449 31 32 33 34 35 31 C 0.000000 32 H 1.085392 0.000000 33 H 2.160752 2.496330 0.000000 34 O 3.624400 4.488548 2.525160 0.000000 35 C 4.806983 5.761441 3.942335 1.418916 0.000000 36 H 5.037185 6.031477 4.441704 2.089161 1.098155 37 H 5.054792 6.047802 4.452438 2.089252 1.098237 38 H 5.625299 6.501251 4.405928 2.013257 1.091514 39 H 3.879694 4.965030 4.301998 2.742751 2.550226 40 H 3.396062 4.290830 4.954510 4.586519 4.885497 41 H 3.439756 3.785324 5.555529 6.178103 6.848014 42 H 4.925638 4.860181 7.032846 8.048690 8.818647 36 37 38 39 40 36 H 0.000000 37 H 1.789804 0.000000 38 H 1.785931 1.785893 0.000000 39 H 2.343988 2.348923 3.634290 0.000000 40 H 4.677112 4.692287 5.974159 2.459698 0.000000 41 H 6.747260 6.749112 7.895083 4.681168 2.364806 42 H 8.605131 8.876008 9.832542 6.746906 4.472741 41 42 41 H 0.000000 42 H 2.343105 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 -1.308862 0.217509 0.328855 2 8 0 0.078152 0.439272 0.085996 3 6 0 0.855955 -0.665597 0.553068 4 8 0 0.471368 -1.868008 -0.089301 5 6 0 -0.899588 -2.212272 0.124106 6 6 0 -1.768086 -1.062835 -0.374805 7 1 0 -1.600718 -0.946367 -1.458512 8 8 0 -3.138415 -1.303622 -0.106568 9 6 0 -3.982751 -0.266408 -0.636669 10 6 0 -3.614861 1.078545 0.026223 11 6 0 -2.128441 1.387864 -0.179900 12 8 0 -1.861906 2.602951 0.512460 13 1 0 -0.916896 2.793056 0.395065 14 1 0 -1.937203 1.515899 -1.257846 15 1 0 -3.782188 0.993521 1.111711 16 8 0 -4.428312 2.092100 -0.531892 17 1 0 -4.048196 2.932721 -0.224555 18 1 0 -3.822798 -0.186165 -1.721939 19 8 0 -5.303182 -0.650302 -0.493941 20 6 0 -5.825719 -0.691185 0.831798 21 1 0 -6.784220 -1.209416 0.756285 22 1 0 -5.168206 -1.249102 1.508194 23 1 0 -5.998653 0.318228 1.225302 24 1 0 -1.096834 -2.393927 1.192882 25 1 0 -1.081825 -3.137268 -0.428045 26 6 0 2.303434 -0.394142 0.255448 27 6 0 3.218969 -0.192006 1.284875 28 6 0 4.564950 0.076988 1.017279 29 6 0 4.999648 0.144714 -0.310680 30 6 0 4.082323 -0.059253 -1.355781 31 6 0 2.751798 -0.324667 -1.072810 32 1 0 2.045521 -0.486959 -1.880839 33 1 0 4.443746 -0.004230 -2.377986 34 8 0 6.283283 0.398221 -0.695556 35 6 0 7.255363 0.627332 0.312357 36 1 0 6.999015 1.498599 0.929709 37 1 0 7.378736 -0.250178 0.961108 38 1 0 8.191785 0.821122 -0.213915 39 1 0 5.253599 0.226692 1.840782 40 1 0 2.887407 -0.244466 2.319595 41 1 0 0.683886 -0.768638 1.639855 42 1 0 -1.478646 0.104460 1.413372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8437843 0.1073343 0.1009726 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 1895.4461875589 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-13362/513758/Gau-18774.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000624 0.000002 0.000025 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1110.13458007 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 0.000289972 0.000042920 0.000159427 2 8 -0.000100887 0.000100103 -0.000090576 3 6 0.000205581 0.000027056 0.000042016 4 8 -0.000178932 -0.000035116 -0.000040546 5 6 0.000230798 -0.000058323 0.000171839 6 6 -0.000098137 0.000118098 0.000387321 7 1 0.000041920 -0.000094948 -0.000104026 8 8 0.000070043 -0.000104135 -0.000211969 9 6 -0.000357956 -0.000064434 0.000326304 10 6 0.000338289 -0.000032847 -0.000076458 11 6 -0.000184138 -0.000049363 -0.000023867 12 8 -0.000075858 0.000085880 0.000022727 13 1 0.000104761 -0.000055455 -0.000005304 14 1 0.000045411 -0.000048613 -0.000062681 15 1 -0.000030126 0.000084476 0.000047892 16 8 -0.000113599 -0.000062863 -0.000136923 17 1 -0.000032610 0.000079282 0.000031356 18 1 0.000173993 -0.000110081 -0.000061520 19 8 -0.000045127 0.000144139 -0.000294919 20 6 -0.000041205 -0.000007827 0.000167156 21 1 0.000030467 -0.000049584 0.000017546 22 1 -0.000037596 0.000020769 -0.000065635 23 1 0.000038677 0.000036105 0.000010961 24 1 -0.000033584 0.000053912 0.000015434 25 1 -0.000099129 -0.000076251 -0.000065913 26 6 -0.000027308 -0.000082517 -0.000032477 27 6 0.000051009 0.000007083 -0.000074295 28 6 -0.000088816 0.000118703 0.000072920 29 6 0.000150948 0.000007564 -0.000097146 30 6 0.000037548 -0.000082007 0.000124952 31 6 0.000030229 0.000020039 -0.000063551 32 1 -0.000001543 -0.000061042 0.000064123 33 1 0.000024200 -0.000021632 -0.000084128 34 8 -0.000197430 -0.000083273 -0.000009075 35 6 0.000127364 0.000024615 -0.000075454 36 1 0.000011445 0.000064205 0.000055915 37 1 -0.000107077 -0.000004815 0.000015460 38 1 0.000054094 -0.000013965 -0.000030682 39 1 -0.000026618 0.000023633 -0.000076398 40 1 -0.000040790 0.000046965 0.000081920 41 1 -0.000034142 0.000030327 -0.000004189 42 1 -0.000104141 0.000063218 -0.000027535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387321 RMS 0.000109836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319585 RMS 0.000056420 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= -1.40D-05 DEPred=-1.25D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 1.4270D+00 1.1260D-01 Trust test= 1.12D+00 RLast= 3.75D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00467 0.00570 0.00643 0.00777 0.01034 Eigenvalues --- 0.01253 0.01467 0.01519 0.01561 0.01593 Eigenvalues --- 0.01905 0.01934 0.02265 0.02651 0.02771 Eigenvalues --- 0.02792 0.02815 0.02825 0.02838 0.02845 Eigenvalues --- 0.02849 0.02857 0.03165 0.03959 0.04375 Eigenvalues --- 0.04833 0.04956 0.05043 0.05344 0.05539 Eigenvalues --- 0.05793 0.06027 0.06314 0.06467 0.06833 Eigenvalues --- 0.06874 0.06920 0.07096 0.07277 0.09287 Eigenvalues --- 0.09883 0.10037 0.10049 0.10665 0.10696 Eigenvalues --- 0.11090 0.11414 0.11587 0.12482 0.14247 Eigenvalues --- 0.15185 0.15821 0.15930 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16018 0.16050 0.16141 0.17021 0.18078 Eigenvalues --- 0.18979 0.19899 0.20663 0.20864 0.22004 Eigenvalues --- 0.22829 0.23257 0.23817 0.24899 0.24976 Eigenvalues --- 0.25057 0.27350 0.27618 0.28315 0.28677 Eigenvalues --- 0.29172 0.30772 0.31273 0.31433 0.31650 Eigenvalues --- 0.31708 0.31782 0.31842 0.31896 0.31958 Eigenvalues --- 0.31997 0.32036 0.32057 0.32101 0.32149 Eigenvalues --- 0.32804 0.33287 0.33312 0.33425 0.34019 Eigenvalues --- 0.36013 0.37053 0.39191 0.39729 0.40509 Eigenvalues --- 0.42018 0.42867 0.43186 0.44099 0.44530 Eigenvalues --- 0.45545 0.49944 0.50301 0.50386 0.54968 Eigenvalues --- 0.56155 0.56586 0.59017 0.59328 0.59639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-9.25472353D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73724 -0.65684 -0.12769 0.04729 Iteration 1 RMS(Cart)= 0.00392429 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69375 -0.00012 -0.00039 -0.00015 -0.00054 2.69321 R2 2.89400 -0.00013 0.00079 -0.00072 0.00007 2.89407 R3 2.86608 0.00011 0.00003 0.00036 0.00038 2.86647 R4 2.08537 -0.00009 -0.00027 0.00004 -0.00023 2.08514 R5 2.70163 0.00005 0.00049 -0.00006 0.00042 2.70205 R6 2.67671 -0.00012 -0.00106 0.00004 -0.00102 2.67569 R7 2.83929 -0.00013 0.00017 -0.00047 -0.00029 2.83899 R8 2.08841 -0.00004 -0.00004 0.00001 -0.00003 2.08838 R9 2.70144 -0.00010 0.00036 -0.00038 -0.00002 2.70141 R10 2.88108 0.00003 0.00064 -0.00033 0.00031 2.88139 R11 2.08229 -0.00006 0.00002 -0.00019 -0.00017 2.08212 R12 2.06465 -0.00010 -0.00009 -0.00020 -0.00029 2.06436 R13 2.08384 -0.00013 0.00002 -0.00027 -0.00025 2.08359 R14 2.67764 0.00021 -0.00119 0.00106 -0.00013 2.67750 R15 2.71866 0.00010 0.00086 -0.00006 0.00080 2.71946 R16 2.91757 -0.00016 0.00020 -0.00057 -0.00037 2.91720 R17 2.07856 -0.00019 -0.00035 -0.00025 -0.00060 2.07796 R18 2.61253 0.00018 -0.00002 0.00022 0.00019 2.61273 R19 2.89542 0.00003 -0.00038 0.00036 -0.00002 2.89540 R20 2.08171 -0.00010 -0.00016 -0.00008 -0.00025 2.08146 R21 2.67280 0.00018 -0.00001 0.00028 0.00027 2.67307 R22 2.69035 -0.00004 0.00011 -0.00025 -0.00014 2.69021 R23 2.08293 -0.00009 -0.00015 -0.00001 -0.00016 2.08277 R24 1.83504 0.00000 -0.00025 0.00019 -0.00005 1.83499 R25 1.83760 -0.00003 -0.00024 0.00012 -0.00012 1.83748 R26 2.69397 -0.00008 0.00021 -0.00020 0.00001 2.69398 R27 2.06404 -0.00003 -0.00007 -0.00001 -0.00008 2.06396 R28 2.07104 -0.00006 -0.00003 -0.00013 -0.00016 2.07088 R29 2.07325 -0.00005 -0.00016 -0.00005 -0.00021 2.07304 R30 2.63126 -0.00010 -0.00098 0.00036 -0.00062 2.63064 R31 2.65244 -0.00007 -0.00005 0.00008 0.00003 2.65248 R32 2.64267 -0.00006 -0.00017 0.00011 -0.00005 2.64261 R33 2.05566 -0.00009 -0.00011 -0.00013 -0.00024 2.05543 R34 2.64361 -0.00015 -0.00090 0.00023 -0.00067 2.64294 R35 2.04824 -0.00006 -0.00008 -0.00005 -0.00013 2.04811 R36 2.65594 -0.00014 0.00000 -0.00010 -0.00009 2.65584 R37 2.57732 -0.00003 -0.00002 -0.00004 -0.00007 2.57725 R38 2.61903 -0.00004 -0.00105 0.00052 -0.00053 2.61851 R39 2.05151 -0.00007 -0.00004 -0.00010 -0.00014 2.05137 R40 2.05109 -0.00008 -0.00016 -0.00003 -0.00020 2.05090 R41 2.68136 -0.00004 0.00003 -0.00010 -0.00007 2.68129 R42 2.07521 -0.00007 -0.00004 -0.00012 -0.00016 2.07505 R43 2.07537 -0.00011 -0.00019 -0.00015 -0.00034 2.07503 R44 2.06266 -0.00004 0.00000 -0.00009 -0.00009 2.06258 A1 1.92150 0.00000 -0.00010 0.00030 0.00020 1.92170 A2 1.92688 -0.00001 0.00007 0.00003 0.00010 1.92698 A3 1.91036 0.00003 0.00055 -0.00021 0.00034 1.91070 A4 1.90601 0.00002 -0.00006 0.00004 -0.00002 1.90599 A5 1.89629 0.00001 -0.00026 0.00033 0.00007 1.89636 A6 1.90241 -0.00005 -0.00020 -0.00049 -0.00070 1.90172 A7 1.93209 -0.00003 -0.00030 -0.00030 -0.00060 1.93149 A8 1.93924 -0.00000 0.00059 -0.00118 -0.00059 1.93865 A9 1.89631 -0.00002 -0.00013 -0.00007 -0.00020 1.89611 A10 1.88455 0.00002 -0.00081 0.00075 -0.00006 1.88449 A11 1.90192 0.00001 0.00085 -0.00048 0.00038 1.90230 A12 1.90133 0.00001 0.00017 0.00039 0.00056 1.90189 A13 1.94082 -0.00001 -0.00068 0.00058 -0.00010 1.94072 A14 1.97917 -0.00003 0.00014 -0.00052 -0.00038 1.97879 A15 1.89220 -0.00002 0.00005 -0.00007 -0.00002 1.89218 A16 1.93496 0.00000 0.00007 -0.00008 -0.00001 1.93494 A17 1.86336 0.00008 -0.00013 0.00071 0.00058 1.86394 A18 1.91742 0.00002 0.00029 -0.00003 0.00026 1.91768 A19 1.95832 -0.00010 0.00000 -0.00079 -0.00079 1.95754 A20 1.89732 0.00001 -0.00029 0.00027 -0.00002 1.89730 A21 1.88508 0.00001 -0.00005 0.00002 -0.00002 1.88505 A22 1.89414 0.00003 -0.00135 0.00101 -0.00034 1.89380 A23 1.92313 -0.00006 0.00125 -0.00138 -0.00013 1.92300 A24 1.89101 0.00000 -0.00030 0.00025 -0.00005 1.89095 A25 1.93997 0.00004 0.00023 0.00015 0.00038 1.94035 A26 1.92919 -0.00001 0.00014 0.00001 0.00015 1.92935 A27 1.95553 -0.00001 -0.00042 -0.00043 -0.00084 1.95469 A28 1.90710 -0.00001 -0.00007 -0.00036 -0.00043 1.90667 A29 1.90796 -0.00003 -0.00119 0.00032 -0.00087 1.90709 A30 1.89896 0.00002 0.00010 0.00007 0.00017 1.89914 A31 1.90227 0.00009 -0.00054 0.00124 0.00070 1.90297 A32 2.00993 -0.00006 0.00101 -0.00088 0.00013 2.01006 A33 1.83487 -0.00002 0.00058 -0.00031 0.00026 1.83513 A34 1.92759 -0.00000 -0.00052 -0.00018 -0.00070 1.92689 A35 1.89616 0.00000 -0.00008 0.00022 0.00014 1.89630 A36 1.89419 -0.00003 -0.00030 0.00009 -0.00021 1.89398 A37 1.87078 -0.00000 -0.00040 0.00055 0.00014 1.87092 A38 1.93927 0.00002 0.00077 -0.00023 0.00054 1.93981 A39 1.93561 0.00001 0.00052 -0.00044 0.00007 1.93569 A40 1.90004 0.00003 -0.00037 -0.00004 -0.00041 1.89963 A41 1.97611 -0.00002 0.00068 -0.00078 -0.00011 1.97600 A42 1.90068 -0.00003 -0.00043 0.00029 -0.00014 1.90054 A43 1.86346 0.00001 0.00043 0.00013 0.00055 1.86401 A44 1.90004 -0.00000 -0.00046 0.00061 0.00015 1.90019 A45 1.92195 0.00002 0.00013 -0.00015 -0.00003 1.92192 A46 1.86553 -0.00001 -0.00044 0.00027 -0.00017 1.86536 A47 1.84414 0.00006 0.00026 0.00033 0.00060 1.84473 A48 2.04211 -0.00032 0.00017 -0.00135 -0.00118 2.04094 A49 1.84520 0.00006 -0.00010 0.00044 0.00034 1.84554 A50 1.94835 0.00004 -0.00002 0.00014 0.00012 1.94846 A51 1.94436 -0.00001 -0.00044 0.00014 -0.00030 1.94406 A52 1.90458 -0.00006 -0.00005 -0.00039 -0.00044 1.90414 A53 1.89970 -0.00001 0.00022 -0.00008 0.00014 1.89985 A54 1.91939 -0.00001 0.00038 -0.00024 0.00014 1.91953 A55 2.10974 0.00002 0.00040 -0.00014 0.00027 2.11001 A56 2.09918 -0.00000 -0.00046 0.00021 -0.00025 2.09893 A57 2.07419 -0.00002 0.00006 -0.00007 -0.00001 2.07418 A58 2.11684 -0.00002 -0.00004 -0.00006 -0.00010 2.11674 A59 2.08958 0.00005 0.00013 0.00024 0.00037 2.08995 A60 2.07676 -0.00003 -0.00009 -0.00018 -0.00027 2.07650 A61 2.08293 0.00004 0.00016 0.00007 0.00022 2.08315 A62 2.08599 -0.00008 -0.00034 -0.00023 -0.00056 2.08543 A63 2.11427 0.00003 0.00018 0.00016 0.00034 2.11461 A64 2.08982 -0.00001 -0.00028 0.00010 -0.00018 2.08964 A65 2.17649 0.00002 0.00042 -0.00015 0.00027 2.17676 A66 2.01687 -0.00001 -0.00015 0.00005 -0.00009 2.01678 A67 2.09736 0.00000 0.00025 -0.00015 0.00010 2.09745 A68 2.06635 0.00005 -0.00051 0.00055 0.00004 2.06639 A69 2.11948 -0.00006 0.00026 -0.00039 -0.00013 2.11935 A70 2.10523 0.00000 -0.00015 0.00012 -0.00003 2.10520 A71 2.08200 0.00003 -0.00028 0.00030 0.00002 2.08202 A72 2.09593 -0.00003 0.00043 -0.00042 0.00001 2.09595 A73 2.06502 -0.00006 -0.00018 -0.00020 -0.00038 2.06464 A74 1.94714 0.00001 -0.00020 0.00027 0.00007 1.94720 A75 1.94718 0.00002 0.00005 -0.00002 0.00004 1.94721 A76 1.84826 0.00003 0.00021 -0.00005 0.00016 1.84843 A77 1.90506 -0.00000 0.00024 -0.00008 0.00016 1.90522 A78 1.90758 -0.00002 -0.00030 0.00003 -0.00027 1.90731 A79 1.90742 -0.00004 -0.00001 -0.00017 -0.00017 1.90724 D1 -1.02730 -0.00001 -0.00016 -0.00037 -0.00052 -1.02782 D2 -3.13305 -0.00003 -0.00006 -0.00063 -0.00070 -3.13374 D3 1.05599 0.00002 -0.00020 0.00009 -0.00011 1.05588 D4 0.99348 0.00001 0.00016 -0.00090 -0.00075 0.99273 D5 -1.05305 -0.00001 0.00126 -0.00175 -0.00049 -1.05355 D6 3.11556 0.00003 0.00116 -0.00155 -0.00038 3.11518 D7 3.11173 0.00001 0.00014 -0.00065 -0.00051 3.11123 D8 1.06520 -0.00001 0.00124 -0.00149 -0.00025 1.06495 D9 -1.04937 0.00003 0.00115 -0.00129 -0.00014 -1.04952 D10 -1.09836 -0.00003 -0.00030 -0.00102 -0.00132 -1.09968 D11 3.13829 -0.00005 0.00081 -0.00187 -0.00106 3.13723 D12 1.02372 -0.00001 0.00071 -0.00167 -0.00096 1.02277 D13 3.08623 0.00001 -0.00019 0.00089 0.00070 3.08694 D14 -1.12737 0.00002 0.00052 0.00053 0.00105 -1.12631 D15 1.01690 0.00001 0.00083 0.00001 0.00084 1.01774 D16 0.97125 -0.00000 -0.00007 0.00047 0.00040 0.97165 D17 3.04083 0.00001 0.00064 0.00011 0.00075 3.04158 D18 -1.09809 0.00000 0.00095 -0.00041 0.00054 -1.09755 D19 -1.09803 -0.00000 0.00040 0.00034 0.00074 -1.09729 D20 0.97156 0.00001 0.00111 -0.00002 0.00109 0.97264 D21 3.11582 0.00000 0.00142 -0.00054 0.00088 3.11670 D22 1.03395 0.00005 0.00031 0.00164 0.00195 1.03591 D23 3.12618 0.00005 0.00163 0.00029 0.00193 3.12811 D24 -1.05011 0.00003 0.00026 0.00140 0.00166 -1.04845 D25 -1.04475 -0.00007 0.00026 -0.00236 -0.00210 -1.04684 D26 -3.13363 -0.00005 -0.00048 -0.00124 -0.00173 -3.13536 D27 1.02926 -0.00005 -0.00027 -0.00190 -0.00217 1.02708 D28 1.97919 0.00002 0.00171 0.00174 0.00346 1.98265 D29 -1.14920 0.00001 0.00144 0.00141 0.00285 -1.14636 D30 -2.18869 0.00000 0.00287 -0.00002 0.00285 -2.18584 D31 0.96610 -0.00001 0.00259 -0.00036 0.00223 0.96833 D32 -0.09260 0.00002 0.00320 0.00052 0.00372 -0.08889 D33 3.06218 0.00001 0.00292 0.00018 0.00310 3.06529 D34 1.01102 0.00004 -0.00072 0.00144 0.00072 1.01174 D35 -1.09506 0.00002 -0.00115 0.00157 0.00041 -1.09465 D36 3.12429 -0.00004 -0.00077 0.00086 0.00010 3.12439 D37 -0.95935 -0.00002 0.00053 0.00038 0.00092 -0.95844 D38 1.08920 0.00002 -0.00124 0.00172 0.00048 1.08968 D39 -3.07098 0.00003 -0.00111 0.00198 0.00087 -3.07011 D40 1.15758 -0.00001 0.00083 0.00022 0.00104 1.15862 D41 -3.07705 0.00002 -0.00095 0.00155 0.00061 -3.07645 D42 -0.95405 0.00003 -0.00082 0.00182 0.00100 -0.95305 D43 -3.01290 -0.00005 0.00066 0.00002 0.00068 -3.01222 D44 -0.96434 -0.00001 -0.00111 0.00135 0.00024 -0.96410 D45 1.15866 0.00000 -0.00099 0.00162 0.00063 1.15929 D46 1.10982 0.00002 -0.00158 0.00212 0.00054 1.11036 D47 -3.08425 0.00001 -0.00067 0.00134 0.00067 -3.08358 D48 -0.98368 0.00004 -0.00080 0.00175 0.00095 -0.98273 D49 -1.06875 -0.00006 0.00008 -0.00188 -0.00179 -1.07054 D50 1.01168 0.00002 -0.00132 -0.00040 -0.00172 1.00996 D51 3.00661 0.00000 -0.00121 -0.00056 -0.00178 3.00484 D52 0.98435 0.00004 0.00197 0.00029 0.00226 0.98661 D53 -1.06283 0.00003 0.00280 -0.00040 0.00240 -1.06043 D54 3.11416 0.00004 0.00240 -0.00005 0.00235 3.11651 D55 -1.09960 0.00002 0.00377 -0.00061 0.00316 -1.09645 D56 3.13640 0.00002 0.00461 -0.00131 0.00330 3.13970 D57 1.03020 0.00003 0.00421 -0.00096 0.00325 1.03345 D58 3.12729 0.00001 0.00278 -0.00053 0.00225 3.12954 D59 1.08011 0.00001 0.00361 -0.00123 0.00238 1.08250 D60 -1.02609 0.00002 0.00321 -0.00087 0.00234 -1.02375 D61 1.21403 0.00000 0.00325 -0.00093 0.00232 1.21635 D62 -0.93325 0.00004 0.00254 0.00012 0.00266 -0.93059 D63 -3.02703 -0.00003 0.00222 -0.00069 0.00153 -3.02550 D64 -0.95472 0.00001 -0.00186 0.00046 -0.00140 -0.95612 D65 -3.09376 0.00002 -0.00271 0.00136 -0.00136 -3.09511 D66 1.11501 -0.00001 -0.00286 0.00114 -0.00171 1.11330 D67 1.10806 0.00001 -0.00248 0.00095 -0.00153 1.10653 D68 -1.03098 0.00002 -0.00333 0.00185 -0.00149 -1.03246 D69 -3.10539 -0.00000 -0.00348 0.00163 -0.00184 -3.10724 D70 -3.05777 0.00003 -0.00164 0.00062 -0.00102 -3.05879 D71 1.08639 0.00004 -0.00250 0.00152 -0.00098 1.08541 D72 -0.98803 0.00002 -0.00264 0.00131 -0.00134 -0.98937 D73 -2.94926 0.00005 0.00755 0.00032 0.00787 -2.94139 D74 -0.82660 0.00004 0.00719 0.00001 0.00720 -0.81939 D75 1.25232 0.00006 0.00753 0.00026 0.00779 1.26011 D76 1.03517 -0.00009 -0.00819 -0.00147 -0.00966 1.02551 D77 3.12581 -0.00006 -0.00796 -0.00190 -0.00987 3.11594 D78 -1.09727 -0.00005 -0.00820 -0.00118 -0.00938 -1.10665 D79 -2.93692 0.00000 0.00087 -0.00103 -0.00015 -2.93707 D80 -0.86800 -0.00001 0.00074 -0.00116 -0.00041 -0.86841 D81 1.28531 -0.00001 0.00090 -0.00127 -0.00037 1.28495 D82 -3.12817 -0.00001 0.00006 -0.00039 -0.00033 -3.12850 D83 0.01501 -0.00001 -0.00009 -0.00062 -0.00071 0.01430 D84 0.00042 0.00000 0.00033 -0.00006 0.00027 0.00069 D85 -3.13959 -0.00001 0.00017 -0.00028 -0.00011 -3.13970 D86 3.12841 0.00001 0.00003 0.00042 0.00045 3.12886 D87 -0.01928 0.00002 -0.00013 0.00074 0.00062 -0.01866 D88 -0.00026 -0.00000 -0.00024 0.00009 -0.00015 -0.00041 D89 3.13524 0.00001 -0.00040 0.00041 0.00001 3.13526 D90 0.00040 -0.00001 -0.00004 -0.00025 -0.00029 0.00011 D91 -3.13835 -0.00001 -0.00000 -0.00050 -0.00050 -3.13885 D92 3.14042 0.00000 0.00011 -0.00003 0.00009 3.14051 D93 0.00167 -0.00000 0.00015 -0.00027 -0.00012 0.00155 D94 -0.00137 0.00001 -0.00034 0.00052 0.00018 -0.00119 D95 -3.14070 0.00000 -0.00057 0.00011 -0.00046 -3.14115 D96 3.13733 0.00001 -0.00038 0.00077 0.00039 3.13773 D97 -0.00199 0.00001 -0.00061 0.00036 -0.00025 -0.00224 D98 0.00154 -0.00001 0.00042 -0.00049 -0.00007 0.00147 D99 -3.13894 -0.00000 0.00035 -0.00028 0.00007 -3.13887 D100 3.14107 -0.00000 0.00064 -0.00012 0.00052 3.14158 D101 0.00058 0.00000 0.00057 0.00009 0.00066 0.00124 D102 -0.01371 0.00007 0.00678 0.00167 0.00844 -0.00526 D103 3.13007 0.00007 0.00655 0.00127 0.00783 3.13789 D104 -0.00072 0.00000 -0.00013 0.00018 0.00005 -0.00067 D105 -3.13617 -0.00001 0.00003 -0.00014 -0.00011 -3.13629 D106 3.13973 -0.00000 -0.00006 -0.00003 -0.00009 3.13964 D107 0.00427 -0.00001 0.00010 -0.00035 -0.00025 0.00402 D108 -1.05305 -0.00007 -0.00636 -0.00205 -0.00841 -1.06146 D109 1.08283 -0.00005 -0.00616 -0.00198 -0.00813 1.07470 D110 -3.12679 -0.00007 -0.00601 -0.00221 -0.00822 -3.13501 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.020520 0.001800 NO RMS Displacement 0.003922 0.001200 NO Predicted change in Energy=-4.625168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024546 -0.043035 -0.007955 2 8 0 -0.024090 -0.136520 1.414162 3 6 0 1.312681 -0.111996 1.921066 4 8 0 1.976933 1.081455 1.547900 5 6 0 2.073302 1.258208 0.132620 6 6 0 0.664541 1.251014 -0.450691 7 1 0 0.109733 2.105142 -0.028365 8 8 0 0.695870 1.328870 -1.865077 9 6 0 -0.625601 1.400609 -2.430330 10 6 0 -1.407660 0.122329 -2.059592 11 6 0 -1.445492 -0.058448 -0.538583 12 8 0 -2.125370 -1.283566 -0.286614 13 1 0 -2.129280 -1.411002 0.676014 14 1 0 -2.001844 0.782375 -0.093352 15 1 0 -0.878247 -0.748270 -2.477926 16 8 0 -2.713430 0.223695 -2.593986 17 1 0 -3.220786 -0.499504 -2.187736 18 1 0 -1.150048 2.274332 -2.017168 19 8 0 -0.517763 1.651625 -3.785664 20 6 0 0.000503 0.600865 -4.597835 21 1 0 0.205939 1.052308 -5.570920 22 1 0 0.931778 0.194583 -4.187249 23 1 0 -0.734036 -0.203432 -4.728161 24 1 0 2.671706 0.453324 -0.323517 25 1 0 2.582816 2.210288 -0.032623 26 6 0 1.259289 -0.193622 3.420227 27 6 0 1.753453 -1.307362 4.093471 28 6 0 1.693799 -1.398631 5.487625 29 6 0 1.126513 -0.350623 6.219680 30 6 0 0.626436 0.777999 5.547877 31 6 0 0.693151 0.852205 4.165821 32 1 0 0.311029 1.726576 3.648805 33 1 0 0.193073 1.579804 6.137537 34 8 0 1.012760 -0.324748 7.578506 35 6 0 1.495078 -1.437401 8.315106 36 1 0 0.969480 -2.361627 8.040684 37 1 0 2.574207 -1.579992 8.170615 38 1 0 1.299054 -1.209258 9.364309 39 1 0 2.089678 -2.278087 5.982086 40 1 0 2.196846 -2.125522 3.530377 41 1 0 1.855558 -0.974196 1.493059 42 1 0 0.526220 -0.899439 -0.433092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425187 0.000000 3 C 2.348202 1.429864 0.000000 4 O 2.773280 2.346368 1.415912 0.000000 5 C 2.472643 2.826070 2.377928 1.429526 0.000000 6 C 1.531476 2.424281 2.811247 2.396975 1.524766 7 H 2.152466 2.669052 3.187956 2.649336 2.144485 8 O 2.418683 3.663212 4.097735 3.653868 2.427573 9 C 2.883275 4.183861 4.997955 4.764594 3.724657 10 C 2.479831 3.748098 4.827091 5.038789 4.267683 11 C 1.516869 2.416545 3.695979 4.167227 3.816544 12 O 2.455612 2.936619 4.250485 5.078155 4.925974 13 H 2.601740 2.569239 3.883898 4.881957 5.008158 14 H 2.144365 2.651127 3.980434 4.314374 4.109051 15 H 2.706827 4.031398 4.955415 5.263764 4.421826 16 O 3.740160 4.840202 6.058709 6.315891 5.605123 17 H 3.895607 4.829523 6.130639 6.593231 6.041604 18 H 3.267090 4.342121 5.221999 4.889854 4.005506 19 O 4.169678 5.520812 6.247211 5.915699 4.713952 20 C 4.634893 6.057099 6.687754 6.473585 5.206323 21 H 5.674458 7.089259 7.662267 7.335861 6.004982 22 H 4.293892 5.692022 6.127853 5.896679 4.593000 23 H 4.775923 6.183577 6.957703 6.956236 5.800408 24 H 2.759661 3.261099 2.684155 2.092716 1.101811 25 H 3.446217 3.794292 3.289854 2.034554 1.092412 26 C 3.663788 2.382146 1.502331 2.376224 3.684940 27 C 4.645589 3.421875 2.518437 3.498045 4.729988 28 C 5.915383 4.597518 3.810646 4.663950 5.989899 29 C 6.340582 4.945981 4.309256 4.959797 6.366870 30 C 5.653773 4.283355 3.796944 4.232700 5.625747 31 C 4.328620 3.010588 2.520403 2.924750 4.282098 32 H 4.076277 2.928662 2.714542 2.757756 3.960875 33 H 6.359878 5.030229 4.679139 4.949271 6.300612 34 O 7.662229 6.253769 5.669378 6.266996 7.685812 35 C 8.574780 7.184928 6.532512 7.236843 8.634450 36 H 8.434723 7.060388 6.529040 7.417953 8.766933 37 H 8.718072 7.381356 6.542426 7.162430 8.539066 38 H 9.536841 8.130579 7.523699 8.173319 9.587071 39 H 6.733943 5.469941 4.667715 5.564282 6.835342 40 H 4.668097 3.656098 2.725054 3.776676 4.796837 41 H 2.579709 2.059370 1.105122 2.059961 2.623325 42 H 1.103409 2.072977 2.603967 3.154811 2.714578 6 7 8 9 10 6 C 0.000000 7 H 1.102591 0.000000 8 O 1.416874 2.078380 0.000000 9 C 2.367660 2.608930 1.439077 0.000000 10 C 2.855960 3.218682 2.432779 1.543717 0.000000 11 C 2.484885 2.712963 2.875703 2.525822 1.532182 12 O 3.772879 4.067643 4.156412 3.748282 2.373837 13 H 4.020102 4.227599 4.684604 4.451469 3.217978 14 H 2.730737 2.492527 3.273427 2.781676 2.157503 15 H 3.238365 3.888239 2.677300 2.164203 1.101464 16 O 4.130350 4.253528 3.657328 2.402278 1.414528 17 H 4.601892 4.747570 4.334427 3.225565 1.921074 18 H 2.606485 2.360299 2.079529 1.099608 2.167783 19 O 3.560951 3.836238 2.294717 1.382595 2.471838 20 C 4.249993 4.811947 2.912300 2.393675 2.941869 21 H 5.144564 5.642484 3.748305 3.267427 3.974668 22 H 3.892213 4.649979 2.595138 2.639450 3.163086 23 H 4.729501 5.303729 3.548215 2.804413 2.771488 24 H 2.163607 3.062568 2.654603 4.025946 4.445756 25 H 2.185124 2.475321 2.774050 4.086382 4.938834 26 C 4.174291 4.300998 5.529002 6.350071 6.102529 27 C 5.327328 5.597904 6.600947 7.453387 7.063770 28 C 6.583584 6.723975 7.905527 8.712598 8.300172 29 C 6.875500 6.789896 8.268582 8.997743 8.671336 30 C 6.017310 5.755239 7.433719 8.099817 7.901965 31 C 4.633795 4.416042 6.049707 6.749005 6.610742 32 H 4.142101 3.702082 5.541585 6.159497 6.173597 33 H 6.613255 6.188803 8.022320 8.608756 8.478179 34 O 8.189767 8.036436 9.592504 10.287753 9.947424 35 C 9.206333 9.169640 10.579561 11.314414 10.885449 36 H 9.232963 9.262869 10.574438 11.240144 10.669415 37 H 9.272990 9.320790 10.616250 11.467467 11.109019 38 H 10.138529 10.031055 11.528445 12.232302 11.815454 39 H 7.474369 7.697948 8.748189 9.574669 9.091862 40 H 5.440391 5.909247 6.580021 7.478625 7.020901 41 H 3.185631 3.852916 4.233919 5.214291 4.946948 42 H 2.154968 3.060191 2.654190 3.256666 2.725694 11 12 13 14 15 11 C 0.000000 12 O 1.423600 0.000000 13 H 1.942218 0.971035 0.000000 14 H 1.102153 2.078634 2.327889 0.000000 15 H 2.135105 2.577539 3.457113 3.048202 0.000000 16 O 2.431451 2.818087 3.702211 2.659257 2.079924 17 H 2.462906 2.330012 3.197386 2.741438 2.373517 18 H 2.777654 4.074887 4.668384 2.579256 3.069575 19 O 3.785309 4.841807 5.646524 4.073237 2.756741 20 C 4.359257 5.163046 6.032998 4.932820 2.662026 21 H 5.411601 6.230184 7.109524 5.911931 3.739539 22 H 4.362133 5.171656 5.966515 5.070664 2.662132 23 H 4.252030 4.778058 5.710520 4.905162 2.319742 24 H 4.154454 5.101969 5.246355 4.690770 4.322901 25 H 4.650852 5.868436 5.984960 4.802263 5.168319 26 C 4.796487 5.136591 4.527153 4.892116 6.298007 27 C 5.766191 5.850725 5.173526 5.999895 7.100823 28 C 6.925779 6.923953 6.145541 7.040019 8.395736 29 C 7.237036 7.333279 6.515890 7.136153 8.934513 30 C 6.483635 6.772280 6.010054 6.223451 8.307050 31 C 5.247333 5.685927 5.026626 5.040678 7.012145 32 H 4.879129 5.521279 4.963566 4.499404 6.713871 33 H 7.066778 7.405659 6.645786 6.654136 8.988540 34 O 8.485343 8.522165 7.661380 8.316908 10.241440 35 C 9.430603 9.333858 8.455317 9.373262 11.072357 36 H 9.205463 8.948978 8.046388 9.212820 10.800841 37 H 9.712014 9.679805 8.849881 9.737257 11.225089 38 H 10.340414 10.240728 9.342411 10.213221 12.049551 39 H 7.742309 7.619206 6.834167 7.938383 9.095093 40 H 5.839166 5.827509 5.231949 6.262290 6.888593 41 H 3.982851 4.371583 4.091124 4.525682 4.826329 42 H 2.146169 2.683270 2.922925 3.055328 2.485302 16 17 18 19 20 16 O 0.000000 17 H 0.972351 0.000000 18 H 2.642346 3.465720 0.000000 19 O 2.877505 3.806187 1.978667 0.000000 20 C 3.394570 4.170862 3.283916 1.425594 0.000000 21 H 4.251053 5.059298 3.995147 2.017440 1.092199 22 H 3.978301 4.660858 3.656310 2.094137 1.095864 23 H 2.941963 3.567260 3.696196 2.091963 1.097007 24 H 5.848714 6.253372 4.559641 4.857478 5.042508 25 H 6.209457 6.757905 4.228096 4.900103 5.486324 26 C 7.219931 7.184281 6.439019 7.647726 8.155064 27 C 8.186529 8.052903 7.654983 8.717499 9.069342 28 C 9.347087 9.158206 8.826100 10.009443 10.420256 29 C 9.630977 9.466035 8.939730 10.335354 10.917502 30 C 8.817704 8.733433 7.913584 9.443908 10.166546 31 C 7.595710 7.583780 6.606753 8.082790 8.794578 32 H 7.097778 7.175958 5.876907 7.480898 8.328909 33 H 9.301951 9.235158 8.293706 9.948887 10.781634 34 O 10.847344 10.645794 10.173982 11.635845 12.253354 35 C 11.810126 11.551135 11.292898 12.649989 13.157976 36 H 11.547464 11.209211 11.275855 12.576986 13.017198 37 H 12.128027 11.918257 11.511595 12.765431 13.206567 38 H 12.694652 12.425073 12.152017 13.579663 14.138750 39 H 10.142868 9.905068 9.757479 10.846673 11.161888 40 H 8.193745 8.043102 7.831709 8.669509 8.850138 41 H 6.246162 6.288311 5.648743 6.355510 6.559042 42 H 4.052928 4.156775 3.923263 4.340226 4.457844 21 22 23 24 25 21 H 0.000000 22 H 1.782437 0.000000 23 H 1.780640 1.796089 0.000000 24 H 5.828724 4.245317 5.606362 0.000000 25 H 6.137035 4.904071 6.235032 1.783099 0.000000 26 C 9.137976 7.624412 8.388663 4.053280 4.410518 27 C 10.067934 8.455844 9.231872 4.842829 5.485103 28 C 11.424195 9.834744 10.568120 6.177007 6.654907 29 C 11.909404 10.423019 11.105788 6.771069 6.911611 30 C 11.130126 9.757371 10.412063 6.225899 6.084476 31 C 9.750977 8.382314 9.069408 4.922189 4.800225 32 H 9.244945 8.008500 8.659714 4.793048 4.352919 33 H 11.720341 10.443454 11.050016 7.011263 6.646748 34 O 13.245929 11.777488 12.430610 8.111687 8.174396 35 C 14.166236 12.620996 13.289787 8.921048 9.174605 36 H 14.053957 12.492317 13.061515 8.987847 9.417194 37 H 14.190401 12.592200 13.387226 8.734653 9.036560 38 H 15.144987 13.629027 14.273852 9.924834 10.081848 39 H 12.170125 10.529492 11.268848 6.896376 7.520998 40 H 9.843572 8.157513 8.971507 4.661378 5.625228 41 H 7.531783 5.872419 6.782599 2.450278 3.605211 42 H 5.505377 3.931292 4.529933 2.538718 3.749715 26 27 28 29 30 26 C 0.000000 27 C 1.392075 0.000000 28 C 2.432073 1.398411 0.000000 29 C 2.806994 2.414367 1.398584 0.000000 30 C 2.423107 2.781042 2.424997 1.405412 0.000000 31 C 1.403630 2.406908 2.795482 2.419283 1.385654 32 H 2.153742 3.388672 3.880751 3.404287 2.146103 33 H 3.415499 3.866358 3.397888 2.145835 1.085539 34 O 4.167643 3.695893 2.447207 1.363824 2.342807 35 C 5.055929 4.231533 2.834720 2.389087 3.649670 36 H 5.112031 4.160118 2.823138 2.717509 4.023558 37 H 5.120276 4.167862 2.829567 2.722740 4.028981 38 H 6.030357 5.291298 3.901328 3.264309 4.355084 39 H 3.405534 2.149935 1.083815 2.167776 3.416032 40 H 2.150206 1.087685 2.147615 3.395325 3.868712 41 H 2.163055 2.623655 4.020307 4.822996 4.585028 42 H 3.985428 4.707682 6.055355 6.702307 6.212554 31 32 33 34 35 31 C 0.000000 32 H 1.085287 0.000000 33 H 2.160357 2.495845 0.000000 34 O 3.624056 4.488084 2.524994 0.000000 35 C 4.806448 5.760824 3.942151 1.418876 0.000000 36 H 5.041789 6.036188 4.445184 2.089105 1.098069 37 H 5.048993 6.041700 4.448317 2.089103 1.098056 38 H 5.625035 6.500946 4.406145 2.013310 1.091468 39 H 3.879153 4.964385 4.301697 2.742962 2.550153 40 H 3.395843 4.290570 4.953972 4.586087 4.884631 41 H 3.439562 3.785100 5.554993 6.177763 6.847249 42 H 4.924035 4.858410 7.030704 8.046905 8.818109 36 37 38 39 40 36 H 0.000000 37 H 1.789688 0.000000 38 H 1.785653 1.785599 0.000000 39 H 2.345133 2.347715 3.634132 0.000000 40 H 4.680283 4.687411 5.973302 2.458788 0.000000 41 H 6.751407 6.743382 7.894398 4.680417 2.364887 42 H 8.610421 8.870241 9.832717 6.745337 4.472511 41 42 41 H 0.000000 42 H 2.341535 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 -1.308602 0.217112 0.327542 2 8 0 0.077806 0.439507 0.083469 3 6 0 0.856019 -0.665335 0.550606 4 8 0 0.472376 -1.866697 -0.093098 5 6 0 -0.898022 -2.212472 0.121364 6 6 0 -1.768195 -1.063323 -0.375793 7 1 0 -1.602348 -0.946167 -1.459525 8 8 0 -3.137982 -1.304644 -0.105646 9 6 0 -3.982784 -0.267120 -0.635548 10 6 0 -3.615260 1.077076 0.028624 11 6 0 -2.129411 1.387365 -0.180071 12 8 0 -1.861732 2.602528 0.511567 13 1 0 -0.915136 2.787912 0.399772 14 1 0 -1.939906 1.515182 -1.258260 15 1 0 -3.780478 0.990390 1.114170 16 8 0 -4.431019 2.090462 -0.526781 17 1 0 -4.047547 2.931586 -0.225239 18 1 0 -3.821915 -0.186894 -1.720363 19 8 0 -5.303284 -0.651451 -0.493636 20 6 0 -5.825758 -0.689998 0.832205 21 1 0 -6.784153 -1.208536 0.758063 22 1 0 -5.168347 -1.246663 1.509593 23 1 0 -5.998582 0.320134 1.223598 24 1 0 -1.093939 -2.395496 1.190058 25 1 0 -1.080646 -3.136708 -0.431629 26 6 0 2.303368 -0.392528 0.254372 27 6 0 3.218741 -0.194381 1.284276 28 6 0 4.564695 0.075438 1.017517 29 6 0 4.999486 0.147728 -0.309799 30 6 0 4.082110 -0.052362 -1.355538 31 6 0 2.751791 -0.318481 -1.073638 32 1 0 2.045563 -0.477650 -1.882190 33 1 0 4.443464 0.006070 -2.377499 34 8 0 6.282957 0.402965 -0.693951 35 6 0 7.256759 0.618729 0.315189 36 1 0 7.007422 1.488507 0.937340 37 1 0 7.373305 -0.263250 0.958819 38 1 0 8.194726 0.808154 -0.209824 39 1 0 5.252871 0.222368 1.841823 40 1 0 2.887540 -0.250222 2.318803 41 1 0 0.683219 -0.768956 1.637205 42 1 0 -1.477725 0.104207 1.412052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8446309 0.1073257 0.1009700 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 1895.5769644938 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-13362/513758/Gau-18774.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000682 -0.000011 -0.000028 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.13458596 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110231 0.000117903 -0.000054377 2 8 -0.000056338 -0.000038301 -0.000019743 3 6 -0.000014972 -0.000111909 0.000126872 4 8 0.000024613 0.000126770 -0.000126098 5 6 0.000081959 -0.000026299 0.000054006 6 6 -0.000025371 -0.000046726 0.000447526 7 1 0.000024984 -0.000010008 -0.000080086 8 8 -0.000038136 -0.000068269 -0.000270637 9 6 -0.000062381 -0.000047683 0.000212922 10 6 0.000160554 0.000031560 -0.000026112 11 6 -0.000085498 -0.000064126 0.000000949 12 8 -0.000015956 0.000060699 -0.000056300 13 1 0.000045300 -0.000023927 0.000060194 14 1 -0.000006452 -0.000000032 -0.000029533 15 1 -0.000026598 0.000026164 0.000020773 16 8 -0.000072311 0.000013417 -0.000047130 17 1 -0.000012122 -0.000029155 0.000012618 18 1 0.000024048 0.000003617 -0.000033621 19 8 0.000010869 0.000024834 -0.000136048 20 6 -0.000029570 0.000033599 0.000055905 21 1 0.000003215 -0.000010997 -0.000009006 22 1 0.000005215 -0.000000781 -0.000016472 23 1 0.000015576 -0.000006918 -0.000013562 24 1 -0.000026194 0.000009424 -0.000001154 25 1 -0.000005862 0.000000025 -0.000010264 26 6 -0.000059028 0.000108488 -0.000110360 27 6 0.000065341 -0.000098495 0.000016928 28 6 0.000048514 -0.000093044 0.000015388 29 6 0.000013626 0.000138659 -0.000002901 30 6 -0.000011048 -0.000026327 0.000254791 31 6 0.000032878 -0.000001619 -0.000195939 32 1 -0.000021508 -0.000001504 0.000024316 33 1 0.000000859 0.000011626 -0.000041920 34 8 -0.000076243 -0.000067967 0.000009828 35 6 0.000032160 0.000035472 0.000007639 36 1 0.000000256 0.000003820 0.000012773 37 1 -0.000009562 -0.000013196 -0.000010287 38 1 0.000016463 0.000006506 -0.000002824 39 1 -0.000021056 -0.000005141 -0.000013195 40 1 -0.000005976 -0.000001575 0.000014191 41 1 -0.000020063 0.000036034 -0.000021832 42 1 -0.000014413 0.000005382 -0.000018217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447526 RMS 0.000076456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235791 RMS 0.000033308 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 2 3 4 5 6 7 DE= -5.89D-06 DEPred=-4.63D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 1.4270D+00 9.5517D-02 Trust test= 1.27D+00 RLast= 3.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00397 0.00571 0.00643 0.00749 0.01011 Eigenvalues --- 0.01237 0.01465 0.01503 0.01530 0.01604 Eigenvalues --- 0.01903 0.01927 0.02230 0.02650 0.02755 Eigenvalues --- 0.02790 0.02814 0.02825 0.02838 0.02844 Eigenvalues --- 0.02850 0.02855 0.03166 0.03973 0.04407 Eigenvalues --- 0.04858 0.04960 0.05047 0.05356 0.05570 Eigenvalues --- 0.05792 0.05999 0.06343 0.06467 0.06838 Eigenvalues --- 0.06915 0.07008 0.07139 0.07260 0.09190 Eigenvalues --- 0.09932 0.10045 0.10055 0.10664 0.10696 Eigenvalues --- 0.11067 0.11333 0.11656 0.12448 0.14238 Eigenvalues --- 0.15188 0.15657 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16025 0.16094 0.16138 0.17040 0.18117 Eigenvalues --- 0.18903 0.19914 0.20661 0.20878 0.21994 Eigenvalues --- 0.22919 0.23363 0.23827 0.24928 0.25000 Eigenvalues --- 0.25117 0.27457 0.27683 0.27833 0.28647 Eigenvalues --- 0.28731 0.30756 0.31310 0.31402 0.31660 Eigenvalues --- 0.31729 0.31824 0.31846 0.31882 0.31956 Eigenvalues --- 0.31991 0.32042 0.32059 0.32101 0.32135 Eigenvalues --- 0.32637 0.33282 0.33310 0.33422 0.33602 Eigenvalues --- 0.36568 0.36767 0.39283 0.40068 0.40492 Eigenvalues --- 0.42195 0.42847 0.43192 0.44092 0.44280 Eigenvalues --- 0.45767 0.49942 0.50294 0.50385 0.55092 Eigenvalues --- 0.56222 0.56554 0.59115 0.59356 0.64694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.23705222D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41022 -0.35599 -0.06831 -0.00980 0.02388 Iteration 1 RMS(Cart)= 0.00250617 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69321 0.00001 -0.00024 0.00017 -0.00008 2.69314 R2 2.89407 -0.00009 -0.00001 -0.00024 -0.00025 2.89382 R3 2.86647 0.00005 0.00028 0.00002 0.00030 2.86677 R4 2.08514 -0.00000 -0.00020 0.00016 -0.00005 2.08509 R5 2.70205 0.00004 0.00013 0.00012 0.00024 2.70230 R6 2.67569 0.00012 -0.00040 0.00047 0.00008 2.67576 R7 2.83899 -0.00002 -0.00017 0.00009 -0.00008 2.83891 R8 2.08838 -0.00003 -0.00007 -0.00003 -0.00009 2.08828 R9 2.70141 -0.00007 -0.00006 -0.00011 -0.00018 2.70124 R10 2.88139 0.00000 0.00024 -0.00016 0.00009 2.88148 R11 2.08212 -0.00002 -0.00010 0.00002 -0.00008 2.08204 R12 2.06436 -0.00000 -0.00018 0.00015 -0.00002 2.06434 R13 2.08359 -0.00005 -0.00022 0.00004 -0.00018 2.08341 R14 2.67750 0.00024 0.00008 0.00048 0.00056 2.67806 R15 2.71946 -0.00000 0.00028 -0.00011 0.00017 2.71963 R16 2.91720 -0.00006 -0.00029 0.00000 -0.00028 2.91692 R17 2.07796 -0.00002 -0.00039 0.00024 -0.00016 2.07780 R18 2.61273 0.00012 0.00026 0.00012 0.00038 2.61311 R19 2.89540 0.00001 -0.00002 -0.00001 -0.00003 2.89537 R20 2.08146 -0.00004 -0.00019 0.00001 -0.00018 2.08129 R21 2.67307 0.00009 0.00021 0.00004 0.00025 2.67332 R22 2.69021 -0.00005 -0.00004 -0.00011 -0.00014 2.69007 R23 2.08277 -0.00001 -0.00017 0.00013 -0.00004 2.08273 R24 1.83499 0.00006 -0.00006 0.00013 0.00007 1.83506 R25 1.83748 0.00003 -0.00009 0.00009 0.00000 1.83748 R26 2.69398 -0.00002 -0.00006 0.00004 -0.00003 2.69395 R27 2.06396 0.00000 -0.00005 0.00008 0.00002 2.06398 R28 2.07088 -0.00000 -0.00010 0.00010 -0.00001 2.07088 R29 2.07304 -0.00000 -0.00011 0.00007 -0.00004 2.07300 R30 2.63064 0.00015 -0.00030 0.00037 0.00006 2.63071 R31 2.65248 -0.00000 -0.00009 0.00006 -0.00003 2.65245 R32 2.64261 0.00005 -0.00011 0.00015 0.00004 2.64266 R33 2.05543 -0.00001 -0.00016 0.00011 -0.00005 2.05538 R34 2.64294 0.00010 -0.00034 0.00032 -0.00002 2.64292 R35 2.04811 -0.00001 -0.00011 0.00007 -0.00004 2.04808 R36 2.65584 -0.00002 -0.00015 0.00007 -0.00008 2.65576 R37 2.57725 0.00002 -0.00003 0.00008 0.00004 2.57730 R38 2.61851 0.00018 -0.00026 0.00040 0.00015 2.61865 R39 2.05137 -0.00001 -0.00011 0.00006 -0.00005 2.05132 R40 2.05090 -0.00001 -0.00015 0.00011 -0.00004 2.05086 R41 2.68129 -0.00001 -0.00005 0.00003 -0.00003 2.68126 R42 2.07505 -0.00001 -0.00012 0.00010 -0.00002 2.07503 R43 2.07503 -0.00001 -0.00021 0.00014 -0.00007 2.07496 R44 2.06258 -0.00000 -0.00006 0.00006 -0.00000 2.06257 A1 1.92170 0.00001 0.00008 0.00021 0.00028 1.92199 A2 1.92698 -0.00002 0.00007 -0.00010 -0.00002 1.92695 A3 1.91070 0.00001 0.00028 -0.00021 0.00007 1.91077 A4 1.90599 0.00003 0.00014 0.00015 0.00029 1.90628 A5 1.89636 -0.00001 -0.00007 -0.00013 -0.00020 1.89615 A6 1.90172 -0.00002 -0.00051 0.00008 -0.00043 1.90129 A7 1.93149 -0.00002 -0.00037 0.00012 -0.00025 1.93124 A8 1.93865 -0.00001 -0.00016 0.00009 -0.00007 1.93859 A9 1.89611 0.00003 0.00002 0.00029 0.00031 1.89642 A10 1.88449 -0.00001 -0.00013 -0.00020 -0.00033 1.88416 A11 1.90230 0.00002 0.00030 0.00003 0.00033 1.90263 A12 1.90189 -0.00003 0.00010 -0.00036 -0.00026 1.90163 A13 1.94072 0.00000 -0.00014 0.00014 0.00000 1.94072 A14 1.97879 -0.00001 -0.00029 0.00007 -0.00022 1.97857 A15 1.89218 -0.00002 -0.00011 -0.00023 -0.00034 1.89184 A16 1.93494 0.00002 0.00010 0.00001 0.00010 1.93505 A17 1.86394 0.00001 0.00037 -0.00010 0.00026 1.86420 A18 1.91768 -0.00001 0.00012 -0.00011 0.00001 1.91769 A19 1.95754 -0.00000 -0.00041 0.00029 -0.00012 1.95741 A20 1.89730 0.00001 -0.00006 0.00015 0.00009 1.89739 A21 1.88505 0.00004 0.00011 0.00007 0.00018 1.88523 A22 1.89380 0.00003 -0.00015 0.00056 0.00041 1.89422 A23 1.92300 -0.00006 -0.00011 -0.00040 -0.00051 1.92249 A24 1.89095 -0.00001 0.00008 0.00013 0.00021 1.89116 A25 1.94035 0.00002 0.00022 -0.00011 0.00012 1.94047 A26 1.92935 -0.00002 -0.00015 -0.00023 -0.00037 1.92897 A27 1.95469 0.00000 -0.00054 0.00008 -0.00046 1.95423 A28 1.90667 -0.00001 -0.00021 -0.00013 -0.00034 1.90633 A29 1.90709 0.00001 -0.00048 0.00042 -0.00006 1.90702 A30 1.89914 -0.00001 0.00011 -0.00012 -0.00002 1.89912 A31 1.90297 0.00003 0.00038 0.00004 0.00043 1.90339 A32 2.01006 0.00000 0.00005 0.00009 0.00015 2.01021 A33 1.83513 -0.00003 0.00012 -0.00027 -0.00015 1.83498 A34 1.92689 0.00001 -0.00031 -0.00003 -0.00034 1.92655 A35 1.89630 -0.00001 0.00009 0.00001 0.00009 1.89639 A36 1.89398 0.00002 -0.00018 0.00041 0.00023 1.89421 A37 1.87092 0.00000 -0.00013 0.00010 -0.00004 1.87088 A38 1.93981 -0.00002 0.00036 -0.00021 0.00015 1.93996 A39 1.93569 -0.00000 0.00018 -0.00029 -0.00010 1.93558 A40 1.89963 0.00001 -0.00015 -0.00003 -0.00018 1.89945 A41 1.97600 -0.00002 -0.00002 -0.00015 -0.00017 1.97583 A42 1.90054 0.00000 -0.00013 0.00022 0.00009 1.90063 A43 1.86401 0.00000 0.00022 0.00008 0.00030 1.86432 A44 1.90019 -0.00000 -0.00005 -0.00003 -0.00008 1.90011 A45 1.92192 0.00001 0.00014 -0.00010 0.00003 1.92195 A46 1.86536 -0.00002 -0.00011 -0.00008 -0.00019 1.86517 A47 1.84473 -0.00001 0.00026 -0.00020 0.00006 1.84480 A48 2.04094 0.00000 -0.00070 0.00058 -0.00012 2.04081 A49 1.84554 0.00001 0.00019 -0.00010 0.00010 1.84564 A50 1.94846 0.00001 0.00011 -0.00003 0.00008 1.94855 A51 1.94406 0.00003 -0.00012 0.00023 0.00011 1.94417 A52 1.90414 -0.00002 -0.00025 0.00002 -0.00023 1.90391 A53 1.89985 -0.00002 0.00002 -0.00011 -0.00010 1.89975 A54 1.91953 -0.00001 0.00004 -0.00002 0.00002 1.91956 A55 2.11001 -0.00000 0.00013 -0.00006 0.00006 2.11007 A56 2.09893 0.00003 -0.00010 0.00013 0.00004 2.09896 A57 2.07418 -0.00002 -0.00002 -0.00007 -0.00010 2.07409 A58 2.11674 0.00001 -0.00005 0.00008 0.00003 2.11677 A59 2.08995 0.00001 0.00019 -0.00006 0.00013 2.09007 A60 2.07650 -0.00002 -0.00014 -0.00002 -0.00015 2.07634 A61 2.08315 -0.00000 0.00014 -0.00008 0.00005 2.08320 A62 2.08543 -0.00001 -0.00031 0.00012 -0.00019 2.08524 A63 2.11461 0.00001 0.00017 -0.00004 0.00013 2.11474 A64 2.08964 0.00001 -0.00012 0.00007 -0.00005 2.08960 A65 2.17676 -0.00001 0.00014 -0.00011 0.00003 2.17679 A66 2.01678 0.00000 -0.00002 0.00004 0.00002 2.01679 A67 2.09745 -0.00001 0.00007 -0.00005 0.00002 2.09747 A68 2.06639 0.00004 0.00009 0.00017 0.00025 2.06664 A69 2.11935 -0.00004 -0.00016 -0.00012 -0.00027 2.11907 A70 2.10520 0.00001 -0.00001 0.00005 0.00005 2.10525 A71 2.08202 0.00002 0.00005 0.00008 0.00013 2.08215 A72 2.09595 -0.00003 -0.00004 -0.00013 -0.00017 2.09578 A73 2.06464 0.00003 -0.00018 0.00025 0.00007 2.06470 A74 1.94720 0.00001 0.00000 0.00003 0.00003 1.94723 A75 1.94721 0.00000 0.00008 -0.00007 0.00001 1.94722 A76 1.84843 -0.00000 0.00012 -0.00005 0.00006 1.84849 A77 1.90522 -0.00001 0.00008 -0.00009 -0.00000 1.90521 A78 1.90731 0.00000 -0.00014 0.00008 -0.00006 1.90725 A79 1.90724 -0.00000 -0.00015 0.00011 -0.00004 1.90721 D1 -1.02782 0.00001 -0.00016 0.00062 0.00046 -1.02736 D2 -3.13374 -0.00002 -0.00043 0.00037 -0.00006 -3.13381 D3 1.05588 0.00002 -0.00003 0.00046 0.00043 1.05631 D4 0.99273 0.00002 -0.00037 0.00012 -0.00025 0.99248 D5 -1.05355 -0.00001 -0.00044 -0.00037 -0.00082 -1.05436 D6 3.11518 0.00003 -0.00010 -0.00021 -0.00030 3.11487 D7 3.11123 0.00002 -0.00014 0.00022 0.00008 3.11131 D8 1.06495 -0.00001 -0.00021 -0.00027 -0.00048 1.06446 D9 -1.04952 0.00003 0.00014 -0.00011 0.00003 -1.04949 D10 -1.09968 0.00001 -0.00071 0.00032 -0.00038 -1.10006 D11 3.13723 -0.00002 -0.00078 -0.00017 -0.00095 3.13628 D12 1.02277 0.00002 -0.00044 -0.00000 -0.00044 1.02233 D13 3.08694 0.00002 0.00005 0.00047 0.00052 3.08746 D14 -1.12631 0.00002 0.00021 0.00046 0.00067 -1.12564 D15 1.01774 0.00002 0.00028 0.00039 0.00067 1.01841 D16 0.97165 0.00001 -0.00019 0.00018 -0.00000 0.97165 D17 3.04158 0.00001 -0.00002 0.00018 0.00015 3.04173 D18 -1.09755 0.00000 0.00004 0.00011 0.00015 -1.09740 D19 -1.09729 0.00001 0.00011 0.00021 0.00032 -1.09697 D20 0.97264 0.00001 0.00028 0.00020 0.00048 0.97312 D21 3.11670 0.00001 0.00034 0.00013 0.00047 3.11717 D22 1.03591 -0.00003 0.00101 -0.00092 0.00009 1.03600 D23 3.12811 0.00000 0.00130 -0.00063 0.00067 3.12877 D24 -1.04845 0.00001 0.00106 -0.00041 0.00066 -1.04780 D25 -1.04684 -0.00000 -0.00116 0.00024 -0.00092 -1.04776 D26 -3.13536 -0.00004 -0.00128 -0.00020 -0.00148 -3.13684 D27 1.02708 -0.00004 -0.00135 -0.00017 -0.00153 1.02556 D28 1.98265 0.00000 0.00133 0.00062 0.00195 1.98460 D29 -1.14636 -0.00000 0.00102 0.00052 0.00155 -1.14481 D30 -2.18584 0.00002 0.00133 0.00093 0.00226 -2.18358 D31 0.96833 0.00001 0.00103 0.00084 0.00186 0.97019 D32 -0.08889 0.00000 0.00156 0.00060 0.00216 -0.08673 D33 3.06529 -0.00000 0.00125 0.00050 0.00176 3.06704 D34 1.01174 -0.00000 0.00033 0.00035 0.00068 1.01242 D35 -1.09465 0.00002 0.00019 0.00063 0.00081 -1.09383 D36 3.12439 -0.00001 -0.00001 0.00050 0.00049 3.12489 D37 -0.95844 -0.00004 0.00040 -0.00052 -0.00013 -0.95857 D38 1.08968 0.00002 0.00032 0.00025 0.00057 1.09025 D39 -3.07011 0.00000 0.00033 -0.00002 0.00031 -3.06980 D40 1.15862 -0.00003 0.00053 -0.00073 -0.00020 1.15842 D41 -3.07645 0.00002 0.00045 0.00004 0.00049 -3.07596 D42 -0.95305 0.00001 0.00046 -0.00022 0.00023 -0.95282 D43 -3.01222 -0.00004 0.00026 -0.00042 -0.00016 -3.01238 D44 -0.96410 0.00002 0.00018 0.00035 0.00053 -0.96357 D45 1.15929 0.00000 0.00019 0.00009 0.00028 1.15957 D46 1.11036 0.00001 0.00039 0.00025 0.00064 1.11101 D47 -3.08358 0.00003 0.00060 0.00001 0.00061 -3.08297 D48 -0.98273 0.00002 0.00075 -0.00005 0.00070 -0.98203 D49 -1.07054 -0.00003 -0.00122 -0.00029 -0.00151 -1.07205 D50 1.00996 0.00001 -0.00116 -0.00007 -0.00123 1.00873 D51 3.00484 -0.00002 -0.00122 -0.00024 -0.00146 3.00338 D52 0.98661 0.00003 0.00127 0.00005 0.00133 0.98794 D53 -1.06043 0.00002 0.00156 -0.00005 0.00151 -1.05892 D54 3.11651 0.00002 0.00140 0.00004 0.00144 3.11796 D55 -1.09645 -0.00000 0.00175 -0.00040 0.00135 -1.09510 D56 3.13970 -0.00000 0.00204 -0.00051 0.00153 3.14123 D57 1.03345 -0.00000 0.00187 -0.00041 0.00147 1.03492 D58 3.12954 0.00001 0.00129 -0.00014 0.00115 3.13068 D59 1.08250 0.00000 0.00157 -0.00025 0.00133 1.08382 D60 -1.02375 0.00000 0.00141 -0.00015 0.00126 -1.02249 D61 1.21635 -0.00002 0.00073 -0.00124 -0.00051 1.21584 D62 -0.93059 0.00000 0.00089 -0.00104 -0.00016 -0.93075 D63 -3.02550 -0.00002 0.00029 -0.00096 -0.00067 -3.02617 D64 -0.95612 0.00001 -0.00040 0.00004 -0.00037 -0.95649 D65 -3.09511 0.00003 -0.00043 0.00018 -0.00024 -3.09536 D66 1.11330 0.00002 -0.00068 0.00028 -0.00041 1.11289 D67 1.10653 0.00000 -0.00055 0.00009 -0.00046 1.10607 D68 -1.03246 0.00002 -0.00057 0.00024 -0.00034 -1.03280 D69 -3.10724 0.00001 -0.00083 0.00033 -0.00050 -3.10774 D70 -3.05879 -0.00001 -0.00020 -0.00032 -0.00052 -3.05931 D71 1.08541 0.00000 -0.00022 -0.00018 -0.00040 1.08501 D72 -0.98937 -0.00001 -0.00048 -0.00009 -0.00057 -0.98993 D73 -2.94139 -0.00001 0.00326 -0.00135 0.00190 -2.93949 D74 -0.81939 0.00001 0.00297 -0.00125 0.00173 -0.81767 D75 1.26011 -0.00001 0.00316 -0.00145 0.00171 1.26182 D76 1.02551 -0.00003 -0.00401 -0.00027 -0.00428 1.02123 D77 3.11594 -0.00003 -0.00406 -0.00034 -0.00440 3.11155 D78 -1.10665 -0.00003 -0.00393 -0.00038 -0.00430 -1.11095 D79 -2.93707 -0.00000 -0.00007 -0.00035 -0.00042 -2.93750 D80 -0.86841 -0.00001 -0.00019 -0.00041 -0.00060 -0.86901 D81 1.28495 -0.00000 -0.00014 -0.00028 -0.00043 1.28452 D82 -3.12850 -0.00001 -0.00015 -0.00030 -0.00045 -3.12895 D83 0.01430 -0.00001 -0.00035 -0.00027 -0.00062 0.01368 D84 0.00069 -0.00000 0.00014 -0.00020 -0.00005 0.00063 D85 -3.13970 -0.00001 -0.00005 -0.00017 -0.00022 -3.13992 D86 3.12886 0.00001 0.00021 0.00029 0.00050 3.12936 D87 -0.01866 0.00001 0.00034 0.00034 0.00068 -0.01798 D88 -0.00041 0.00000 -0.00009 0.00019 0.00010 -0.00030 D89 3.13526 0.00001 0.00005 0.00024 0.00029 3.13554 D90 0.00011 -0.00000 -0.00014 -0.00002 -0.00016 -0.00006 D91 -3.13885 -0.00001 -0.00022 -0.00024 -0.00046 -3.13931 D92 3.14051 -0.00000 0.00005 -0.00005 0.00000 3.14051 D93 0.00155 -0.00001 -0.00003 -0.00026 -0.00029 0.00126 D94 -0.00119 0.00001 0.00008 0.00025 0.00033 -0.00085 D95 -3.14115 0.00000 -0.00006 -0.00000 -0.00007 -3.14122 D96 3.13773 0.00001 0.00016 0.00047 0.00063 3.13836 D97 -0.00224 0.00001 0.00002 0.00021 0.00023 -0.00201 D98 0.00147 -0.00001 -0.00003 -0.00026 -0.00029 0.00118 D99 -3.13887 -0.00000 0.00004 -0.00017 -0.00013 -3.13900 D100 3.14158 -0.00000 0.00010 -0.00002 0.00008 -3.14152 D101 0.00124 0.00000 0.00017 0.00007 0.00023 0.00147 D102 -0.00526 0.00004 0.00336 0.00082 0.00418 -0.00108 D103 3.13789 0.00003 0.00322 0.00057 0.00380 -3.14150 D104 -0.00067 0.00000 0.00004 0.00003 0.00007 -0.00060 D105 -3.13629 -0.00000 -0.00010 -0.00001 -0.00012 -3.13640 D106 3.13964 -0.00000 -0.00003 -0.00006 -0.00009 3.13954 D107 0.00402 -0.00001 -0.00017 -0.00011 -0.00028 0.00374 D108 -1.06146 -0.00003 -0.00357 -0.00063 -0.00421 -1.06567 D109 1.07470 -0.00003 -0.00341 -0.00077 -0.00418 1.07052 D110 -3.13501 -0.00003 -0.00348 -0.00071 -0.00419 -3.13920 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014243 0.001800 NO RMS Displacement 0.002505 0.001200 NO Predicted change in Energy=-1.117654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025772 -0.042376 -0.007892 2 8 0 -0.026298 -0.135625 1.414200 3 6 0 1.310411 -0.111930 1.921673 4 8 0 1.975534 1.081115 1.548609 5 6 0 2.073420 1.256789 0.133394 6 6 0 0.664965 1.250578 -0.450790 7 1 0 0.110793 2.105757 -0.030010 8 8 0 0.697086 1.327010 -1.865533 9 6 0 -0.624341 1.400435 -2.430898 10 6 0 -1.407336 0.122800 -2.060538 11 6 0 -1.446547 -0.056968 -0.539461 12 8 0 -2.127428 -1.281309 -0.286852 13 1 0 -2.128442 -1.409736 0.675690 14 1 0 -2.002513 0.784650 -0.095304 15 1 0 -0.877940 -0.748217 -2.477776 16 8 0 -2.712650 0.224269 -2.596371 17 1 0 -3.221137 -0.497495 -2.188977 18 1 0 -1.147670 2.274669 -2.017620 19 8 0 -0.516077 1.651870 -3.786328 20 6 0 0.001705 0.600967 -4.598598 21 1 0 0.207276 1.052301 -5.571717 22 1 0 0.932947 0.194355 -4.188276 23 1 0 -0.733065 -0.203077 -4.728979 24 1 0 2.671272 0.450977 -0.321730 25 1 0 2.583875 2.208271 -0.032301 26 6 0 1.256877 -0.194184 3.420753 27 6 0 1.752592 -1.307414 4.093771 28 6 0 1.693286 -1.399002 5.487941 29 6 0 1.124969 -0.351810 6.220339 30 6 0 0.623151 0.776156 5.548825 31 6 0 0.689478 0.850695 4.166691 32 1 0 0.305851 1.724613 3.650066 33 1 0 0.188843 1.577436 6.138455 34 8 0 1.011368 -0.326363 7.579209 35 6 0 1.499656 -1.436319 8.315919 36 1 0 0.975974 -2.362606 8.044853 37 1 0 2.578678 -1.575821 8.167932 38 1 0 1.306591 -1.207138 9.365444 39 1 0 2.090039 -2.278284 5.981968 40 1 0 2.196823 -2.125037 3.530609 41 1 0 1.852735 -0.974249 1.493335 42 1 0 0.524256 -0.899429 -0.432613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425146 0.000000 3 C 2.348073 1.429994 0.000000 4 O 2.773113 2.346455 1.415953 0.000000 5 C 2.472731 2.826322 2.377713 1.429433 0.000000 6 C 1.531342 2.424374 2.810980 2.396645 1.524812 7 H 2.152584 2.669894 3.188462 2.649376 2.144610 8 O 2.418382 3.663227 4.097517 3.653937 2.427948 9 C 2.882871 4.183529 4.997538 4.764220 3.724800 10 C 2.479790 3.748047 4.826930 5.038663 4.267895 11 C 1.517029 2.416626 3.696081 4.167242 3.816917 12 O 2.455550 2.936139 4.250149 5.077820 4.926019 13 H 2.599649 2.566664 3.881041 4.879440 5.006004 14 H 2.144555 2.651591 3.980894 4.314534 4.109555 15 H 2.706423 4.030886 4.954684 5.263131 4.421400 16 O 3.740405 4.840526 6.058941 6.316179 5.605727 17 H 3.895461 4.829165 6.130337 6.592947 6.041792 18 H 3.265939 4.341012 5.220733 4.888452 4.004792 19 O 4.169825 5.520916 6.247265 5.915694 4.714424 20 C 4.635647 6.057812 6.688413 6.474156 5.207096 21 H 5.675277 7.090046 7.663109 7.336662 6.006046 22 H 4.295438 5.693573 6.129255 5.897896 4.594156 23 H 4.776479 6.184070 6.958109 6.956563 5.800882 24 H 2.759699 3.261049 2.683592 2.092676 1.101770 25 H 3.446196 3.794630 3.289842 2.034659 1.092400 26 C 3.663856 2.382482 1.502288 2.376505 3.684941 27 C 4.646132 3.423104 2.518475 3.497517 4.728917 28 C 5.916061 4.598746 3.810697 4.663580 5.989065 29 C 6.341200 4.946830 4.309346 4.960020 6.366950 30 C 5.654043 4.283487 3.797006 4.233635 5.626827 31 C 4.328545 3.010211 2.520379 2.925985 4.283421 32 H 4.075890 2.927440 2.714659 2.760082 3.963602 33 H 6.359830 5.029856 4.679008 4.950281 6.302000 34 O 7.662924 6.254635 5.669490 6.267275 7.685993 35 C 8.576470 7.187077 6.532702 7.236050 8.633409 36 H 8.440004 7.066085 6.532283 7.420210 8.769013 37 H 8.716577 7.380580 6.539666 7.158109 8.534212 38 H 9.538936 8.133081 7.523909 8.172300 9.585912 39 H 6.734565 5.471232 4.667645 5.563573 6.833948 40 H 4.668875 3.657761 2.725252 3.775805 4.795106 41 H 2.578927 2.059204 1.105072 2.059771 2.622150 42 H 1.103385 2.072974 2.604008 3.154996 2.714690 6 7 8 9 10 6 C 0.000000 7 H 1.102495 0.000000 8 O 1.417170 2.078300 0.000000 9 C 2.367614 2.608096 1.439166 0.000000 10 C 2.856152 3.218676 2.432435 1.543567 0.000000 11 C 2.485160 2.713343 2.875591 2.525387 1.532165 12 O 3.772901 4.067901 4.156133 3.748060 2.374030 13 H 4.018625 4.227396 4.683076 4.450873 3.218013 14 H 2.731099 2.493120 3.273484 2.780926 2.157412 15 H 3.237963 3.887714 2.676212 2.164073 1.101371 16 O 4.130994 4.254178 3.657385 2.402453 1.414658 17 H 4.602047 4.747611 4.334271 3.225525 1.921233 18 H 2.605641 2.358570 2.079498 1.099525 2.167905 19 O 3.561138 3.835218 2.294940 1.382798 2.471993 20 C 4.250437 4.811266 2.912102 2.393743 2.942071 21 H 5.145161 5.641772 3.748490 3.267649 3.974835 22 H 3.893099 4.649792 2.594932 2.639726 3.163749 23 H 4.729746 5.303123 3.547650 2.804327 2.771536 24 H 2.163627 3.062589 2.654839 4.026304 4.445919 25 H 2.185068 2.475207 2.774406 4.086382 4.938896 26 C 4.174511 4.302442 5.529214 6.350087 6.102710 27 C 5.327222 5.599180 6.600575 7.453427 7.064431 28 C 6.583787 6.725728 7.905513 8.712994 8.301162 29 C 6.876280 6.792280 8.269392 8.998575 8.672414 30 C 6.018489 5.757930 7.435161 8.100737 7.902669 31 C 4.634829 4.418412 6.051005 6.749557 6.610964 32 H 4.143754 3.704900 5.543734 6.160233 6.173477 33 H 6.614505 6.191541 8.024017 8.609669 8.478635 34 O 8.190703 8.039058 9.593516 10.288810 9.948698 35 C 9.207134 9.172229 10.580268 11.316034 10.888174 36 H 9.237304 9.269209 10.578601 11.245570 10.675971 37 H 9.270016 9.319374 10.613069 11.465279 11.108341 38 H 10.139551 10.033931 11.529451 12.234444 11.818934 39 H 7.474228 7.699424 8.747670 9.574819 9.092786 40 H 5.439936 5.910089 6.579072 7.478468 7.021657 41 H 3.184380 3.852452 4.232412 5.212930 4.945867 42 H 2.154682 3.060095 2.653330 3.256040 2.725095 11 12 13 14 15 11 C 0.000000 12 O 1.423524 0.000000 13 H 1.942049 0.971072 0.000000 14 H 1.102132 2.078577 2.329296 0.000000 15 H 2.134995 2.577898 3.456257 3.048035 0.000000 16 O 2.431664 2.818355 3.703735 2.659634 2.079894 17 H 2.462547 2.329945 3.198826 2.740877 2.374203 18 H 2.776836 4.074367 4.668048 2.578025 3.069583 19 O 3.785241 4.842140 5.646482 4.072495 2.757475 20 C 4.359691 5.164041 6.033122 4.932573 2.663072 21 H 5.411950 6.231081 7.109662 5.911506 3.740591 22 H 4.363371 5.173450 5.966856 5.071271 2.663374 23 H 4.252348 4.779050 5.710827 4.904900 2.320793 24 H 4.154737 5.101916 5.243505 4.691148 4.322442 25 H 4.651109 5.868418 5.983072 4.802668 5.167719 26 C 4.796939 5.136311 4.524745 4.893301 6.297384 27 C 5.767577 5.851931 5.172637 6.002158 7.100538 28 C 6.927422 6.925312 6.145200 7.042720 8.395676 29 C 7.238406 7.333866 6.515138 7.138630 8.934540 30 C 6.484210 6.771556 6.008064 6.224981 8.306824 31 C 5.247316 5.684580 5.023675 5.041407 7.011581 32 H 4.878223 5.518671 4.959519 4.498874 6.713173 33 H 7.066848 7.404195 6.643403 6.655096 8.988110 34 O 8.486855 8.522844 7.660984 8.319614 10.241601 35 C 9.434006 9.337421 8.457949 9.377984 11.073857 36 H 9.212764 8.956429 8.052945 9.221647 10.805970 37 H 9.712262 9.680782 8.849760 9.738594 11.223379 38 H 10.344554 10.245233 9.346246 10.218764 12.051749 39 H 7.744076 7.620964 6.834219 7.941271 9.094904 40 H 5.840935 5.829582 5.231647 6.264819 6.888432 41 H 3.982327 4.370932 4.087537 4.525532 4.824666 42 H 2.145977 2.683003 2.919855 3.055235 2.484293 16 17 18 19 20 16 O 0.000000 17 H 0.972353 0.000000 18 H 2.643531 3.466053 0.000000 19 O 2.877322 3.806396 1.978665 0.000000 20 C 3.393897 4.171283 3.283867 1.425580 0.000000 21 H 4.250211 5.059526 3.995205 2.017507 1.092210 22 H 3.978120 4.661788 3.656285 2.094178 1.095860 23 H 2.940986 3.567743 3.696294 2.092010 1.096984 24 H 5.849103 6.253535 4.559190 4.858474 5.043876 25 H 6.209983 6.758001 4.227331 4.900204 5.486537 26 C 7.220667 7.184266 6.438399 7.648091 8.155839 27 C 8.187945 8.053998 7.654538 8.717808 9.069995 28 C 9.348978 9.159659 8.826117 10.010053 10.421113 29 C 9.632942 9.467126 8.940205 10.336399 10.918741 30 C 8.819091 8.733518 7.914067 9.445094 10.167944 31 C 7.596439 7.583208 6.606703 8.083672 8.795777 32 H 7.097912 7.174387 5.876900 7.482032 8.330398 33 H 9.303059 9.234686 8.294213 9.950064 10.782987 34 O 10.849605 10.647105 10.174770 11.637092 12.254727 35 C 11.814362 11.555091 11.294326 12.651659 13.159755 36 H 11.555670 11.217204 11.281292 12.582491 13.022627 37 H 12.128837 11.919153 11.509015 12.763221 13.204676 38 H 12.699930 12.430147 12.154033 13.581794 14.140949 39 H 10.144777 9.906773 9.757334 10.847007 11.162419 40 H 8.195245 8.044678 7.831085 8.669626 8.850629 41 H 6.245389 6.287360 5.646655 6.354732 6.558907 42 H 4.052420 4.156241 3.922051 4.340371 4.458663 21 22 23 24 25 21 H 0.000000 22 H 1.782296 0.000000 23 H 1.780568 1.796082 0.000000 24 H 5.830543 4.247094 5.607240 0.000000 25 H 6.137558 4.904441 6.235020 1.783112 0.000000 26 C 9.138922 7.625825 8.389164 4.052520 4.410928 27 C 10.068660 8.456916 9.232496 4.840719 5.484117 28 C 11.425110 9.835958 10.568958 6.175043 6.654219 29 C 11.910763 10.424703 11.106844 6.770095 6.912158 30 C 11.131741 9.759386 10.413044 6.226071 6.086408 31 C 9.752423 8.384243 9.070117 4.922723 4.802425 32 H 9.246783 8.010901 8.660469 4.795052 4.356965 33 H 11.721955 10.445476 11.050849 7.011801 6.649237 34 O 13.247419 11.779261 12.431803 8.110756 8.175098 35 C 14.167918 12.622803 13.291926 8.918719 9.173404 36 H 14.059284 12.497574 13.067332 8.988325 9.419059 37 H 14.188323 12.590386 13.385902 8.728736 9.031234 38 H 15.147024 13.631108 14.276592 9.922350 10.080381 39 H 12.170671 10.530274 11.269463 6.893715 7.519607 40 H 9.844090 8.158317 8.972122 4.658483 5.623317 41 H 7.531892 5.873019 6.782202 2.448619 3.604243 42 H 5.506371 3.932988 4.530400 2.538812 3.749677 26 27 28 29 30 26 C 0.000000 27 C 1.392110 0.000000 28 C 2.432141 1.398433 0.000000 29 C 2.807121 2.414411 1.398572 0.000000 30 C 2.423192 2.781022 2.424914 1.405368 0.000000 31 C 1.403616 2.406857 2.795437 2.419326 1.385731 32 H 2.153791 3.388676 3.880687 3.404231 2.146051 33 H 3.415441 3.866316 3.397896 2.145932 1.085511 34 O 4.167793 3.695964 2.447237 1.363847 2.342801 35 C 5.056134 4.231681 2.834845 2.389143 3.649673 36 H 5.115004 4.162645 2.825043 2.719256 4.025726 37 H 5.117791 4.165723 2.827991 2.721138 4.026860 38 H 6.030580 5.291456 3.901458 3.264392 4.355126 39 H 3.405504 2.149825 1.083796 2.167829 3.415989 40 H 2.150293 1.087658 2.147516 3.395270 3.868665 41 H 2.162981 2.623604 4.020288 4.823033 4.585063 42 H 3.985289 4.707803 6.055507 6.702426 6.212485 31 32 33 34 35 31 C 0.000000 32 H 1.085267 0.000000 33 H 2.160241 2.495482 0.000000 34 O 3.624135 4.488030 2.525226 0.000000 35 C 4.806549 5.760803 3.942372 1.418862 0.000000 36 H 5.044554 6.038922 4.447230 2.089106 1.098057 37 H 5.046482 6.039017 4.446697 2.089067 1.098021 38 H 5.625169 6.500937 4.406435 2.013345 1.091467 39 H 3.879086 4.964301 4.301815 2.743120 2.550448 40 H 3.395831 4.290670 4.953903 4.586032 4.884626 41 H 3.439538 3.785261 5.554887 6.177824 6.847323 42 H 4.923802 4.858143 7.030383 8.047047 8.819097 36 37 38 39 40 36 H 0.000000 37 H 1.789648 0.000000 38 H 1.785602 1.785544 0.000000 39 H 2.346006 2.347479 3.634426 0.000000 40 H 4.682447 4.685319 5.973303 2.458465 0.000000 41 H 6.754157 6.740855 7.894467 4.680240 2.364993 42 H 8.614660 8.868344 9.834055 6.745352 4.472887 41 42 41 H 0.000000 42 H 2.340882 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 -1.308790 0.217200 0.326747 2 8 0 0.077372 0.440474 0.082317 3 6 0 0.856115 -0.664490 0.548680 4 8 0 0.472696 -1.865574 -0.095764 5 6 0 -0.897196 -2.212242 0.119866 6 6 0 -1.768155 -1.063249 -0.376418 7 1 0 -1.603787 -0.946051 -1.460274 8 8 0 -3.137940 -1.304789 -0.104911 9 6 0 -3.982963 -0.267403 -0.634973 10 6 0 -3.615962 1.076398 0.029939 11 6 0 -2.130455 1.387492 -0.179872 12 8 0 -1.862363 2.602357 0.511972 13 1 0 -0.915057 2.785740 0.402591 14 1 0 -1.941991 1.515742 -1.258171 15 1 0 -3.780087 0.988768 1.115481 16 8 0 -4.432910 2.089920 -0.523801 17 1 0 -4.048697 2.931061 -0.223246 18 1 0 -3.821790 -0.187081 -1.719652 19 8 0 -5.303564 -0.652348 -0.493688 20 6 0 -5.826237 -0.691970 0.832028 21 1 0 -6.784674 -1.210382 0.757410 22 1 0 -5.169108 -1.249370 1.509078 23 1 0 -5.999096 0.317778 1.224333 24 1 0 -1.092154 -2.395485 1.188655 25 1 0 -1.080060 -3.136368 -0.433206 26 6 0 2.303476 -0.391063 0.253288 27 6 0 3.218908 -0.195880 1.283752 28 6 0 4.565030 0.073971 1.017762 29 6 0 5.000064 0.149156 -0.309301 30 6 0 4.082669 -0.047707 -1.355575 31 6 0 2.752111 -0.313860 -1.074456 32 1 0 2.045987 -0.470401 -1.883584 33 1 0 4.443878 0.012993 -2.377426 34 8 0 6.283702 0.404802 -0.692701 35 6 0 7.258548 0.612776 0.317048 36 1 0 7.013247 1.481588 0.942127 37 1 0 7.371156 -0.271838 0.957695 38 1 0 8.197350 0.799712 -0.207361 39 1 0 5.252961 0.218935 1.842596 40 1 0 2.887732 -0.253933 2.318137 41 1 0 0.682869 -0.768914 1.635080 42 1 0 -1.477604 0.104005 1.411249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8450992 0.1072973 0.1009479 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 1895.5248311745 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-13362/513758/Gau-18774.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000532 -0.000003 -0.000023 Ang= -0.06 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) = -1110.13458742 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.000016699 0.000081753 -0.000078882 2 8 -0.000007663 -0.000017627 0.000040333 3 6 -0.000030411 -0.000151824 0.000045161 4 8 0.000031011 0.000101202 -0.000026375 5 6 -0.000021295 0.000000759 -0.000002061 6 6 0.000011257 -0.000041429 0.000216843 7 1 0.000014576 0.000009509 -0.000025766 8 8 -0.000075804 -0.000025256 -0.000136508 9 6 0.000076947 -0.000027857 0.000032955 10 6 0.000030440 0.000019703 -0.000031469 11 6 -0.000013265 -0.000020622 0.000017416 12 8 0.000010075 0.000036443 -0.000032943 13 1 0.000013658 -0.000015057 0.000042690 14 1 -0.000014717 0.000011177 -0.000004585 15 1 0.000001527 -0.000006272 -0.000016543 16 8 -0.000019216 0.000034337 0.000011581 17 1 -0.000003954 -0.000039389 -0.000001997 18 1 -0.000014918 0.000023565 -0.000016347 19 8 0.000001218 -0.000019086 -0.000014122 20 6 -0.000006479 0.000031722 0.000023514 21 1 -0.000010152 0.000003436 -0.000003730 22 1 0.000001047 -0.000004775 0.000003817 23 1 0.000000528 -0.000016640 -0.000000949 24 1 -0.000007785 -0.000006084 -0.000006151 25 1 0.000008273 0.000002775 0.000006819 26 6 -0.000061276 0.000134513 -0.000096941 27 6 0.000046327 -0.000084451 0.000038610 28 6 0.000058926 -0.000097085 -0.000030306 29 6 -0.000020137 0.000115831 0.000036852 30 6 -0.000012056 0.000002482 0.000154244 31 6 0.000019626 -0.000015144 -0.000126266 32 1 -0.000016261 0.000010687 0.000006325 33 1 -0.000002737 0.000009562 -0.000011116 34 8 -0.000032715 -0.000032217 -0.000005547 35 6 0.000013657 0.000020632 0.000010107 36 1 -0.000001599 -0.000009882 0.000002198 37 1 0.000007984 -0.000009224 -0.000013670 38 1 0.000000763 0.000009608 -0.000005081 39 1 -0.000012435 -0.000006168 0.000010626 40 1 0.000001538 -0.000005007 -0.000007910 41 1 0.000004921 0.000004215 -0.000002674 42 1 0.000013878 -0.000012814 -0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216843 RMS 0.000046151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127103 RMS 0.000021356 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 2 3 4 5 6 7 8 DE= -1.46D-06 DEPred=-1.12D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.4270D+00 4.4526D-02 Trust test= 1.31D+00 RLast= 1.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00347 0.00589 0.00636 0.00728 0.01033 Eigenvalues --- 0.01199 0.01414 0.01477 0.01543 0.01623 Eigenvalues --- 0.01896 0.01918 0.02289 0.02651 0.02708 Eigenvalues --- 0.02785 0.02811 0.02825 0.02838 0.02843 Eigenvalues --- 0.02848 0.02855 0.03168 0.03975 0.04382 Eigenvalues --- 0.04821 0.04959 0.05036 0.05354 0.05579 Eigenvalues --- 0.05799 0.05987 0.06382 0.06485 0.06818 Eigenvalues --- 0.06930 0.07007 0.07192 0.07502 0.09209 Eigenvalues --- 0.09927 0.10049 0.10054 0.10663 0.10700 Eigenvalues --- 0.11082 0.11218 0.11617 0.12330 0.14241 Eigenvalues --- 0.15209 0.15532 0.15979 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16019 Eigenvalues --- 0.16035 0.16110 0.16144 0.17127 0.18127 Eigenvalues --- 0.18827 0.19888 0.20646 0.20984 0.21997 Eigenvalues --- 0.22921 0.23103 0.23884 0.24885 0.24987 Eigenvalues --- 0.25186 0.27287 0.27539 0.27872 0.28674 Eigenvalues --- 0.28774 0.30782 0.31276 0.31408 0.31654 Eigenvalues --- 0.31732 0.31825 0.31851 0.31885 0.31956 Eigenvalues --- 0.31995 0.32045 0.32068 0.32104 0.32160 Eigenvalues --- 0.32859 0.33275 0.33310 0.33430 0.33860 Eigenvalues --- 0.35727 0.36883 0.39313 0.39916 0.40575 Eigenvalues --- 0.42520 0.43016 0.43197 0.44173 0.44277 Eigenvalues --- 0.46648 0.49958 0.50290 0.50426 0.55159 Eigenvalues --- 0.56203 0.56593 0.59068 0.59352 0.61913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-7.56435472D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81116 -0.75174 -0.26362 0.20308 0.03152 RFO-DIIS coefs: -0.03040 Iteration 1 RMS(Cart)= 0.00218049 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69314 0.00003 0.00001 0.00010 0.00011 2.69325 R2 2.89382 -0.00004 -0.00033 -0.00003 -0.00036 2.89346 R3 2.86677 -0.00001 0.00015 -0.00013 0.00002 2.86679 R4 2.08509 0.00002 0.00010 -0.00005 0.00005 2.08514 R5 2.70230 -0.00001 0.00017 -0.00011 0.00006 2.70236 R6 2.67576 0.00009 0.00020 0.00014 0.00034 2.67611 R7 2.83891 -0.00004 -0.00007 -0.00016 -0.00022 2.83869 R8 2.08828 0.00000 -0.00002 -0.00001 -0.00003 2.08825 R9 2.70124 -0.00001 -0.00017 0.00008 -0.00009 2.70115 R10 2.88148 -0.00002 -0.00014 0.00004 -0.00010 2.88137 R11 2.08204 0.00000 -0.00005 0.00006 0.00000 2.08205 R12 2.06434 0.00001 0.00004 -0.00002 0.00001 2.06435 R13 2.08341 -0.00001 -0.00006 -0.00004 -0.00010 2.08331 R14 2.67806 0.00013 0.00057 0.00002 0.00059 2.67866 R15 2.71963 -0.00004 0.00005 -0.00016 -0.00011 2.71952 R16 2.91692 -0.00003 -0.00018 0.00004 -0.00014 2.91678 R17 2.07780 0.00002 0.00005 -0.00002 0.00003 2.07783 R18 2.61311 -0.00001 0.00015 -0.00006 0.00010 2.61321 R19 2.89537 0.00002 0.00006 0.00000 0.00006 2.89544 R20 2.08129 0.00001 -0.00004 0.00003 -0.00001 2.08128 R21 2.67332 0.00002 0.00013 0.00000 0.00013 2.67345 R22 2.69007 -0.00003 -0.00017 0.00005 -0.00012 2.68995 R23 2.08273 0.00001 0.00008 -0.00004 0.00004 2.08277 R24 1.83506 0.00004 0.00014 -0.00003 0.00011 1.83517 R25 1.83748 0.00003 0.00008 -0.00002 0.00006 1.83754 R26 2.69395 -0.00003 -0.00001 -0.00010 -0.00011 2.69385 R27 2.06398 0.00000 0.00005 -0.00003 0.00002 2.06399 R28 2.07088 0.00000 0.00003 -0.00001 0.00001 2.07089 R29 2.07300 0.00001 0.00001 0.00002 0.00003 2.07303 R30 2.63071 0.00012 0.00026 0.00001 0.00027 2.63098 R31 2.65245 0.00001 0.00008 -0.00011 -0.00003 2.65242 R32 2.64266 0.00002 0.00015 -0.00012 0.00002 2.64268 R33 2.05538 0.00001 0.00003 -0.00001 0.00001 2.05539 R34 2.64292 0.00011 0.00019 0.00005 0.00024 2.64315 R35 2.04808 0.00001 0.00003 -0.00002 0.00000 2.04808 R36 2.65576 -0.00000 0.00003 -0.00008 -0.00006 2.65571 R37 2.57730 -0.00001 0.00004 -0.00007 -0.00003 2.57727 R38 2.61865 0.00013 0.00034 -0.00004 0.00030 2.61895 R39 2.05132 0.00000 0.00001 -0.00002 -0.00001 2.05131 R40 2.05086 0.00001 0.00005 -0.00003 0.00002 2.05088 R41 2.68126 -0.00000 -0.00001 -0.00001 -0.00002 2.68124 R42 2.07503 0.00001 0.00003 0.00001 0.00004 2.07506 R43 2.07496 0.00001 0.00003 -0.00001 0.00002 2.07498 R44 2.06257 -0.00000 0.00001 -0.00003 -0.00001 2.06256 A1 1.92199 0.00001 0.00026 0.00011 0.00037 1.92236 A2 1.92695 -0.00001 -0.00006 -0.00009 -0.00014 1.92681 A3 1.91077 -0.00000 -0.00016 0.00005 -0.00011 1.91066 A4 1.90628 0.00001 0.00011 0.00007 0.00019 1.90646 A5 1.89615 -0.00000 -0.00002 -0.00018 -0.00020 1.89595 A6 1.90129 -0.00000 -0.00015 0.00003 -0.00011 1.90118 A7 1.93124 -0.00001 -0.00006 -0.00000 -0.00007 1.93117 A8 1.93859 -0.00001 -0.00028 0.00015 -0.00013 1.93846 A9 1.89642 0.00001 0.00018 -0.00014 0.00004 1.89647 A10 1.88416 0.00001 -0.00002 0.00017 0.00015 1.88431 A11 1.90263 -0.00002 -0.00001 -0.00020 -0.00021 1.90242 A12 1.90163 0.00000 -0.00010 0.00005 -0.00005 1.90158 A13 1.94072 0.00001 0.00022 -0.00003 0.00020 1.94092 A14 1.97857 -0.00002 -0.00011 0.00001 -0.00010 1.97847 A15 1.89184 0.00000 -0.00020 -0.00001 -0.00022 1.89162 A16 1.93505 0.00000 -0.00002 0.00012 0.00009 1.93514 A17 1.86420 -0.00001 0.00016 -0.00014 0.00002 1.86422 A18 1.91769 -0.00001 -0.00005 -0.00004 -0.00009 1.91761 A19 1.95741 0.00001 -0.00006 0.00020 0.00014 1.95755 A20 1.89739 0.00000 0.00018 -0.00012 0.00006 1.89744 A21 1.88523 0.00001 0.00005 0.00002 0.00007 1.88530 A22 1.89422 0.00002 0.00061 -0.00006 0.00054 1.89475 A23 1.92249 -0.00003 -0.00062 0.00005 -0.00058 1.92191 A24 1.89116 -0.00001 0.00014 0.00003 0.00016 1.89133 A25 1.94047 0.00002 0.00001 0.00008 0.00009 1.94056 A26 1.92897 -0.00001 -0.00014 -0.00011 -0.00025 1.92872 A27 1.95423 0.00001 -0.00016 0.00020 0.00004 1.95427 A28 1.90633 -0.00001 -0.00026 0.00020 -0.00006 1.90627 A29 1.90702 0.00001 0.00027 -0.00014 0.00013 1.90715 A30 1.89912 0.00002 -0.00007 0.00018 0.00011 1.89923 A31 1.90339 0.00002 0.00042 -0.00022 0.00020 1.90360 A32 2.01021 -0.00002 -0.00011 -0.00002 -0.00013 2.01008 A33 1.83498 -0.00001 -0.00023 -0.00002 -0.00024 1.83474 A34 1.92655 0.00001 -0.00019 0.00012 -0.00007 1.92648 A35 1.89639 -0.00002 0.00008 -0.00020 -0.00012 1.89627 A36 1.89421 0.00002 0.00032 -0.00011 0.00020 1.89441 A37 1.87088 0.00001 0.00024 -0.00009 0.00015 1.87104 A38 1.93996 -0.00002 -0.00013 0.00000 -0.00013 1.93983 A39 1.93558 -0.00000 -0.00032 0.00028 -0.00004 1.93554 A40 1.89945 0.00001 -0.00010 0.00013 0.00002 1.89947 A41 1.97583 -0.00002 -0.00030 0.00008 -0.00023 1.97560 A42 1.90063 0.00000 0.00022 -0.00014 0.00008 1.90071 A43 1.86432 0.00000 0.00019 0.00001 0.00021 1.86452 A44 1.90011 0.00000 0.00014 -0.00026 -0.00012 1.89999 A45 1.92195 0.00000 -0.00013 0.00017 0.00004 1.92200 A46 1.86517 0.00000 -0.00004 -0.00002 -0.00006 1.86511 A47 1.84480 -0.00001 0.00001 -0.00011 -0.00009 1.84471 A48 2.04081 -0.00001 -0.00003 -0.00003 -0.00005 2.04076 A49 1.84564 -0.00001 0.00007 -0.00012 -0.00005 1.84558 A50 1.94855 -0.00000 0.00002 -0.00001 0.00001 1.94855 A51 1.94417 0.00001 0.00016 -0.00004 0.00012 1.94429 A52 1.90391 0.00001 -0.00014 0.00019 0.00004 1.90395 A53 1.89975 -0.00000 -0.00007 0.00002 -0.00005 1.89970 A54 1.91956 -0.00001 -0.00004 -0.00003 -0.00007 1.91949 A55 2.11007 -0.00002 -0.00003 -0.00006 -0.00009 2.10998 A56 2.09896 0.00002 0.00011 0.00000 0.00011 2.09907 A57 2.07409 0.00000 -0.00007 0.00006 -0.00001 2.07408 A58 2.11677 -0.00000 0.00003 -0.00004 -0.00001 2.11676 A59 2.09007 -0.00000 0.00006 -0.00007 -0.00000 2.09007 A60 2.07634 0.00001 -0.00010 0.00011 0.00001 2.07635 A61 2.08320 -0.00001 -0.00002 -0.00002 -0.00004 2.08316 A62 2.08524 0.00002 -0.00004 0.00011 0.00007 2.08531 A63 2.11474 -0.00001 0.00006 -0.00009 -0.00003 2.11471 A64 2.08960 0.00002 0.00005 0.00004 0.00009 2.08969 A65 2.17679 -0.00003 -0.00007 -0.00009 -0.00016 2.17663 A66 2.01679 0.00001 0.00002 0.00005 0.00007 2.01687 A67 2.09747 -0.00002 -0.00005 -0.00003 -0.00008 2.09739 A68 2.06664 0.00002 0.00025 -0.00001 0.00024 2.06688 A69 2.11907 -0.00001 -0.00019 0.00004 -0.00015 2.11892 A70 2.10525 0.00001 0.00006 -0.00001 0.00005 2.10529 A71 2.08215 0.00001 0.00013 0.00001 0.00014 2.08228 A72 2.09578 -0.00002 -0.00019 0.00000 -0.00018 2.09559 A73 2.06470 -0.00000 0.00009 -0.00011 -0.00002 2.06469 A74 1.94723 0.00001 0.00009 -0.00004 0.00005 1.94729 A75 1.94722 -0.00000 -0.00006 0.00005 -0.00001 1.94721 A76 1.84849 -0.00001 -0.00003 -0.00004 -0.00006 1.84843 A77 1.90521 -0.00001 -0.00006 -0.00001 -0.00007 1.90514 A78 1.90725 0.00000 0.00002 -0.00002 0.00001 1.90726 A79 1.90721 0.00001 0.00003 0.00006 0.00009 1.90730 D1 -1.02736 -0.00000 0.00033 0.00018 0.00051 -1.02685 D2 -3.13381 -0.00001 0.00005 0.00007 0.00012 -3.13368 D3 1.05631 0.00000 0.00037 0.00005 0.00042 1.05673 D4 0.99248 0.00001 -0.00022 -0.00002 -0.00024 0.99224 D5 -1.05436 -0.00000 -0.00073 -0.00003 -0.00076 -1.05512 D6 3.11487 0.00002 -0.00056 0.00012 -0.00044 3.11443 D7 3.11131 0.00000 -0.00005 -0.00001 -0.00006 3.11125 D8 1.06446 -0.00000 -0.00056 -0.00002 -0.00058 1.06388 D9 -1.04949 0.00001 -0.00039 0.00013 -0.00026 -1.04975 D10 -1.10006 0.00000 -0.00017 -0.00003 -0.00020 -1.10027 D11 3.13628 -0.00000 -0.00068 -0.00004 -0.00073 3.13556 D12 1.02233 0.00001 -0.00051 0.00011 -0.00040 1.02193 D13 3.08746 0.00002 0.00071 0.00001 0.00071 3.08817 D14 -1.12564 0.00002 0.00069 0.00016 0.00085 -1.12480 D15 1.01841 0.00001 0.00047 0.00033 0.00080 1.01921 D16 0.97165 0.00001 0.00034 -0.00012 0.00022 0.97187 D17 3.04173 0.00001 0.00032 0.00003 0.00035 3.04209 D18 -1.09740 0.00000 0.00011 0.00020 0.00031 -1.09710 D19 -1.09697 0.00001 0.00039 0.00003 0.00042 -1.09655 D20 0.97312 0.00000 0.00037 0.00018 0.00055 0.97367 D21 3.11717 -0.00000 0.00015 0.00035 0.00051 3.11768 D22 1.03600 -0.00001 -0.00007 -0.00025 -0.00032 1.03568 D23 3.12877 -0.00003 -0.00013 -0.00050 -0.00063 3.12814 D24 -1.04780 -0.00001 0.00023 -0.00051 -0.00028 -1.04808 D25 -1.04776 -0.00001 -0.00064 0.00015 -0.00049 -1.04826 D26 -3.13684 0.00000 -0.00069 0.00036 -0.00033 -3.13717 D27 1.02556 -0.00000 -0.00090 0.00049 -0.00041 1.02514 D28 1.98460 0.00002 0.00151 0.00090 0.00241 1.98701 D29 -1.14481 0.00002 0.00125 0.00076 0.00201 -1.14280 D30 -2.18358 0.00000 0.00127 0.00088 0.00215 -2.18143 D31 0.97019 -0.00000 0.00101 0.00074 0.00176 0.97195 D32 -0.08673 -0.00000 0.00128 0.00079 0.00207 -0.08465 D33 3.06704 -0.00001 0.00102 0.00066 0.00168 3.06872 D34 1.01242 0.00000 0.00071 -0.00010 0.00060 1.01302 D35 -1.09383 0.00001 0.00091 -0.00012 0.00079 -1.09304 D36 3.12489 0.00001 0.00061 0.00005 0.00066 3.12555 D37 -0.95857 -0.00002 -0.00019 -0.00000 -0.00019 -0.95875 D38 1.09025 0.00001 0.00063 -0.00005 0.00057 1.09082 D39 -3.06980 0.00000 0.00055 -0.00012 0.00043 -3.06937 D40 1.15842 -0.00002 -0.00037 0.00011 -0.00026 1.15816 D41 -3.07596 0.00001 0.00044 0.00006 0.00050 -3.07545 D42 -0.95282 0.00000 0.00037 -0.00001 0.00036 -0.95246 D43 -3.01238 -0.00002 -0.00021 0.00006 -0.00016 -3.01254 D44 -0.96357 0.00001 0.00060 0.00001 0.00061 -0.96296 D45 1.15957 0.00001 0.00052 -0.00006 0.00046 1.16003 D46 1.11101 0.00001 0.00073 -0.00029 0.00045 1.11145 D47 -3.08297 0.00002 0.00039 -0.00018 0.00021 -3.08277 D48 -0.98203 0.00001 0.00047 -0.00016 0.00031 -0.98173 D49 -1.07205 -0.00001 -0.00093 0.00048 -0.00045 -1.07251 D50 1.00873 0.00000 -0.00041 0.00024 -0.00017 1.00857 D51 3.00338 0.00001 -0.00057 0.00025 -0.00033 3.00306 D52 0.98794 0.00001 0.00050 -0.00056 -0.00005 0.98788 D53 -1.05892 -0.00000 0.00028 -0.00040 -0.00012 -1.05904 D54 3.11796 -0.00000 0.00043 -0.00056 -0.00012 3.11783 D55 -1.09510 -0.00001 0.00008 -0.00037 -0.00030 -1.09539 D56 3.14123 -0.00001 -0.00015 -0.00022 -0.00037 3.14086 D57 1.03492 -0.00001 0.00001 -0.00037 -0.00037 1.03455 D58 3.13068 0.00001 0.00013 -0.00018 -0.00005 3.13063 D59 1.08382 0.00000 -0.00010 -0.00002 -0.00012 1.08370 D60 -1.02249 -0.00000 0.00006 -0.00018 -0.00012 -1.02261 D61 1.21584 -0.00001 -0.00076 0.00013 -0.00063 1.21521 D62 -0.93075 0.00000 -0.00029 -0.00026 -0.00054 -0.93129 D63 -3.02617 -0.00000 -0.00059 0.00004 -0.00055 -3.02672 D64 -0.95649 0.00001 -0.00015 0.00037 0.00023 -0.95626 D65 -3.09536 0.00002 0.00016 0.00020 0.00037 -3.09499 D66 1.11289 0.00001 0.00014 0.00013 0.00027 1.11316 D67 1.10607 -0.00001 -0.00002 0.00015 0.00013 1.10620 D68 -1.03280 0.00001 0.00029 -0.00002 0.00027 -1.03253 D69 -3.10774 0.00000 0.00027 -0.00010 0.00017 -3.10757 D70 -3.05931 -0.00001 -0.00034 0.00044 0.00010 -3.05921 D71 1.08501 0.00000 -0.00003 0.00027 0.00024 1.08525 D72 -0.98993 -0.00000 -0.00005 0.00020 0.00014 -0.98979 D73 -2.93949 -0.00002 0.00042 -0.00109 -0.00066 -2.94015 D74 -0.81767 -0.00001 0.00032 -0.00102 -0.00070 -0.81836 D75 1.26182 -0.00001 0.00032 -0.00094 -0.00062 1.26120 D76 1.02123 -0.00001 -0.00231 -0.00007 -0.00237 1.01886 D77 3.11155 -0.00001 -0.00249 0.00015 -0.00234 3.10920 D78 -1.11095 -0.00001 -0.00228 -0.00007 -0.00235 -1.11331 D79 -2.93750 -0.00001 -0.00054 -0.00035 -0.00089 -2.93839 D80 -0.86901 -0.00001 -0.00065 -0.00021 -0.00086 -0.86988 D81 1.28452 -0.00001 -0.00057 -0.00029 -0.00086 1.28366 D82 -3.12895 -0.00001 -0.00038 -0.00014 -0.00052 -3.12947 D83 0.01368 -0.00001 -0.00047 -0.00010 -0.00057 0.01311 D84 0.00063 -0.00000 -0.00013 -0.00000 -0.00013 0.00050 D85 -3.13992 -0.00000 -0.00022 0.00004 -0.00018 -3.14010 D86 3.12936 0.00001 0.00040 0.00014 0.00054 3.12990 D87 -0.01798 0.00001 0.00053 0.00014 0.00067 -0.01731 D88 -0.00030 0.00000 0.00015 0.00001 0.00016 -0.00014 D89 3.13554 0.00000 0.00028 0.00001 0.00028 3.13583 D90 -0.00006 -0.00000 -0.00012 0.00004 -0.00008 -0.00014 D91 -3.13931 -0.00001 -0.00038 -0.00003 -0.00041 -3.13972 D92 3.14051 -0.00000 -0.00003 -0.00000 -0.00003 3.14048 D93 0.00126 -0.00001 -0.00029 -0.00007 -0.00036 0.00089 D94 -0.00085 0.00000 0.00034 -0.00007 0.00027 -0.00058 D95 -3.14122 0.00000 -0.00008 0.00007 -0.00001 -3.14123 D96 3.13836 0.00001 0.00061 -0.00001 0.00061 3.13897 D97 -0.00201 0.00001 0.00019 0.00014 0.00033 -0.00168 D98 0.00118 -0.00000 -0.00032 0.00008 -0.00024 0.00094 D99 -3.13900 -0.00000 -0.00018 0.00004 -0.00014 -3.13915 D100 -3.14152 -0.00000 0.00006 -0.00005 0.00001 -3.14151 D101 0.00147 0.00000 0.00020 -0.00009 0.00011 0.00158 D102 -0.00108 0.00002 0.00258 0.00020 0.00278 0.00169 D103 -3.14150 0.00002 0.00217 0.00033 0.00251 -3.13899 D104 -0.00060 -0.00000 0.00007 -0.00005 0.00002 -0.00058 D105 -3.13640 -0.00000 -0.00006 -0.00004 -0.00010 -3.13650 D106 3.13954 -0.00000 -0.00007 -0.00000 -0.00008 3.13947 D107 0.00374 -0.00000 -0.00020 0.00000 -0.00020 0.00354 D108 -1.06567 -0.00001 -0.00249 -0.00022 -0.00270 -1.06838 D109 1.07052 -0.00002 -0.00254 -0.00023 -0.00277 1.06775 D110 -3.13920 -0.00001 -0.00255 -0.00015 -0.00270 3.14128 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010710 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.278761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026543 -0.041975 -0.008099 2 8 0 -0.027615 -0.136067 1.413996 3 6 0 1.308982 -0.113132 1.921889 4 8 0 1.974700 1.079926 1.549239 5 6 0 2.073486 1.255470 0.134117 6 6 0 0.665267 1.250351 -0.450499 7 1 0 0.111705 2.106243 -0.030506 8 8 0 0.697799 1.326144 -1.865581 9 6 0 -0.623342 1.400852 -2.431298 10 6 0 -1.407582 0.124021 -2.061101 11 6 0 -1.447221 -0.055596 -0.539982 12 8 0 -2.128796 -1.279427 -0.287134 13 1 0 -2.128074 -1.408632 0.675361 14 1 0 -2.002742 0.786503 -0.096125 15 1 0 -0.878867 -0.747411 -2.478324 16 8 0 -2.712847 0.226499 -2.597044 17 1 0 -3.221707 -0.495271 -2.190057 18 1 0 -1.145945 2.275757 -2.018484 19 8 0 -0.514590 1.651994 -3.786796 20 6 0 0.002990 0.600727 -4.598622 21 1 0 0.208153 1.051585 -5.572057 22 1 0 0.934413 0.194417 -4.188390 23 1 0 -0.731683 -0.203531 -4.728388 24 1 0 2.670751 0.449093 -0.320779 25 1 0 2.584863 2.206504 -0.031354 26 6 0 1.255010 -0.195346 3.420837 27 6 0 1.752584 -1.307774 4.094106 28 6 0 1.693501 -1.399186 5.488310 29 6 0 1.123594 -0.352589 6.220562 30 6 0 0.619735 0.774352 5.548917 31 6 0 0.685860 0.848681 4.166603 32 1 0 0.300526 1.721847 3.649948 33 1 0 0.184106 1.575130 6.138240 34 8 0 1.010105 -0.327206 7.579425 35 6 0 1.503255 -1.434839 8.316373 36 1 0 0.981641 -2.363004 8.047672 37 1 0 2.582332 -1.571457 8.166035 38 1 0 1.311895 -1.204862 9.366029 39 1 0 2.091309 -2.277886 5.982527 40 1 0 2.198040 -2.124824 3.531064 41 1 0 1.851184 -0.975494 1.493523 42 1 0 0.523002 -0.899262 -0.433037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425204 0.000000 3 C 2.348094 1.430025 0.000000 4 O 2.772893 2.346528 1.416134 0.000000 5 C 2.472593 2.826498 2.377745 1.429386 0.000000 6 C 1.531152 2.424579 2.810993 2.396375 1.524757 7 H 2.152779 2.670945 3.189191 2.649466 2.144644 8 O 2.417987 3.663320 4.097560 3.654052 2.428231 9 C 2.882675 4.183694 4.997626 4.764188 3.724966 10 C 2.479847 3.748099 4.827025 5.038664 4.268137 11 C 1.517040 2.416565 3.696048 4.166989 3.816895 12 O 2.455324 2.935316 4.249511 5.077154 4.925682 13 H 2.598327 2.564553 3.878854 4.877432 5.004348 14 H 2.144641 2.651929 3.981110 4.314321 4.109572 15 H 2.706678 4.030946 4.954883 5.263389 4.421852 16 O 3.740447 4.840492 6.058978 6.316098 5.605980 17 H 3.895573 4.829125 6.130357 6.592892 6.042016 18 H 3.265975 4.341599 5.221111 4.888465 4.004924 19 O 4.169685 5.521100 6.247413 5.915835 4.714757 20 C 4.635391 6.057671 6.688220 6.474061 5.207155 21 H 5.675261 7.090207 7.663395 7.337190 6.006785 22 H 4.295830 5.693983 6.129470 5.898026 4.594278 23 H 4.775401 6.182972 6.956915 6.955600 5.800139 24 H 2.759405 3.260834 2.683296 2.092702 1.101771 25 H 3.446105 3.794959 3.289946 2.034638 1.092406 26 C 3.663809 2.382446 1.502170 2.376374 3.684739 27 C 4.647109 3.424178 2.518428 3.496684 4.728078 28 C 5.917017 4.599755 3.810663 4.662762 5.988236 29 C 6.341571 4.947246 4.309327 4.959612 6.366551 30 C 5.653715 4.283165 3.797107 4.233998 5.627160 31 C 4.327692 3.009256 2.520338 2.926633 4.283915 32 H 4.074230 2.925578 2.714833 2.761866 3.965093 33 H 6.359000 5.029066 4.679015 4.950797 6.302494 34 O 7.663323 6.255072 5.669468 6.266866 7.685588 35 C 8.577714 7.188406 6.532540 7.234667 8.632048 36 H 8.443877 7.069902 6.534087 7.420887 8.769825 37 H 8.715618 7.379851 6.537391 7.154092 8.530073 38 H 9.540335 8.134583 7.523769 8.170788 9.584438 39 H 6.735889 5.472542 4.667652 5.562603 6.832923 40 H 4.670407 3.659326 2.725211 3.774643 4.793866 41 H 2.579182 2.059331 1.105056 2.059881 2.621947 42 H 1.103409 2.072962 2.604120 3.155000 2.714505 6 7 8 9 10 6 C 0.000000 7 H 1.102441 0.000000 8 O 1.417484 2.078356 0.000000 9 C 2.367853 2.608003 1.439107 0.000000 10 C 2.856459 3.218812 2.432273 1.543494 0.000000 11 C 2.485178 2.713552 2.875331 2.525291 1.532200 12 O 3.772699 4.067981 4.155735 3.748030 2.374189 13 H 4.017525 4.227199 4.681981 4.450703 3.218130 14 H 2.731118 2.493373 3.273394 2.780864 2.157366 15 H 3.238437 3.887980 2.675997 2.163917 1.101366 16 O 4.131293 4.254251 3.657425 2.402625 1.414728 17 H 4.602372 4.747966 4.334208 3.225675 1.921250 18 H 2.605864 2.358491 2.079552 1.099540 2.168003 19 O 3.561497 3.835141 2.295023 1.382850 2.471874 20 C 4.250594 4.811038 2.911787 2.393697 2.942105 21 H 5.145757 5.641844 3.748747 3.267681 3.974644 22 H 3.893490 4.649724 2.594655 2.639973 3.164689 23 H 4.729225 5.302496 3.546687 2.803998 2.771020 24 H 2.163518 3.062535 2.654840 4.026312 4.446031 25 H 2.185122 2.475189 2.774965 4.086732 4.939253 26 C 4.174336 4.303048 5.529162 6.350082 6.102706 27 C 5.327260 5.600037 6.600604 7.454031 7.065639 28 C 6.583826 6.726621 7.905604 8.713677 8.302438 29 C 6.876230 6.793057 8.269532 8.998946 8.672944 30 C 6.018443 5.758645 7.435413 8.100715 7.902235 31 C 4.634587 4.418918 6.051063 6.749163 6.609987 32 H 4.143551 3.705287 5.543958 6.159394 6.171447 33 H 6.614263 6.191990 8.024153 8.609258 8.477522 34 O 8.190683 8.039891 9.593709 10.289262 9.949299 35 C 9.207091 9.173116 10.580358 11.317067 10.890132 36 H 9.239878 9.272967 10.581256 11.249507 10.680869 37 H 9.267276 9.317336 10.610414 11.463614 11.108031 38 H 10.139547 10.034876 11.529621 12.235678 11.821200 39 H 7.474349 7.700389 8.747784 9.575746 9.094578 40 H 5.440041 5.910964 6.579034 7.479328 7.023540 41 H 3.184337 3.852992 4.232188 5.212918 4.946093 42 H 2.154386 3.060107 2.652389 3.255407 2.724858 11 12 13 14 15 11 C 0.000000 12 O 1.423461 0.000000 13 H 1.941991 0.971129 0.000000 14 H 1.102154 2.078567 2.330132 0.000000 15 H 2.135135 2.578115 3.455931 3.048090 0.000000 16 O 2.431644 2.818619 3.704625 2.659408 2.079922 17 H 2.462695 2.330337 3.200138 2.741053 2.373936 18 H 2.777039 4.074666 4.668630 2.578264 3.069581 19 O 3.785164 4.842161 5.646380 4.072435 2.757161 20 C 4.359637 5.164148 6.032733 4.932541 2.662858 21 H 5.411829 6.231000 7.109210 5.911359 3.740212 22 H 4.364123 5.174482 5.966965 5.071891 2.664461 23 H 4.251662 4.778516 5.709876 4.904449 2.319538 24 H 4.154571 5.101429 5.241390 4.691040 4.322779 25 H 4.651182 5.868196 5.981675 4.802782 5.168239 26 C 4.796839 5.135604 4.522716 4.893464 6.297484 27 C 5.769010 5.853305 5.172765 6.003874 7.101787 28 C 6.928902 6.926764 6.145650 7.044528 8.396973 29 C 7.238940 7.333975 6.514432 7.139471 8.935119 30 C 6.483503 6.769929 6.005616 6.224471 8.306514 31 C 5.245922 5.682157 5.020205 5.040168 7.010773 32 H 4.875391 5.514515 4.954409 4.495885 6.711477 33 H 7.065348 7.401584 6.640185 6.653686 8.987173 34 O 8.487461 8.523039 7.660532 8.320557 10.242222 35 C 9.436241 9.340037 8.460041 9.380645 11.075764 36 H 9.217988 8.962029 8.058047 9.227533 10.810561 37 H 9.712356 9.681740 8.850121 9.738900 11.223249 38 H 10.347105 10.248291 9.348937 10.221776 12.053937 39 H 7.746154 7.623311 6.835555 7.943661 9.096720 40 H 5.843205 5.832225 5.232899 6.267287 6.890382 41 H 3.982565 4.370739 4.085522 4.525965 4.825015 42 H 2.145923 2.682880 2.918254 3.055273 2.484249 16 17 18 19 20 16 O 0.000000 17 H 0.972383 0.000000 18 H 2.643742 3.466528 0.000000 19 O 2.877478 3.806416 1.978539 0.000000 20 C 3.394427 4.171459 3.283731 1.425522 0.000000 21 H 4.250143 5.059113 3.995005 2.017426 1.092218 22 H 3.979437 4.662868 3.656277 2.094139 1.095868 23 H 2.941524 3.567696 3.696223 2.092055 1.097002 24 H 5.849279 6.253566 4.559175 4.858667 5.043797 25 H 6.210387 6.758390 4.227577 4.900758 5.486759 26 C 7.220577 7.184224 6.438723 7.648145 8.155551 27 C 8.189356 8.055709 7.655516 8.718310 9.070115 28 C 9.350493 9.161532 8.827210 10.010643 10.421310 29 C 9.633473 9.467868 8.940968 10.336790 10.918760 30 C 8.818330 8.732717 7.914380 9.445237 10.167747 31 C 7.595080 7.581716 6.606615 8.083499 8.795281 32 H 7.095167 7.171290 5.876242 7.481608 8.329727 33 H 9.301415 9.232912 8.294098 9.949896 10.782508 34 O 10.850230 10.647970 10.175649 11.637565 12.254803 35 C 11.816862 11.558250 11.295843 12.652547 13.160222 36 H 11.561347 11.223532 11.285931 12.586245 13.025752 37 H 12.129115 11.920306 11.507630 12.761337 13.202570 38 H 12.702852 12.433833 12.155774 13.582875 14.141601 39 H 10.146966 9.909440 9.758672 10.847781 11.162805 40 H 8.197514 8.047380 7.832295 8.670282 8.850914 41 H 6.245630 6.287575 5.646911 6.354710 6.558546 42 H 4.052281 4.156101 3.921706 4.339724 4.457856 21 22 23 24 25 21 H 0.000000 22 H 1.782337 0.000000 23 H 1.780558 1.796061 0.000000 24 H 5.831236 4.247134 5.606201 0.000000 25 H 6.138565 4.904429 6.234570 1.783153 0.000000 26 C 9.139086 7.625945 8.387901 4.052075 4.410784 27 C 10.069089 8.457289 9.231865 4.839507 5.482907 28 C 11.425597 9.836378 10.568445 6.173870 6.652986 29 C 11.911155 10.425032 11.106025 6.769456 6.911637 30 C 11.132041 9.759637 10.411801 6.226219 6.087053 31 C 9.752481 8.384256 9.068486 4.923013 4.803409 32 H 9.246793 8.010893 8.658467 4.796305 4.359481 33 H 11.722019 10.445507 11.049249 7.012153 6.650275 34 O 13.247856 11.779614 12.431065 8.110093 8.174565 35 C 14.168560 12.623279 13.291985 8.916986 9.171358 36 H 14.062529 12.500554 13.070062 8.988435 9.419203 37 H 14.186340 12.588319 13.383574 8.724474 9.026083 38 H 15.147812 13.631682 14.276956 9.920499 10.078128 39 H 12.171281 10.530824 11.269248 6.892303 7.517987 40 H 9.844595 8.158775 8.971800 4.656737 5.621464 41 H 7.532000 5.873099 6.780804 2.448026 3.603976 42 H 5.505858 3.932947 4.528611 2.538404 3.749453 26 27 28 29 30 26 C 0.000000 27 C 1.392253 0.000000 28 C 2.432273 1.398446 0.000000 29 C 2.807216 2.414503 1.398696 0.000000 30 C 2.423348 2.781200 2.425059 1.405339 0.000000 31 C 1.403599 2.406960 2.795560 2.419382 1.385890 32 H 2.153871 3.388857 3.880824 3.404230 2.146095 33 H 3.415509 3.866490 3.398122 2.146047 1.085504 34 O 4.167880 3.695976 2.447229 1.363830 2.342814 35 C 5.056110 4.231530 2.834679 2.389106 3.649650 36 H 5.116745 4.163958 2.825955 2.720340 4.027127 37 H 5.115894 4.163966 2.826642 2.720003 4.025408 38 H 6.030561 5.291310 3.901293 3.264320 4.355079 39 H 3.405676 2.149881 1.083797 2.167926 3.416095 40 H 2.150428 1.087666 2.147539 3.395387 3.868850 41 H 2.163006 2.623579 4.020287 4.823101 4.585265 42 H 3.985433 4.708904 6.056595 6.702980 6.212416 31 32 33 34 35 31 C 0.000000 32 H 1.085280 0.000000 33 H 2.160287 2.495331 0.000000 34 O 3.624252 4.488085 2.525504 0.000000 35 C 4.806578 5.760794 3.942630 1.418852 0.000000 36 H 5.046296 6.040687 4.448696 2.089148 1.098076 37 H 5.044713 6.037179 4.445723 2.089059 1.098032 38 H 5.625210 6.500928 4.406687 2.013283 1.091460 39 H 3.879213 4.964443 4.302024 2.743035 2.550171 40 H 3.395928 4.290870 4.954085 4.586049 4.884464 41 H 3.439615 3.785546 5.555018 6.177856 6.847141 42 H 4.923262 4.857003 7.029875 8.047612 8.820426 36 37 38 39 40 36 H 0.000000 37 H 1.789628 0.000000 38 H 1.785616 1.785606 0.000000 39 H 2.345939 2.346881 3.634137 0.000000 40 H 4.683599 4.683679 5.973139 2.458555 0.000000 41 H 6.755602 6.738855 7.894289 4.680283 2.364919 42 H 8.618313 8.867735 9.835519 6.746826 4.474578 41 42 41 H 0.000000 42 H 2.341262 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 -1.309117 0.216920 0.326568 2 8 0 0.077055 0.441339 0.082906 3 6 0 0.856213 -0.663908 0.548003 4 8 0 0.473185 -1.864414 -0.098148 5 6 0 -0.896421 -2.212007 0.117496 6 6 0 -1.767824 -1.062945 -0.377678 7 1 0 -1.604223 -0.945028 -1.461517 8 8 0 -3.137765 -1.304881 -0.105671 9 6 0 -3.983180 -0.267502 -0.634960 10 6 0 -3.616572 1.075889 0.030830 11 6 0 -2.131123 1.387486 -0.178894 12 8 0 -1.862886 2.601623 0.514041 13 1 0 -0.915125 2.783962 0.406366 14 1 0 -1.942960 1.516759 -1.257145 15 1 0 -3.780730 0.987359 1.116289 16 8 0 -4.433697 2.089807 -0.522100 17 1 0 -4.049870 2.930716 -0.220311 18 1 0 -3.822436 -0.186498 -1.719667 19 8 0 -5.303726 -0.652842 -0.493730 20 6 0 -5.825904 -0.694098 0.832069 21 1 0 -6.784717 -1.211764 0.756981 22 1 0 -5.168882 -1.252933 1.508051 23 1 0 -5.998010 0.315143 1.226058 24 1 0 -1.091173 -2.396103 1.186177 25 1 0 -1.078912 -3.135799 -0.436270 26 6 0 2.303354 -0.389799 0.252772 27 6 0 3.219387 -0.198284 1.283584 28 6 0 4.565577 0.071594 1.017895 29 6 0 5.000151 0.150475 -0.309235 30 6 0 4.082261 -0.042415 -1.355777 31 6 0 2.751504 -0.308641 -1.074882 32 1 0 2.045034 -0.462009 -1.884332 33 1 0 4.442913 0.021209 -2.377639 34 8 0 6.283820 0.406544 -0.692187 35 6 0 7.259694 0.607540 0.317967 36 1 0 7.017500 1.474801 0.946435 37 1 0 7.369590 -0.279828 0.955286 38 1 0 8.198875 0.793373 -0.206142 39 1 0 5.253891 0.214028 1.842852 40 1 0 2.888557 -0.259259 2.317920 41 1 0 0.682960 -0.769903 1.634235 42 1 0 -1.478172 0.102539 1.410934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8454266 0.1072851 0.1009425 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 1895.5164381775 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-13362/513758/Gau-18774.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000677 -0.000013 -0.000020 Ang= -0.08 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) = -1110.13458806 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018520 0.000000723 -0.000034567 2 8 0.000036333 -0.000002023 0.000016867 3 6 -0.000050083 -0.000031772 0.000000755 4 8 0.000019114 0.000013897 0.000000780 5 6 -0.000017603 0.000009651 -0.000023561 6 6 0.000007898 -0.000001200 -0.000006776 7 1 -0.000000138 0.000006506 0.000002509 8 8 -0.000033465 0.000004528 -0.000007397 9 6 0.000040389 0.000013685 0.000004837 10 6 -0.000021565 -0.000006518 -0.000001084 11 6 0.000011294 -0.000000345 0.000009375 12 8 0.000004180 0.000005978 0.000000074 13 1 0.000001964 -0.000000694 -0.000001265 14 1 -0.000006480 0.000003058 -0.000000127 15 1 -0.000002442 -0.000012174 0.000001393 16 8 0.000009997 0.000013248 0.000025226 17 1 0.000002601 -0.000010803 -0.000015894 18 1 -0.000012119 0.000004376 0.000004831 19 8 0.000012242 -0.000015896 0.000013693 20 6 0.000003670 0.000011998 -0.000008433 21 1 -0.000005821 -0.000003681 -0.000001094 22 1 -0.000001693 -0.000002912 0.000001390 23 1 0.000002483 -0.000005372 -0.000002986 24 1 0.000003121 -0.000001686 -0.000001398 25 1 0.000003929 -0.000001211 0.000001490 26 6 -0.000018754 0.000029182 0.000013367 27 6 0.000010420 -0.000013478 0.000040395 28 6 0.000016291 -0.000019746 -0.000045527 29 6 -0.000007747 0.000038879 0.000011115 30 6 0.000007111 -0.000008085 0.000005691 31 6 0.000005581 -0.000018284 -0.000015262 32 1 -0.000002859 0.000000178 -0.000001614 33 1 -0.000000423 0.000000380 0.000003637 34 8 -0.000009236 -0.000010463 -0.000003166 35 6 0.000008175 0.000004860 0.000010833 36 1 -0.000001218 -0.000001623 0.000002911 37 1 -0.000001001 0.000000559 -0.000003519 38 1 -0.000000083 0.000000036 0.000000441 39 1 -0.000003579 0.000002668 0.000004818 40 1 -0.000000764 0.000002544 -0.000006804 41 1 0.000000021 0.000004010 -0.000001441 42 1 0.000008775 -0.000002975 0.000005487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050083 RMS 0.000013793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036667 RMS 0.000006878 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 2 3 4 5 6 7 8 9 DE= -6.37D-07 DEPred=-3.28D-07 R= 1.94D+00 Trust test= 1.94D+00 RLast= 9.93D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00298 0.00565 0.00648 0.00750 0.01044 Eigenvalues --- 0.01123 0.01335 0.01475 0.01547 0.01599 Eigenvalues --- 0.01877 0.01913 0.02278 0.02647 0.02694 Eigenvalues --- 0.02786 0.02808 0.02825 0.02838 0.02841 Eigenvalues --- 0.02847 0.02855 0.03166 0.03964 0.04333 Eigenvalues --- 0.04786 0.04953 0.05045 0.05356 0.05587 Eigenvalues --- 0.05798 0.06000 0.06375 0.06480 0.06801 Eigenvalues --- 0.06899 0.07006 0.07200 0.07534 0.09253 Eigenvalues --- 0.09877 0.10039 0.10052 0.10664 0.10696 Eigenvalues --- 0.11074 0.11274 0.11524 0.12457 0.14253 Eigenvalues --- 0.15201 0.15625 0.15934 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16014 0.16018 Eigenvalues --- 0.16031 0.16085 0.16156 0.17052 0.18130 Eigenvalues --- 0.18925 0.19836 0.20701 0.20973 0.22007 Eigenvalues --- 0.22835 0.23045 0.23842 0.24785 0.24995 Eigenvalues --- 0.25350 0.27347 0.27635 0.28057 0.28679 Eigenvalues --- 0.28952 0.30931 0.31257 0.31441 0.31657 Eigenvalues --- 0.31735 0.31840 0.31857 0.31893 0.31958 Eigenvalues --- 0.31994 0.32047 0.32073 0.32103 0.32148 Eigenvalues --- 0.32890 0.33284 0.33313 0.33428 0.34184 Eigenvalues --- 0.34401 0.37186 0.39370 0.39827 0.40851 Eigenvalues --- 0.42307 0.42933 0.43197 0.44163 0.44570 Eigenvalues --- 0.46439 0.50027 0.50286 0.50433 0.54115 Eigenvalues --- 0.56095 0.56612 0.59064 0.59360 0.60120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.37409491D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.47050 -0.38200 -0.18250 0.09544 0.01025 RFO-DIIS coefs: -0.01170 0.00000 Iteration 1 RMS(Cart)= 0.00115321 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69325 0.00002 0.00009 -0.00002 0.00007 2.69331 R2 2.89346 0.00001 -0.00017 0.00010 -0.00007 2.89339 R3 2.86679 -0.00001 -0.00001 -0.00003 -0.00004 2.86675 R4 2.08514 0.00000 0.00005 -0.00003 0.00002 2.08516 R5 2.70236 -0.00003 0.00003 -0.00010 -0.00007 2.70229 R6 2.67611 0.00003 0.00024 -0.00009 0.00015 2.67625 R7 2.83869 0.00002 -0.00007 0.00009 0.00002 2.83871 R8 2.08825 -0.00000 -0.00001 -0.00000 -0.00002 2.08824 R9 2.70115 0.00002 -0.00004 0.00007 0.00003 2.70118 R10 2.88137 -0.00001 -0.00007 -0.00000 -0.00007 2.88131 R11 2.08205 0.00000 0.00002 -0.00000 0.00001 2.08206 R12 2.06435 0.00000 0.00004 -0.00004 -0.00000 2.06435 R13 2.08331 0.00001 -0.00002 0.00002 -0.00001 2.08331 R14 2.67866 -0.00001 0.00028 -0.00021 0.00008 2.67873 R15 2.71952 -0.00004 -0.00009 -0.00004 -0.00013 2.71939 R16 2.91678 0.00001 -0.00004 0.00007 0.00003 2.91682 R17 2.07783 0.00001 0.00007 -0.00004 0.00003 2.07786 R18 2.61321 -0.00000 0.00001 0.00002 0.00002 2.61323 R19 2.89544 -0.00000 0.00002 -0.00002 -0.00000 2.89544 R20 2.08128 0.00001 0.00002 -0.00000 0.00002 2.08130 R21 2.67345 -0.00001 0.00004 -0.00005 -0.00001 2.67344 R22 2.68995 -0.00001 -0.00006 0.00001 -0.00004 2.68991 R23 2.08277 0.00001 0.00004 -0.00002 0.00002 2.08279 R24 1.83517 -0.00000 0.00006 -0.00004 0.00002 1.83518 R25 1.83754 -0.00000 0.00004 -0.00003 0.00001 1.83754 R26 2.69385 0.00001 -0.00005 0.00004 -0.00001 2.69384 R27 2.06399 -0.00000 0.00002 -0.00002 -0.00001 2.06399 R28 2.07089 0.00000 0.00003 -0.00003 -0.00000 2.07089 R29 2.07303 0.00000 0.00004 -0.00003 0.00001 2.07304 R30 2.63098 0.00002 0.00017 -0.00009 0.00008 2.63106 R31 2.65242 -0.00002 -0.00001 -0.00004 -0.00005 2.65237 R32 2.64268 -0.00002 0.00003 -0.00007 -0.00004 2.64264 R33 2.05539 0.00000 0.00003 -0.00003 0.00000 2.05539 R34 2.64315 0.00003 0.00016 -0.00006 0.00010 2.64325 R35 2.04808 -0.00000 0.00002 -0.00002 -0.00001 2.04807 R36 2.65571 -0.00001 -0.00001 -0.00003 -0.00004 2.65567 R37 2.57727 0.00001 -0.00000 0.00001 0.00001 2.57728 R38 2.61895 0.00001 0.00018 -0.00012 0.00007 2.61902 R39 2.05131 0.00000 0.00001 -0.00001 0.00000 2.05131 R40 2.05088 0.00000 0.00003 -0.00003 0.00000 2.05089 R41 2.68124 0.00001 -0.00000 0.00001 0.00001 2.68125 R42 2.07506 0.00000 0.00004 -0.00003 0.00001 2.07507 R43 2.07498 -0.00000 0.00004 -0.00005 -0.00001 2.07497 R44 2.06256 0.00000 0.00001 -0.00001 -0.00000 2.06256 A1 1.92236 0.00000 0.00017 -0.00009 0.00008 1.92244 A2 1.92681 -0.00000 -0.00008 -0.00000 -0.00008 1.92674 A3 1.91066 -0.00000 -0.00008 0.00001 -0.00007 1.91059 A4 1.90646 -0.00000 0.00010 -0.00005 0.00005 1.90651 A5 1.89595 0.00000 -0.00012 0.00007 -0.00005 1.89591 A6 1.90118 0.00001 0.00000 0.00006 0.00007 1.90125 A7 1.93117 0.00001 0.00002 0.00006 0.00008 1.93125 A8 1.93846 -0.00001 0.00001 -0.00004 -0.00003 1.93843 A9 1.89647 0.00001 0.00006 0.00001 0.00006 1.89653 A10 1.88431 -0.00000 0.00003 0.00002 0.00005 1.88436 A11 1.90242 0.00000 -0.00009 0.00003 -0.00006 1.90236 A12 1.90158 -0.00001 -0.00009 -0.00000 -0.00009 1.90149 A13 1.94092 0.00000 0.00009 -0.00002 0.00007 1.94099 A14 1.97847 0.00001 -0.00001 0.00006 0.00005 1.97852 A15 1.89162 -0.00000 -0.00012 0.00007 -0.00005 1.89157 A16 1.93514 0.00000 0.00005 -0.00003 0.00002 1.93516 A17 1.86422 -0.00000 -0.00005 0.00004 -0.00000 1.86422 A18 1.91761 0.00000 -0.00006 0.00005 -0.00001 1.91760 A19 1.95755 0.00001 0.00015 -0.00008 0.00007 1.95762 A20 1.89744 -0.00000 0.00003 -0.00005 -0.00002 1.89743 A21 1.88530 -0.00000 0.00003 -0.00007 -0.00004 1.88526 A22 1.89475 0.00000 0.00029 -0.00013 0.00016 1.89491 A23 1.92191 0.00000 -0.00026 0.00014 -0.00013 1.92178 A24 1.89133 -0.00000 0.00008 -0.00004 0.00004 1.89137 A25 1.94056 0.00000 0.00001 -0.00001 -0.00000 1.94055 A26 1.92872 -0.00000 -0.00014 0.00011 -0.00002 1.92870 A27 1.95427 0.00000 0.00007 -0.00001 0.00006 1.95433 A28 1.90627 0.00000 -0.00002 0.00007 0.00005 1.90632 A29 1.90715 0.00000 0.00018 -0.00011 0.00007 1.90722 A30 1.89923 -0.00001 -0.00001 -0.00004 -0.00005 1.89918 A31 1.90360 -0.00001 0.00008 -0.00010 -0.00003 1.90357 A32 2.01008 0.00000 -0.00010 0.00006 -0.00003 2.01005 A33 1.83474 0.00000 -0.00011 0.00010 -0.00000 1.83474 A34 1.92648 -0.00000 -0.00002 0.00002 0.00000 1.92648 A35 1.89627 0.00000 -0.00007 0.00010 0.00003 1.89630 A36 1.89441 -0.00000 0.00014 -0.00017 -0.00003 1.89438 A37 1.87104 -0.00000 0.00008 -0.00006 0.00002 1.87106 A38 1.93983 0.00000 -0.00009 0.00008 -0.00002 1.93981 A39 1.93554 -0.00000 -0.00004 0.00004 -0.00000 1.93554 A40 1.89947 -0.00000 0.00003 -0.00001 0.00001 1.89949 A41 1.97560 0.00000 -0.00009 0.00003 -0.00006 1.97554 A42 1.90071 0.00000 0.00006 -0.00001 0.00005 1.90075 A43 1.86452 0.00000 0.00008 -0.00004 0.00004 1.86456 A44 1.89999 0.00000 -0.00008 0.00004 -0.00005 1.89994 A45 1.92200 -0.00000 0.00001 0.00000 0.00001 1.92201 A46 1.86511 -0.00000 -0.00005 0.00002 -0.00002 1.86509 A47 1.84471 0.00001 -0.00010 0.00013 0.00003 1.84474 A48 2.04076 0.00003 0.00005 0.00005 0.00011 2.04087 A49 1.84558 0.00000 -0.00006 0.00007 0.00001 1.84559 A50 1.94855 -0.00000 -0.00001 0.00002 0.00001 1.94856 A51 1.94429 0.00001 0.00007 -0.00001 0.00007 1.94436 A52 1.90395 0.00000 0.00005 -0.00002 0.00004 1.90399 A53 1.89970 -0.00001 -0.00003 -0.00004 -0.00006 1.89964 A54 1.91949 -0.00001 -0.00003 -0.00002 -0.00006 1.91944 A55 2.10998 0.00000 -0.00005 0.00004 -0.00001 2.10997 A56 2.09907 0.00000 0.00006 -0.00004 0.00002 2.09909 A57 2.07408 -0.00000 -0.00001 0.00000 -0.00001 2.07407 A58 2.11676 0.00000 0.00001 -0.00001 0.00000 2.11677 A59 2.09007 -0.00001 -0.00003 -0.00003 -0.00005 2.09002 A60 2.07635 0.00001 0.00002 0.00003 0.00005 2.07640 A61 2.08316 -0.00000 -0.00004 0.00003 -0.00000 2.08316 A62 2.08531 0.00001 0.00007 -0.00002 0.00005 2.08536 A63 2.11471 -0.00001 -0.00003 -0.00001 -0.00005 2.11467 A64 2.08969 -0.00000 0.00005 -0.00006 -0.00000 2.08968 A65 2.17663 0.00001 -0.00009 0.00009 -0.00000 2.17663 A66 2.01687 -0.00000 0.00004 -0.00003 0.00001 2.01687 A67 2.09739 0.00000 -0.00004 0.00004 -0.00000 2.09739 A68 2.06688 -0.00000 0.00010 -0.00009 0.00002 2.06689 A69 2.11892 0.00000 -0.00006 0.00005 -0.00002 2.11890 A70 2.10529 0.00000 0.00002 -0.00001 0.00001 2.10531 A71 2.08228 -0.00000 0.00006 -0.00004 0.00002 2.08230 A72 2.09559 -0.00000 -0.00008 0.00005 -0.00003 2.09556 A73 2.06469 0.00002 0.00004 0.00006 0.00010 2.06478 A74 1.94729 0.00000 0.00002 0.00001 0.00003 1.94731 A75 1.94721 -0.00000 -0.00001 -0.00001 -0.00002 1.94719 A76 1.84843 0.00000 -0.00004 0.00004 -0.00000 1.84842 A77 1.90514 -0.00000 -0.00004 0.00003 -0.00001 1.90513 A78 1.90726 -0.00000 0.00002 -0.00004 -0.00002 1.90723 A79 1.90730 0.00000 0.00007 -0.00003 0.00003 1.90733 D1 -1.02685 -0.00000 0.00033 -0.00021 0.00012 -1.02673 D2 -3.13368 -0.00000 0.00014 -0.00008 0.00006 -3.13362 D3 1.05673 -0.00000 0.00024 -0.00017 0.00007 1.05680 D4 0.99224 0.00000 -0.00003 0.00006 0.00003 0.99227 D5 -1.05512 0.00000 -0.00031 0.00023 -0.00008 -1.05520 D6 3.11443 0.00000 -0.00016 0.00009 -0.00007 3.11436 D7 3.11125 -0.00000 0.00004 -0.00003 0.00001 3.11126 D8 1.06388 -0.00000 -0.00023 0.00014 -0.00010 1.06379 D9 -1.04975 -0.00000 -0.00008 -0.00000 -0.00009 -1.04983 D10 -1.10027 0.00000 0.00003 0.00006 0.00009 -1.10017 D11 3.13556 0.00000 -0.00024 0.00023 -0.00002 3.13554 D12 1.02193 0.00000 -0.00009 0.00009 -0.00001 1.02192 D13 3.08817 0.00000 0.00031 -0.00017 0.00015 3.08832 D14 -1.12480 0.00000 0.00037 -0.00021 0.00016 -1.12463 D15 1.01921 0.00000 0.00036 -0.00020 0.00017 1.01938 D16 0.97187 0.00000 0.00009 -0.00002 0.00007 0.97193 D17 3.04209 0.00000 0.00014 -0.00006 0.00008 3.04217 D18 -1.09710 0.00000 0.00014 -0.00005 0.00009 -1.09701 D19 -1.09655 0.00000 0.00017 -0.00011 0.00006 -1.09649 D20 0.97367 -0.00000 0.00023 -0.00016 0.00007 0.97375 D21 3.11768 0.00000 0.00022 -0.00014 0.00008 3.11775 D22 1.03568 -0.00001 -0.00037 0.00010 -0.00027 1.03541 D23 3.12814 -0.00001 -0.00044 0.00012 -0.00032 3.12783 D24 -1.04808 0.00000 -0.00028 0.00011 -0.00017 -1.04824 D25 -1.04826 0.00001 -0.00005 0.00014 0.00009 -1.04816 D26 -3.13717 0.00000 -0.00006 0.00013 0.00007 -3.13710 D27 1.02514 0.00000 -0.00006 0.00014 0.00008 1.02522 D28 1.98701 0.00001 0.00101 0.00057 0.00158 1.98859 D29 -1.14280 0.00001 0.00085 0.00053 0.00138 -1.14141 D30 -2.18143 0.00001 0.00100 0.00055 0.00155 -2.17988 D31 0.97195 0.00000 0.00084 0.00050 0.00135 0.97330 D32 -0.08465 0.00000 0.00089 0.00055 0.00144 -0.08321 D33 3.06872 -0.00000 0.00073 0.00051 0.00124 3.06997 D34 1.01302 -0.00000 0.00025 -0.00013 0.00012 1.01314 D35 -1.09304 -0.00000 0.00037 -0.00021 0.00015 -1.09289 D36 3.12555 0.00000 0.00033 -0.00016 0.00017 3.12571 D37 -0.95875 -0.00000 -0.00020 0.00006 -0.00013 -0.95889 D38 1.09082 0.00000 0.00021 -0.00016 0.00005 1.09087 D39 -3.06937 -0.00000 0.00010 -0.00005 0.00005 -3.06932 D40 1.15816 -0.00000 -0.00025 0.00010 -0.00015 1.15801 D41 -3.07545 0.00000 0.00016 -0.00012 0.00004 -3.07542 D42 -0.95246 -0.00000 0.00005 -0.00002 0.00003 -0.95243 D43 -3.01254 -0.00000 -0.00015 0.00001 -0.00013 -3.01267 D44 -0.96296 0.00000 0.00026 -0.00021 0.00005 -0.96291 D45 1.16003 -0.00000 0.00015 -0.00010 0.00005 1.16008 D46 1.11145 0.00000 0.00016 -0.00011 0.00005 1.11150 D47 -3.08277 -0.00000 0.00004 -0.00012 -0.00008 -3.08285 D48 -0.98173 -0.00000 0.00006 -0.00010 -0.00004 -0.98177 D49 -1.07251 0.00000 -0.00014 0.00017 0.00003 -1.07248 D50 1.00857 -0.00000 0.00004 0.00003 0.00007 1.00863 D51 3.00306 0.00000 0.00000 0.00007 0.00008 3.00313 D52 0.98788 -0.00000 -0.00010 -0.00008 -0.00017 0.98771 D53 -1.05904 0.00000 -0.00014 -0.00007 -0.00022 -1.05926 D54 3.11783 0.00000 -0.00013 -0.00008 -0.00021 3.11762 D55 -1.09539 -0.00000 -0.00034 0.00008 -0.00027 -1.09566 D56 3.14086 -0.00000 -0.00039 0.00008 -0.00031 3.14055 D57 1.03455 -0.00000 -0.00038 0.00007 -0.00031 1.03424 D58 3.13063 -0.00001 -0.00020 -0.00002 -0.00022 3.13041 D59 1.08370 -0.00000 -0.00025 -0.00002 -0.00027 1.08344 D60 -1.02261 -0.00000 -0.00024 -0.00003 -0.00026 -1.02287 D61 1.21521 -0.00000 -0.00047 0.00021 -0.00026 1.21495 D62 -0.93129 -0.00000 -0.00036 0.00010 -0.00027 -0.93156 D63 -3.02672 0.00000 -0.00033 0.00012 -0.00021 -3.02693 D64 -0.95626 0.00000 0.00014 0.00000 0.00014 -0.95611 D65 -3.09499 0.00000 0.00019 0.00000 0.00019 -3.09480 D66 1.11316 0.00000 0.00018 0.00000 0.00018 1.11334 D67 1.10620 0.00000 0.00010 0.00009 0.00019 1.10640 D68 -1.03253 0.00000 0.00015 0.00009 0.00024 -1.03229 D69 -3.10757 0.00000 0.00014 0.00009 0.00023 -3.10734 D70 -3.05921 0.00000 0.00004 0.00015 0.00019 -3.05901 D71 1.08525 0.00000 0.00009 0.00015 0.00024 1.08549 D72 -0.98979 0.00000 0.00008 0.00015 0.00023 -0.98956 D73 -2.94015 -0.00001 -0.00071 -0.00017 -0.00087 -2.94102 D74 -0.81836 -0.00001 -0.00070 -0.00021 -0.00090 -0.81927 D75 1.26120 -0.00001 -0.00069 -0.00021 -0.00089 1.26031 D76 1.01886 0.00000 -0.00078 0.00016 -0.00061 1.01825 D77 3.10920 -0.00000 -0.00074 0.00013 -0.00061 3.10859 D78 -1.11331 -0.00000 -0.00079 0.00016 -0.00064 -1.11394 D79 -2.93839 -0.00000 -0.00045 0.00007 -0.00038 -2.93876 D80 -0.86988 -0.00000 -0.00042 0.00010 -0.00032 -0.87020 D81 1.28366 -0.00000 -0.00042 0.00008 -0.00034 1.28332 D82 -3.12947 -0.00000 -0.00025 0.00002 -0.00023 -3.12970 D83 0.01311 -0.00000 -0.00025 0.00001 -0.00024 0.01287 D84 0.00050 -0.00000 -0.00009 0.00006 -0.00003 0.00047 D85 -3.14010 -0.00000 -0.00009 0.00005 -0.00004 -3.14014 D86 3.12990 0.00000 0.00025 -0.00002 0.00024 3.13014 D87 -0.01731 0.00000 0.00030 -0.00002 0.00028 -0.01704 D88 -0.00014 0.00000 0.00010 -0.00006 0.00004 -0.00010 D89 3.13583 0.00000 0.00014 -0.00006 0.00008 3.13590 D90 -0.00014 0.00000 -0.00002 0.00001 -0.00002 -0.00016 D91 -3.13972 -0.00000 -0.00018 0.00005 -0.00014 -3.13986 D92 3.14048 -0.00000 -0.00002 0.00001 -0.00001 3.14046 D93 0.00089 -0.00000 -0.00018 0.00005 -0.00013 0.00076 D94 -0.00058 0.00000 0.00013 -0.00007 0.00006 -0.00053 D95 -3.14123 -0.00000 0.00000 -0.00006 -0.00006 -3.14129 D96 3.13897 0.00000 0.00029 -0.00011 0.00018 3.13915 D97 -0.00168 0.00000 0.00017 -0.00010 0.00007 -0.00162 D98 0.00094 -0.00000 -0.00012 0.00007 -0.00005 0.00089 D99 -3.13915 -0.00000 -0.00008 0.00003 -0.00004 -3.13919 D100 -3.14151 0.00000 -0.00001 0.00006 0.00006 -3.14146 D101 0.00158 0.00000 0.00004 0.00002 0.00006 0.00164 D102 0.00169 0.00001 0.00105 -0.00011 0.00094 0.00263 D103 -3.13899 0.00000 0.00093 -0.00010 0.00083 -3.13816 D104 -0.00058 -0.00000 0.00001 -0.00001 -0.00000 -0.00058 D105 -3.13650 -0.00000 -0.00004 -0.00000 -0.00004 -3.13654 D106 3.13947 0.00000 -0.00004 0.00003 -0.00000 3.13946 D107 0.00354 -0.00000 -0.00008 0.00004 -0.00004 0.00350 D108 -1.06838 -0.00000 -0.00098 0.00010 -0.00088 -1.06926 D109 1.06775 -0.00000 -0.00104 0.00014 -0.00089 1.06686 D110 3.14128 -0.00000 -0.00099 0.00012 -0.00087 3.14042 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005519 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-6.742398D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026873 -0.041988 -0.008294 2 8 0 -0.028084 -0.136420 1.413813 3 6 0 1.308406 -0.113982 1.921908 4 8 0 1.974633 1.078900 1.549312 5 6 0 2.073616 1.254507 0.134195 6 6 0 0.665442 1.250110 -0.450444 7 1 0 0.112267 2.106257 -0.030468 8 8 0 0.698050 1.325929 -1.865563 9 6 0 -0.622945 1.401210 -2.431371 10 6 0 -1.407850 0.124737 -2.061271 11 6 0 -1.447535 -0.055012 -0.540170 12 8 0 -2.129500 -1.278614 -0.287388 13 1 0 -2.128294 -1.408144 0.675072 14 1 0 -2.002774 0.787263 -0.096268 15 1 0 -0.879647 -0.746953 -2.478627 16 8 0 -2.713081 0.228012 -2.597132 17 1 0 -3.222139 -0.494016 -2.190842 18 1 0 -1.145256 2.276365 -2.018670 19 8 0 -0.513892 1.652244 -3.786876 20 6 0 0.003603 0.600909 -4.598662 21 1 0 0.208629 1.051662 -5.572171 22 1 0 0.935060 0.194621 -4.188489 23 1 0 -0.731038 -0.203403 -4.728319 24 1 0 2.670493 0.447856 -0.320741 25 1 0 2.585515 2.205277 -0.031160 26 6 0 1.254255 -0.196087 3.420865 27 6 0 1.753049 -1.307885 4.094365 28 6 0 1.694075 -1.399099 5.488564 29 6 0 1.123037 -0.352932 6.220649 30 6 0 0.617924 0.773298 5.548793 31 6 0 0.683960 0.847425 4.166428 32 1 0 0.297606 1.720057 3.649629 33 1 0 0.181405 1.573719 6.137943 34 8 0 1.009471 -0.327443 7.579509 35 6 0 1.504745 -1.433869 8.316855 36 1 0 0.984374 -2.363006 8.049090 37 1 0 2.583927 -1.568952 8.165907 38 1 0 1.313680 -1.203516 9.366479 39 1 0 2.092703 -2.277311 5.982982 40 1 0 2.199370 -2.124533 3.531425 41 1 0 1.850421 -0.976471 1.493585 42 1 0 0.522425 -0.899396 -0.433329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425240 0.000000 3 C 2.348155 1.429988 0.000000 4 O 2.772824 2.346538 1.416212 0.000000 5 C 2.472500 2.826525 2.377862 1.429402 0.000000 6 C 1.531115 2.424644 2.811085 2.396313 1.524722 7 H 2.152860 2.671188 3.189354 2.649448 2.144641 8 O 2.417883 3.663338 4.097659 3.654047 2.428233 9 C 2.882608 4.183732 4.997696 4.764151 3.724929 10 C 2.479841 3.748089 4.827085 5.038643 4.268144 11 C 1.517018 2.416510 3.696013 4.166885 3.816820 12 O 2.455234 2.935070 4.249299 5.076932 4.925506 13 H 2.597950 2.563963 3.878190 4.876853 5.003829 14 H 2.144664 2.651969 3.981104 4.314250 4.109548 15 H 2.706796 4.031005 4.955091 5.263548 4.422040 16 O 3.740414 4.840424 6.058963 6.315986 5.605918 17 H 3.895840 4.829431 6.130659 6.593122 6.042198 18 H 3.266061 4.341837 5.221338 4.888571 4.005017 19 O 4.169568 5.521096 6.247443 5.915774 4.714679 20 C 4.635270 6.057600 6.688154 6.473872 5.206926 21 H 5.675232 7.090243 7.663514 7.337235 6.006824 22 H 4.295967 5.694122 6.129565 5.897883 4.594047 23 H 4.774991 6.182590 6.956496 6.955113 5.799623 24 H 2.759230 3.260731 2.683359 2.092733 1.101777 25 H 3.446055 3.795049 3.290053 2.034648 1.092404 26 C 3.663901 2.382480 1.502181 2.376394 3.684803 27 C 4.647841 3.424926 2.518468 3.496160 4.727743 28 C 5.917674 4.600411 3.810683 4.662285 5.987900 29 C 6.341823 4.947487 4.309366 4.959511 6.366505 30 C 5.653465 4.282869 3.797147 4.234372 5.627475 31 C 4.327198 3.008629 2.520339 2.927237 4.284363 32 H 4.073142 2.924287 2.714855 2.763120 3.966009 33 H 6.358469 5.028505 4.679041 4.951369 6.302964 34 O 7.663567 6.255303 5.669514 6.266787 7.685550 35 C 8.578537 7.189223 6.532688 7.234255 8.631739 36 H 8.445779 7.071751 6.534943 7.421217 8.770315 37 H 8.715817 7.380076 6.536928 7.152741 8.528818 38 H 9.541101 8.135350 7.523879 8.170336 9.584073 39 H 6.736813 5.473431 4.667701 5.561971 6.832452 40 H 4.671484 3.660385 2.725193 3.773760 4.793214 41 H 2.579367 2.059327 1.105047 2.059875 2.622026 42 H 1.103418 2.072951 2.604185 3.154906 2.714328 6 7 8 9 10 6 C 0.000000 7 H 1.102438 0.000000 8 O 1.417524 2.078372 0.000000 9 C 2.367878 2.608058 1.439039 0.000000 10 C 2.856531 3.218903 2.432278 1.543513 0.000000 11 C 2.485169 2.713644 2.875274 2.525307 1.532199 12 O 3.772629 4.068030 4.155636 3.748043 2.374202 13 H 4.017221 4.227164 4.681688 4.450678 3.218127 14 H 2.731125 2.493485 3.273380 2.780929 2.157340 15 H 3.238686 3.888210 2.676156 2.163963 1.101375 16 O 4.131268 4.254193 3.657380 2.402611 1.414723 17 H 4.602635 4.748357 4.334269 3.225763 1.921273 18 H 2.605985 2.358654 2.079555 1.099558 2.168011 19 O 3.561506 3.835206 2.294936 1.382861 2.471871 20 C 4.250554 4.811058 2.911656 2.393782 2.942327 21 H 5.145886 5.641979 3.748826 3.267770 3.974746 22 H 3.893551 4.649783 2.594613 2.640208 3.165306 23 H 4.728961 5.302405 3.546339 2.804003 2.771081 24 H 2.163484 3.062527 2.654810 4.026211 4.445979 25 H 2.185137 2.475230 2.775034 4.086778 4.939328 26 C 4.174352 4.303094 5.529215 6.350111 6.102749 27 C 5.327430 5.600247 6.600813 7.454513 7.066508 28 C 6.583936 6.726764 7.905759 8.714109 8.303254 29 C 6.876236 6.793065 8.269584 8.999052 8.673164 30 C 6.018343 5.758526 7.435354 8.100435 7.901738 31 C 4.634437 4.418759 6.050957 6.748751 6.609250 32 H 4.143277 3.704944 5.543738 6.158542 6.169927 33 H 6.614065 6.191742 8.023991 8.608710 8.476580 34 O 8.190676 8.039877 9.593748 10.289351 9.949501 35 C 9.207264 9.173292 10.580590 11.317646 10.891188 36 H 9.241126 9.274381 10.582560 11.251350 10.683212 37 H 9.266563 9.316481 10.609772 11.463342 11.108467 38 H 10.139648 10.034969 11.529782 12.236192 11.822202 39 H 7.474539 7.700608 8.748031 9.576408 9.095807 40 H 5.440260 5.911232 6.579295 7.480058 7.024920 41 H 3.184507 3.853197 4.232361 5.213079 4.946311 42 H 2.154326 3.060143 2.652208 3.255278 2.724886 11 12 13 14 15 11 C 0.000000 12 O 1.423438 0.000000 13 H 1.941961 0.971138 0.000000 14 H 1.102165 2.078565 2.330351 0.000000 15 H 2.135156 2.578046 3.455736 3.048093 0.000000 16 O 2.431625 2.818760 3.704903 2.659252 2.079924 17 H 2.463060 2.330793 3.200874 2.741491 2.373619 18 H 2.777167 4.074794 4.668856 2.578447 3.069619 19 O 3.785170 4.842162 5.646348 4.072536 2.757071 20 C 4.359746 5.164283 6.032707 4.932731 2.662970 21 H 5.411897 6.231048 7.109142 5.911491 3.740237 22 H 4.364551 5.174992 5.967179 5.072314 2.665211 23 H 4.251585 4.778456 5.709672 4.904552 2.319191 24 H 4.154416 5.101150 5.240681 4.690949 4.322908 25 H 4.651182 5.868093 5.981269 4.802853 5.168472 26 C 4.796809 5.135445 4.522179 4.893408 6.297697 27 C 5.769951 5.854468 5.173629 6.004769 7.102812 28 C 6.929785 6.927905 6.146568 7.045369 8.397944 29 C 7.239149 7.334196 6.514450 7.139621 8.935513 30 C 6.482877 6.769024 6.004462 6.223742 8.306223 31 C 5.244972 5.680851 5.018559 5.039121 7.010254 32 H 4.873480 5.512074 4.951628 4.493728 6.710259 33 H 7.064235 7.400065 6.638462 6.652408 8.986469 34 O 8.487655 8.523258 7.660597 8.320682 10.242600 35 C 9.437378 9.341565 8.461471 9.381725 11.076986 36 H 9.220435 8.964875 8.060807 9.230065 10.812910 37 H 9.712903 9.682917 8.851186 9.739256 11.223998 38 H 10.348192 10.249794 9.350381 10.222800 12.055110 39 H 7.747477 7.625085 6.837117 7.944924 9.098114 40 H 5.844717 5.834211 5.234562 6.268710 6.891937 41 H 3.982682 4.370689 4.084909 4.526091 4.825393 42 H 2.145959 2.682873 2.917823 3.055333 2.484409 16 17 18 19 20 16 O 0.000000 17 H 0.972386 0.000000 18 H 2.643567 3.466713 0.000000 19 O 2.877561 3.806357 1.978560 0.000000 20 C 3.394929 4.171554 3.283807 1.425518 0.000000 21 H 4.250370 5.058920 3.995030 2.017427 1.092215 22 H 3.980260 4.663380 3.656431 2.094140 1.095867 23 H 2.942205 3.567748 3.696353 2.092102 1.097008 24 H 5.849201 6.253600 4.559205 4.858493 5.043445 25 H 6.210388 6.758643 4.227754 4.900773 5.486561 26 C 7.220520 7.184576 6.438883 7.648150 8.155498 27 C 8.190325 8.057214 7.656122 8.718678 9.070434 28 C 9.351417 9.163058 8.827763 10.010975 10.421606 29 C 9.633617 9.468561 8.941182 10.336868 10.918812 30 C 8.817541 8.732361 7.914197 9.445013 10.167495 31 C 7.594031 7.581027 6.606311 8.083170 8.794912 32 H 7.093127 7.169507 5.875452 7.480958 8.329059 33 H 9.300028 9.231918 8.293617 9.949455 10.782053 34 O 10.850344 10.648664 10.175839 11.637634 12.254855 35 C 11.818081 11.560211 11.296523 12.653036 13.160712 36 H 11.564022 11.226936 11.287997 12.587976 13.027369 37 H 12.129732 11.921751 11.507340 12.760941 13.202295 38 H 12.704018 12.435784 12.156379 13.583304 14.142045 39 H 10.148426 9.911563 9.759445 10.848311 11.163318 40 H 8.199138 8.049577 7.833133 8.670834 8.851426 41 H 6.245822 6.287975 5.647208 6.354793 6.558532 42 H 4.052356 4.156314 3.921724 4.339481 4.457588 21 22 23 24 25 21 H 0.000000 22 H 1.782357 0.000000 23 H 1.780519 1.796029 0.000000 24 H 5.831198 4.246803 5.605470 0.000000 25 H 6.138666 4.904093 6.234145 1.783145 0.000000 26 C 9.139196 7.626061 8.387529 4.052160 4.410814 27 C 10.069488 8.457677 9.232026 4.839161 5.482268 28 C 11.425963 9.836738 10.568612 6.173545 6.652334 29 C 11.911324 10.425225 11.105848 6.769465 6.911468 30 C 11.131974 9.759616 10.411180 6.226586 6.087516 31 C 9.752331 8.384143 9.067689 4.923480 4.804105 32 H 9.246418 8.010580 8.657240 4.797178 4.360983 33 H 11.721777 10.445339 11.048365 7.012683 6.651049 34 O 13.248017 11.779808 12.430905 8.110119 8.174403 35 C 14.169080 12.623793 13.292454 8.916721 9.170649 36 H 14.064156 12.502089 13.071676 8.988772 9.419305 37 H 14.186065 12.588092 13.383377 8.723428 9.024229 38 H 15.148275 13.632142 14.277410 9.920192 10.077354 39 H 12.171826 10.531353 11.269719 6.891828 7.517071 40 H 9.845137 8.159291 8.972257 4.655998 5.620354 41 H 7.532178 5.873271 6.780387 2.448061 3.603989 42 H 5.505705 3.932984 4.527970 2.538101 3.749277 26 27 28 29 30 26 C 0.000000 27 C 1.392297 0.000000 28 C 2.432295 1.398424 0.000000 29 C 2.807243 2.414526 1.398749 0.000000 30 C 2.423366 2.781221 2.425085 1.405320 0.000000 31 C 1.403573 2.406970 2.795576 2.419394 1.385925 32 H 2.153861 3.388884 3.880843 3.404228 2.146108 33 H 3.415514 3.866512 3.398163 2.146042 1.085505 34 O 4.167913 3.695999 2.447281 1.363836 2.342808 35 C 5.056241 4.231661 2.834834 2.389185 3.649686 36 H 5.117504 4.164613 2.826497 2.720813 4.027676 37 H 5.115488 4.163649 2.826456 2.719730 4.024996 38 H 6.030653 5.291421 3.901433 3.264366 4.355066 39 H 3.405720 2.149890 1.083793 2.167941 3.416095 40 H 2.150436 1.087667 2.147551 3.395437 3.868872 41 H 2.163059 2.623618 4.020313 4.823176 4.585352 42 H 3.985603 4.709704 6.057334 6.703342 6.212311 31 32 33 34 35 31 C 0.000000 32 H 1.085282 0.000000 33 H 2.160309 2.495321 0.000000 34 O 3.624278 4.488092 2.525514 0.000000 35 C 4.806666 5.760854 3.942648 1.418857 0.000000 36 H 5.046997 6.041384 4.449162 2.089176 1.098080 37 H 5.044262 6.036689 4.445349 2.089047 1.098028 38 H 5.625250 6.500928 4.406645 2.013283 1.091458 39 H 3.879226 4.964459 4.302034 2.743042 2.550305 40 H 3.395914 4.290869 4.954109 4.586108 4.884656 41 H 3.439669 3.785634 5.555101 6.177937 6.847315 42 H 4.922931 4.856194 7.029525 8.047977 8.821357 36 37 38 39 40 36 H 0.000000 37 H 1.789620 0.000000 38 H 1.785602 1.785622 0.000000 39 H 2.346176 2.346964 3.634277 0.000000 40 H 4.684270 4.683480 5.973323 2.458628 0.000000 41 H 6.756269 6.738616 7.894435 4.680338 2.364869 42 H 8.620151 8.868200 9.836403 6.747849 4.475755 41 42 41 H 0.000000 42 H 2.341476 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 -1.309324 0.216776 0.326758 2 8 0 0.076878 0.441670 0.083501 3 6 0 0.856248 -0.663721 0.547783 4 8 0 0.473336 -1.863905 -0.099204 5 6 0 -0.896238 -2.211860 0.116174 6 6 0 -1.767726 -1.062651 -0.378401 7 1 0 -1.604130 -0.944102 -1.462168 8 8 0 -3.137690 -1.304890 -0.106567 9 6 0 -3.983220 -0.267355 -0.635181 10 6 0 -3.616822 1.075736 0.031371 11 6 0 -2.131376 1.387586 -0.177995 12 8 0 -1.863243 2.601228 0.515801 13 1 0 -0.915361 2.783370 0.408783 14 1 0 -1.943167 1.517621 -1.256159 15 1 0 -3.781144 0.986665 1.116771 16 8 0 -4.433951 2.089845 -0.521191 17 1 0 -4.050757 2.930640 -0.218271 18 1 0 -3.822593 -0.185646 -1.719870 19 8 0 -5.303702 -0.652993 -0.494062 20 6 0 -5.825801 -0.695459 0.831726 21 1 0 -6.784725 -1.212850 0.756195 22 1 0 -5.168829 -1.255054 1.507126 23 1 0 -5.997731 0.313400 1.226781 24 1 0 -1.091041 -2.396567 1.184746 25 1 0 -1.078523 -3.135394 -0.438086 26 6 0 2.303345 -0.389269 0.252598 27 6 0 3.219825 -0.200170 1.283518 28 6 0 4.566007 0.069732 1.017932 29 6 0 5.000186 0.151106 -0.309232 30 6 0 4.081871 -0.039280 -1.355834 31 6 0 2.751075 -0.305566 -1.075012 32 1 0 2.044280 -0.456961 -1.884554 33 1 0 4.442177 0.026287 -2.377695 34 8 0 6.283817 0.407527 -0.692098 35 6 0 7.260416 0.605084 0.318041 36 1 0 7.019594 1.471228 0.948581 37 1 0 7.369516 -0.283842 0.953315 38 1 0 8.199565 0.790969 -0.206101 39 1 0 5.254661 0.210380 1.842906 40 1 0 2.889262 -0.263110 2.317823 41 1 0 0.683052 -0.770581 1.633929 42 1 0 -1.478474 0.101562 1.411030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8455496 0.1072786 0.1009394 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 1895.5066974677 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-13362/513758/Gau-18774.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000439 -0.000008 -0.000008 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) = -1110.13458820 A.U. after 7 cycles NFock= 7 Conv=0.58D-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 -0.000013879 -0.000010167 -0.000001844 2 8 0.000026775 0.000004729 0.000012251 3 6 -0.000033312 0.000004183 -0.000020560 4 8 0.000012117 0.000001901 0.000008932 5 6 -0.000005393 0.000000068 -0.000004956 6 6 0.000007803 0.000003453 -0.000039961 7 1 -0.000003610 0.000000003 0.000005324 8 8 -0.000008894 0.000007886 0.000021601 9 6 0.000021316 0.000002365 -0.000009716 10 6 -0.000017144 -0.000005726 -0.000000974 11 6 0.000005544 0.000001394 0.000002222 12 8 -0.000000604 -0.000005680 0.000006533 13 1 -0.000001321 0.000001263 -0.000006634 14 1 0.000000773 -0.000001516 0.000000809 15 1 -0.000001853 -0.000004933 0.000006068 16 8 0.000005451 0.000004518 0.000015796 17 1 0.000005217 -0.000000474 -0.000011958 18 1 -0.000006372 -0.000002514 0.000000748 19 8 0.000001333 -0.000003860 0.000000820 20 6 -0.000000301 0.000003313 0.000002619 21 1 -0.000002405 0.000001058 0.000000122 22 1 0.000000160 -0.000000799 0.000001528 23 1 -0.000001031 -0.000001777 -0.000000185 24 1 0.000002248 0.000000125 0.000000293 25 1 0.000001576 0.000001579 0.000001877 26 6 -0.000003817 -0.000005923 0.000014984 27 6 0.000002324 0.000007868 0.000015839 28 6 -0.000001953 0.000008596 -0.000016575 29 6 0.000000970 0.000001450 0.000003424 30 6 0.000005628 -0.000003868 -0.000018761 31 6 0.000000321 -0.000007832 0.000008593 32 1 -0.000001390 -0.000000377 -0.000002217 33 1 0.000000015 -0.000000557 0.000003480 34 8 -0.000003062 -0.000000579 -0.000004156 35 6 0.000004673 0.000000395 -0.000003837 36 1 -0.000001231 0.000000239 -0.000000222 37 1 0.000000778 0.000001391 -0.000000632 38 1 -0.000000261 0.000000588 0.000001256 39 1 0.000001571 -0.000000384 0.000004266 40 1 -0.000000551 0.000000770 -0.000002212 41 1 0.000000836 -0.000003929 0.000003271 42 1 0.000000957 0.000001760 0.000002744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039961 RMS 0.000008300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024596 RMS 0.000004123 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 2 3 4 5 6 7 8 9 10 DE= -1.45D-07 DEPred=-6.74D-08 R= 2.15D+00 Trust test= 2.15D+00 RLast= 4.73D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00493 0.00645 0.00755 0.01015 Eigenvalues --- 0.01130 0.01280 0.01472 0.01510 0.01548 Eigenvalues --- 0.01866 0.01917 0.02232 0.02647 0.02723 Eigenvalues --- 0.02786 0.02806 0.02823 0.02837 0.02840 Eigenvalues --- 0.02847 0.02854 0.03167 0.03974 0.04406 Eigenvalues --- 0.04815 0.04954 0.05045 0.05372 0.05627 Eigenvalues --- 0.05805 0.06009 0.06371 0.06476 0.06797 Eigenvalues --- 0.06905 0.07059 0.07201 0.07437 0.09197 Eigenvalues --- 0.10016 0.10054 0.10093 0.10665 0.10688 Eigenvalues --- 0.11073 0.11345 0.11595 0.12486 0.14230 Eigenvalues --- 0.15235 0.15662 0.15837 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16018 0.16020 Eigenvalues --- 0.16060 0.16070 0.16167 0.17123 0.18153 Eigenvalues --- 0.18978 0.19863 0.20731 0.21033 0.22008 Eigenvalues --- 0.22921 0.23246 0.23841 0.24871 0.25042 Eigenvalues --- 0.26029 0.27515 0.27757 0.28087 0.28738 Eigenvalues --- 0.29009 0.31031 0.31306 0.31424 0.31720 Eigenvalues --- 0.31768 0.31849 0.31855 0.31893 0.31956 Eigenvalues --- 0.31998 0.32048 0.32071 0.32105 0.32191 Eigenvalues --- 0.32744 0.33283 0.33313 0.33443 0.33694 Eigenvalues --- 0.35018 0.36643 0.39074 0.39655 0.40564 Eigenvalues --- 0.42350 0.42826 0.43220 0.44236 0.44519 Eigenvalues --- 0.46324 0.50092 0.50292 0.50549 0.54431 Eigenvalues --- 0.56098 0.56543 0.59140 0.59356 0.63796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.08157050D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 2.28236 -1.42061 0.13826 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00127712 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69331 0.00000 0.00007 -0.00004 0.00004 2.69335 R2 2.89339 0.00001 -0.00004 0.00005 0.00001 2.89340 R3 2.86675 -0.00000 -0.00006 0.00003 -0.00003 2.86672 R4 2.08516 -0.00000 0.00002 -0.00002 -0.00000 2.08516 R5 2.70229 -0.00002 -0.00010 -0.00002 -0.00012 2.70217 R6 2.67625 0.00000 0.00014 -0.00005 0.00009 2.67635 R7 2.83871 0.00000 0.00006 -0.00005 0.00000 2.83871 R8 2.08824 0.00000 -0.00002 0.00002 0.00000 2.08824 R9 2.70118 0.00000 0.00005 -0.00004 0.00002 2.70120 R10 2.88131 0.00000 -0.00007 0.00006 -0.00001 2.88130 R11 2.08206 0.00000 0.00001 -0.00001 0.00001 2.08207 R12 2.06435 0.00000 -0.00001 0.00001 0.00001 2.06435 R13 2.08331 0.00000 0.00001 0.00000 0.00001 2.08331 R14 2.67873 -0.00002 0.00002 -0.00004 -0.00003 2.67871 R15 2.71939 -0.00001 -0.00015 0.00006 -0.00009 2.71930 R16 2.91682 0.00001 0.00006 -0.00001 0.00005 2.91687 R17 2.07786 0.00000 0.00004 -0.00002 0.00002 2.07788 R18 2.61323 -0.00001 0.00001 -0.00002 -0.00000 2.61322 R19 2.89544 -0.00000 -0.00001 0.00001 0.00000 2.89544 R20 2.08130 0.00000 0.00002 -0.00002 0.00001 2.08130 R21 2.67344 -0.00001 -0.00003 -0.00000 -0.00003 2.67341 R22 2.68991 0.00000 -0.00004 0.00003 -0.00001 2.68990 R23 2.08279 -0.00000 0.00002 -0.00002 0.00001 2.08280 R24 1.83518 -0.00001 0.00001 -0.00001 -0.00000 1.83518 R25 1.83754 -0.00001 0.00000 -0.00002 -0.00001 1.83753 R26 2.69384 -0.00001 0.00001 -0.00004 -0.00003 2.69380 R27 2.06399 0.00000 -0.00001 0.00001 0.00000 2.06399 R28 2.07089 0.00000 -0.00000 0.00001 0.00001 2.07090 R29 2.07304 0.00000 0.00001 0.00001 0.00001 2.07306 R30 2.63106 -0.00001 0.00007 -0.00004 0.00003 2.63109 R31 2.65237 -0.00001 -0.00006 0.00001 -0.00005 2.65232 R32 2.64264 -0.00002 -0.00006 0.00000 -0.00006 2.64258 R33 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R34 2.64325 -0.00001 0.00010 -0.00006 0.00003 2.64328 R35 2.04807 0.00000 -0.00001 0.00002 0.00001 2.04809 R36 2.65567 -0.00001 -0.00004 0.00001 -0.00003 2.65564 R37 2.57728 -0.00001 0.00002 -0.00004 -0.00003 2.57725 R38 2.61902 -0.00002 0.00004 -0.00003 0.00001 2.61903 R39 2.05131 0.00000 0.00000 0.00000 0.00001 2.05131 R40 2.05089 0.00000 0.00000 0.00001 0.00001 2.05090 R41 2.68125 -0.00000 0.00002 -0.00002 -0.00001 2.68125 R42 2.07507 0.00000 0.00001 0.00000 0.00001 2.07508 R43 2.07497 0.00000 -0.00001 0.00001 0.00000 2.07497 R44 2.06256 0.00000 -0.00000 0.00001 0.00000 2.06256 A1 1.92244 -0.00000 0.00005 -0.00004 0.00001 1.92245 A2 1.92674 0.00000 -0.00008 0.00004 -0.00004 1.92670 A3 1.91059 -0.00000 -0.00007 0.00003 -0.00004 1.91054 A4 1.90651 -0.00000 0.00003 0.00001 0.00004 1.90655 A5 1.89591 0.00000 -0.00003 0.00000 -0.00003 1.89588 A6 1.90125 0.00000 0.00010 -0.00005 0.00005 1.90130 A7 1.93125 0.00000 0.00011 -0.00006 0.00004 1.93130 A8 1.93843 0.00000 -0.00002 0.00005 0.00003 1.93846 A9 1.89653 -0.00000 0.00008 -0.00005 0.00002 1.89655 A10 1.88436 0.00000 0.00004 0.00005 0.00009 1.88445 A11 1.90236 -0.00001 -0.00005 -0.00004 -0.00009 1.90227 A12 1.90149 0.00000 -0.00011 0.00008 -0.00003 1.90146 A13 1.94099 -0.00000 0.00006 -0.00008 -0.00001 1.94098 A14 1.97852 -0.00000 0.00008 -0.00008 -0.00000 1.97851 A15 1.89157 -0.00000 -0.00004 0.00003 -0.00001 1.89156 A16 1.93516 0.00000 0.00001 -0.00001 0.00000 1.93516 A17 1.86422 -0.00000 -0.00001 -0.00004 -0.00004 1.86417 A18 1.91760 0.00000 -0.00000 0.00001 0.00001 1.91761 A19 1.95762 0.00000 0.00007 -0.00001 0.00005 1.95767 A20 1.89743 -0.00000 -0.00003 0.00002 -0.00001 1.89741 A21 1.88526 -0.00000 -0.00006 0.00006 -0.00000 1.88526 A22 1.89491 -0.00000 0.00013 -0.00012 0.00001 1.89492 A23 1.92178 0.00000 -0.00008 0.00006 -0.00002 1.92176 A24 1.89137 0.00000 0.00003 -0.00002 0.00000 1.89137 A25 1.94055 -0.00000 -0.00001 0.00003 0.00001 1.94057 A26 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A27 1.95433 0.00000 0.00007 -0.00001 0.00006 1.95439 A28 1.90632 0.00000 0.00007 0.00002 0.00010 1.90642 A29 1.90722 0.00000 0.00007 -0.00000 0.00007 1.90729 A30 1.89918 -0.00000 -0.00008 0.00008 0.00000 1.89918 A31 1.90357 -0.00001 -0.00006 -0.00004 -0.00010 1.90347 A32 2.01005 0.00000 -0.00003 0.00000 -0.00003 2.01002 A33 1.83474 0.00000 0.00003 -0.00007 -0.00004 1.83470 A34 1.92648 0.00000 0.00001 0.00002 0.00004 1.92652 A35 1.89630 0.00000 0.00006 -0.00000 0.00006 1.89636 A36 1.89438 -0.00001 -0.00007 -0.00002 -0.00009 1.89429 A37 1.87106 -0.00000 0.00000 -0.00004 -0.00003 1.87102 A38 1.93981 0.00001 -0.00000 0.00002 0.00002 1.93983 A39 1.93554 0.00000 0.00000 0.00002 0.00002 1.93556 A40 1.89949 -0.00000 0.00002 -0.00002 0.00000 1.89949 A41 1.97554 0.00000 -0.00005 0.00003 -0.00002 1.97552 A42 1.90075 -0.00000 0.00005 -0.00004 0.00001 1.90076 A43 1.86456 0.00000 0.00002 0.00001 0.00002 1.86458 A44 1.89994 0.00000 -0.00004 0.00002 -0.00002 1.89992 A45 1.92201 -0.00000 0.00001 -0.00001 0.00001 1.92201 A46 1.86509 0.00000 -0.00002 0.00001 -0.00001 1.86508 A47 1.84474 0.00000 0.00006 -0.00001 0.00004 1.84478 A48 2.04087 -0.00000 0.00015 -0.00013 0.00002 2.04088 A49 1.84559 -0.00000 0.00002 -0.00005 -0.00003 1.84556 A50 1.94856 -0.00000 0.00001 -0.00001 0.00000 1.94856 A51 1.94436 0.00000 0.00007 -0.00003 0.00004 1.94439 A52 1.90399 0.00000 0.00004 -0.00000 0.00004 1.90403 A53 1.89964 0.00000 -0.00007 0.00005 -0.00003 1.89961 A54 1.91944 -0.00000 -0.00006 0.00004 -0.00002 1.91941 A55 2.10997 0.00000 -0.00000 0.00001 0.00001 2.10998 A56 2.09909 -0.00001 0.00001 -0.00004 -0.00003 2.09907 A57 2.07407 0.00000 -0.00001 0.00002 0.00001 2.07408 A58 2.11677 -0.00000 0.00001 -0.00001 -0.00001 2.11676 A59 2.09002 -0.00000 -0.00007 0.00003 -0.00003 2.08998 A60 2.07640 0.00000 0.00006 -0.00002 0.00004 2.07644 A61 2.08316 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.08536 0.00000 0.00006 -0.00000 0.00006 2.08542 A63 2.11467 -0.00000 -0.00006 0.00001 -0.00005 2.11462 A64 2.08968 -0.00000 -0.00002 0.00003 0.00001 2.08969 A65 2.17663 -0.00000 0.00002 -0.00007 -0.00005 2.17658 A66 2.01687 0.00000 -0.00000 0.00004 0.00004 2.01691 A67 2.09739 0.00000 0.00001 -0.00002 -0.00001 2.09738 A68 2.06689 -0.00000 -0.00001 0.00000 -0.00001 2.06689 A69 2.11890 0.00000 0.00000 0.00001 0.00001 2.11892 A70 2.10531 -0.00000 0.00001 -0.00002 -0.00000 2.10530 A71 2.08230 -0.00000 0.00001 0.00000 0.00001 2.08231 A72 2.09556 0.00000 -0.00002 0.00001 -0.00000 2.09556 A73 2.06478 -0.00001 0.00013 -0.00017 -0.00005 2.06474 A74 1.94731 -0.00000 0.00003 -0.00003 -0.00000 1.94731 A75 1.94719 -0.00000 -0.00002 0.00001 -0.00001 1.94718 A76 1.84842 0.00000 0.00000 -0.00001 -0.00001 1.84842 A77 1.90513 0.00000 -0.00001 0.00001 0.00000 1.90514 A78 1.90723 -0.00000 -0.00003 0.00002 -0.00001 1.90722 A79 1.90733 0.00000 0.00003 -0.00000 0.00003 1.90736 D1 -1.02673 -0.00000 0.00008 -0.00002 0.00006 -1.02667 D2 -3.13362 0.00000 0.00006 -0.00004 0.00002 -3.13360 D3 1.05680 -0.00000 0.00003 -0.00002 0.00001 1.05681 D4 0.99227 -0.00000 0.00007 -0.00009 -0.00002 0.99225 D5 -1.05520 -0.00000 0.00000 -0.00003 -0.00003 -1.05523 D6 3.11436 -0.00000 -0.00003 0.00001 -0.00002 3.11434 D7 3.11126 -0.00000 0.00003 -0.00006 -0.00003 3.11123 D8 1.06379 -0.00000 -0.00004 0.00000 -0.00004 1.06375 D9 -1.04983 -0.00000 -0.00008 0.00005 -0.00003 -1.04986 D10 -1.10017 -0.00000 0.00015 -0.00011 0.00004 -1.10013 D11 3.13554 0.00000 0.00008 -0.00005 0.00003 3.13557 D12 1.02192 0.00000 0.00005 -0.00000 0.00004 1.02196 D13 3.08832 -0.00000 0.00009 -0.00007 0.00002 3.08834 D14 -1.12463 -0.00000 0.00009 -0.00005 0.00004 -1.12459 D15 1.01938 -0.00000 0.00010 -0.00006 0.00004 1.01942 D16 0.97193 -0.00000 0.00006 -0.00005 0.00000 0.97193 D17 3.04217 -0.00000 0.00006 -0.00004 0.00002 3.04219 D18 -1.09701 0.00000 0.00007 -0.00005 0.00002 -1.09699 D19 -1.09649 -0.00000 0.00002 -0.00004 -0.00002 -1.09651 D20 0.97375 -0.00000 0.00002 -0.00002 -0.00000 0.97374 D21 3.11775 0.00000 0.00003 -0.00003 -0.00000 3.11775 D22 1.03541 0.00000 -0.00030 0.00021 -0.00009 1.03533 D23 3.12783 -0.00000 -0.00032 0.00016 -0.00017 3.12766 D24 -1.04824 -0.00000 -0.00018 0.00006 -0.00012 -1.04836 D25 -1.04816 -0.00000 0.00019 -0.00014 0.00005 -1.04811 D26 -3.13710 -0.00000 0.00014 -0.00008 0.00006 -3.13704 D27 1.02522 0.00000 0.00016 -0.00000 0.00015 1.02537 D28 1.98859 0.00000 0.00170 0.00028 0.00198 1.99057 D29 -1.14141 0.00000 0.00149 0.00024 0.00173 -1.13968 D30 -2.17988 0.00001 0.00169 0.00028 0.00197 -2.17791 D31 0.97330 0.00000 0.00149 0.00024 0.00173 0.97502 D32 -0.08321 0.00000 0.00156 0.00030 0.00187 -0.08134 D33 3.06997 0.00000 0.00136 0.00026 0.00162 3.07159 D34 1.01314 -0.00000 0.00006 -0.00007 -0.00000 1.01313 D35 -1.09289 -0.00000 0.00008 -0.00009 -0.00001 -1.09290 D36 3.12571 -0.00000 0.00012 -0.00009 0.00003 3.12574 D37 -0.95889 0.00000 -0.00014 0.00011 -0.00003 -0.95892 D38 1.09087 -0.00000 -0.00001 -0.00001 -0.00002 1.09085 D39 -3.06932 -0.00000 0.00000 -0.00002 -0.00001 -3.06933 D40 1.15801 0.00000 -0.00016 0.00012 -0.00003 1.15797 D41 -3.07542 -0.00000 -0.00002 0.00000 -0.00002 -3.07544 D42 -0.95243 -0.00000 -0.00001 -0.00000 -0.00001 -0.95244 D43 -3.01267 0.00000 -0.00015 0.00015 -0.00000 -3.01268 D44 -0.96291 -0.00000 -0.00002 0.00002 0.00001 -0.96291 D45 1.16008 -0.00000 -0.00000 0.00002 0.00001 1.16009 D46 1.11150 -0.00000 0.00001 -0.00008 -0.00007 1.11143 D47 -3.08285 -0.00000 -0.00013 0.00005 -0.00008 -3.08292 D48 -0.98177 -0.00000 -0.00010 0.00004 -0.00006 -0.98184 D49 -1.07248 0.00000 0.00010 0.00005 0.00015 -1.07232 D50 1.00863 -0.00000 0.00011 0.00002 0.00013 1.00876 D51 3.00313 0.00000 0.00014 -0.00002 0.00012 3.00325 D52 0.98771 -0.00000 -0.00021 0.00001 -0.00021 0.98751 D53 -1.05926 0.00000 -0.00026 0.00004 -0.00022 -1.05948 D54 3.11762 0.00000 -0.00026 0.00003 -0.00022 3.11740 D55 -1.09566 -0.00000 -0.00030 0.00002 -0.00028 -1.09595 D56 3.14055 -0.00000 -0.00035 0.00005 -0.00030 3.14026 D57 1.03424 0.00000 -0.00034 0.00004 -0.00030 1.03394 D58 3.13041 -0.00000 -0.00028 0.00014 -0.00014 3.13026 D59 1.08344 0.00000 -0.00033 0.00017 -0.00016 1.08328 D60 -1.02287 0.00000 -0.00032 0.00016 -0.00016 -1.02303 D61 1.21495 0.00000 -0.00025 0.00015 -0.00010 1.21485 D62 -0.93156 -0.00000 -0.00027 0.00006 -0.00021 -0.93176 D63 -3.02693 0.00000 -0.00019 0.00015 -0.00004 -3.02697 D64 -0.95611 0.00000 0.00015 0.00000 0.00015 -0.95596 D65 -3.09480 -0.00000 0.00019 -0.00003 0.00016 -3.09464 D66 1.11334 -0.00000 0.00019 -0.00004 0.00015 1.11349 D67 1.10640 0.00000 0.00023 -0.00001 0.00022 1.10661 D68 -1.03229 -0.00000 0.00027 -0.00004 0.00022 -1.03207 D69 -3.10734 -0.00000 0.00027 -0.00005 0.00021 -3.10712 D70 -3.05901 0.00000 0.00023 0.00000 0.00023 -3.05878 D71 1.08549 0.00000 0.00027 -0.00004 0.00024 1.08572 D72 -0.98956 0.00000 0.00027 -0.00004 0.00023 -0.98934 D73 -2.94102 -0.00001 -0.00103 0.00007 -0.00096 -2.94198 D74 -0.81927 -0.00001 -0.00106 0.00009 -0.00097 -0.82023 D75 1.26031 -0.00001 -0.00106 0.00007 -0.00099 1.25932 D76 1.01825 0.00000 -0.00046 0.00017 -0.00029 1.01796 D77 3.10859 -0.00000 -0.00046 0.00017 -0.00028 3.10831 D78 -1.11394 0.00000 -0.00049 0.00020 -0.00029 -1.11423 D79 -2.93876 -0.00000 -0.00036 0.00012 -0.00024 -2.93901 D80 -0.87020 0.00000 -0.00030 0.00008 -0.00021 -0.87041 D81 1.28332 0.00000 -0.00032 0.00011 -0.00022 1.28310 D82 -3.12970 -0.00000 -0.00022 -0.00002 -0.00024 -3.12994 D83 0.01287 -0.00000 -0.00022 -0.00002 -0.00024 0.01263 D84 0.00047 -0.00000 -0.00002 0.00002 0.00000 0.00047 D85 -3.14014 0.00000 -0.00002 0.00002 -0.00000 -3.14014 D86 3.13014 0.00000 0.00023 0.00001 0.00024 3.13038 D87 -0.01704 0.00000 0.00026 0.00002 0.00028 -0.01675 D88 -0.00010 -0.00000 0.00003 -0.00003 -0.00000 -0.00011 D89 3.13590 0.00000 0.00006 -0.00002 0.00004 3.13595 D90 -0.00016 0.00000 -0.00001 0.00001 -0.00000 -0.00016 D91 -3.13986 0.00000 -0.00012 0.00005 -0.00007 -3.13994 D92 3.14046 0.00000 -0.00001 0.00001 -0.00000 3.14046 D93 0.00076 0.00000 -0.00012 0.00005 -0.00007 0.00069 D94 -0.00053 -0.00000 0.00003 -0.00002 0.00001 -0.00052 D95 -3.14129 -0.00000 -0.00007 0.00001 -0.00006 -3.14135 D96 3.13915 -0.00000 0.00015 -0.00007 0.00008 3.13923 D97 -0.00162 -0.00000 0.00004 -0.00003 0.00001 -0.00161 D98 0.00089 0.00000 -0.00003 0.00001 -0.00001 0.00088 D99 -3.13919 0.00000 -0.00004 0.00002 -0.00002 -3.13921 D100 -3.14146 0.00000 0.00007 -0.00002 0.00005 -3.14140 D101 0.00164 0.00000 0.00006 -0.00001 0.00005 0.00169 D102 0.00263 0.00000 0.00082 -0.00019 0.00063 0.00326 D103 -3.13816 0.00000 0.00071 -0.00015 0.00056 -3.13760 D104 -0.00058 -0.00000 -0.00000 0.00002 0.00001 -0.00057 D105 -3.13654 -0.00000 -0.00004 -0.00000 -0.00004 -3.13658 D106 3.13946 0.00000 0.00001 0.00001 0.00001 3.13948 D107 0.00350 -0.00000 -0.00003 -0.00001 -0.00003 0.00347 D108 -1.06926 -0.00000 -0.00076 0.00020 -0.00055 -1.06981 D109 1.06686 -0.00000 -0.00076 0.00020 -0.00056 1.06630 D110 3.14042 0.00000 -0.00074 0.00020 -0.00053 3.13988 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006455 0.001800 NO RMS Displacement 0.001277 0.001200 NO Predicted change in Energy=-3.408653D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027238 -0.042023 -0.008399 2 8 0 -0.028577 -0.136610 1.413717 3 6 0 1.307808 -0.114806 1.921934 4 8 0 1.974684 1.077808 1.549454 5 6 0 2.073866 1.253449 0.134346 6 6 0 0.665735 1.249784 -0.450390 7 1 0 0.112942 2.106170 -0.030386 8 8 0 0.698462 1.325684 -1.865488 9 6 0 -0.622390 1.401550 -2.431433 10 6 0 -1.408077 0.125509 -2.061390 11 6 0 -1.447879 -0.054354 -0.540304 12 8 0 -2.130394 -1.277660 -0.287610 13 1 0 -2.129026 -1.407376 0.674823 14 1 0 -2.002745 0.788149 -0.096359 15 1 0 -0.880456 -0.746515 -2.478793 16 8 0 -2.713216 0.229727 -2.597250 17 1 0 -3.222569 -0.492519 -2.191737 18 1 0 -1.144403 2.276963 -2.018874 19 8 0 -0.513070 1.652471 -3.786935 20 6 0 0.004133 0.600928 -4.598605 21 1 0 0.209195 1.051539 -5.572172 22 1 0 0.935508 0.194457 -4.188417 23 1 0 -0.730687 -0.203246 -4.728166 24 1 0 2.670384 0.446528 -0.320592 25 1 0 2.586288 2.203969 -0.030867 26 6 0 1.253487 -0.196815 3.420893 27 6 0 1.753800 -1.307796 4.094645 28 6 0 1.694937 -1.398777 5.488835 29 6 0 1.122457 -0.353209 6.220683 30 6 0 0.615812 0.772165 5.548581 31 6 0 0.681768 0.846070 4.166197 32 1 0 0.294190 1.718045 3.649193 33 1 0 0.178183 1.572111 6.137558 34 8 0 1.008804 -0.327655 7.579521 35 6 0 1.506242 -1.432979 8.317058 36 1 0 0.987309 -2.363087 8.049848 37 1 0 2.585584 -1.566301 8.165690 38 1 0 1.315213 -1.202565 9.366678 39 1 0 2.094682 -2.276347 5.983505 40 1 0 2.201233 -2.123942 3.531853 41 1 0 1.849539 -0.977529 1.493718 42 1 0 0.521719 -0.899642 -0.433448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425258 0.000000 3 C 2.348154 1.429925 0.000000 4 O 2.772836 2.346549 1.416261 0.000000 5 C 2.472502 2.826539 2.377907 1.429411 0.000000 6 C 1.531122 2.424676 2.811100 2.396309 1.524717 7 H 2.152874 2.671240 3.189356 2.649435 2.144643 8 O 2.417859 3.663342 4.097667 3.654040 2.428228 9 C 2.882569 4.183745 4.997679 4.764143 3.724910 10 C 2.479831 3.748079 4.827075 5.038665 4.268189 11 C 1.517003 2.416481 3.695955 4.166872 3.816831 12 O 2.455204 2.934986 4.249181 5.076879 4.925482 13 H 2.597786 2.563727 3.877866 4.876634 5.003640 14 H 2.144657 2.651952 3.981030 4.314227 4.109561 15 H 2.706869 4.031044 4.955194 5.263721 4.422259 16 O 3.740385 4.840387 6.058907 6.315917 5.605870 17 H 3.896159 4.829860 6.131008 6.593472 6.042457 18 H 3.266155 4.342014 5.221481 4.888726 4.005146 19 O 4.169494 5.521080 6.247403 5.915759 4.714648 20 C 4.635123 6.057479 6.687995 6.473725 5.206766 21 H 5.675153 7.090196 7.663481 7.337247 6.006839 22 H 4.295969 5.694117 6.129489 5.897741 4.593866 23 H 4.774624 6.182242 6.956084 6.954756 5.799267 24 H 2.759223 3.260716 2.683399 2.092745 1.101782 25 H 3.446085 3.795083 3.290085 2.034628 1.092409 26 C 3.663913 2.382450 1.502183 2.376357 3.684790 27 C 4.648574 3.425773 2.518493 3.495411 4.727197 28 C 5.918297 4.601103 3.810674 4.661594 5.987357 29 C 6.341931 4.947597 4.309342 4.959282 6.366319 30 C 5.653002 4.282313 3.797123 4.234734 5.627743 31 C 4.326505 3.007723 2.520302 2.927914 4.284824 32 H 4.071747 2.922546 2.714808 2.764574 3.967019 33 H 6.357705 5.027639 4.679020 4.952015 6.303469 34 O 7.663647 6.255381 5.669479 6.266575 7.685368 35 C 8.579018 7.189740 6.532577 7.233530 8.631099 36 H 8.447010 7.073009 6.535198 7.420902 8.770126 37 H 8.715846 7.380176 6.536363 7.151160 8.527328 38 H 9.541545 8.135823 7.523794 8.169700 9.583502 39 H 6.737778 5.474456 4.667739 5.561076 6.831732 40 H 4.672670 3.661699 2.725192 3.772589 4.792290 41 H 2.579499 2.059336 1.105049 2.059898 2.622114 42 H 1.103418 2.072936 2.604175 3.154888 2.714287 6 7 8 9 10 6 C 0.000000 7 H 1.102442 0.000000 8 O 1.417510 2.078362 0.000000 9 C 2.367875 2.608108 1.438992 0.000000 10 C 2.856574 3.218928 2.432345 1.543541 0.000000 11 C 2.485202 2.713677 2.875308 2.525363 1.532201 12 O 3.772640 4.068050 4.155662 3.748096 2.374221 13 H 4.017125 4.227144 4.681611 4.450713 3.218131 14 H 2.731160 2.493524 3.273420 2.781045 2.157329 15 H 3.238879 3.888360 2.676403 2.164030 1.101378 16 O 4.131203 4.254056 3.657341 2.402544 1.414707 17 H 4.602914 4.748711 4.334372 3.225815 1.921283 18 H 2.606116 2.358850 2.079570 1.099568 2.167968 19 O 3.561499 3.835283 2.294899 1.382859 2.471873 20 C 4.250462 4.811052 2.911580 2.393776 2.942417 21 H 5.145910 5.642065 3.748873 3.267765 3.974757 22 H 3.893500 4.649783 2.594584 2.640286 3.165657 23 H 4.728706 5.302287 3.546127 2.803940 2.771034 24 H 2.163489 3.062538 2.654825 4.026174 4.446041 25 H 2.185175 2.475278 2.775086 4.086833 4.939430 26 C 4.174318 4.303011 5.529183 6.350071 6.102724 27 C 5.327518 5.600309 6.600919 7.454967 7.067432 28 C 6.583959 6.726750 7.905802 8.714498 8.304098 29 C 6.876146 6.792903 8.269498 8.999043 8.673264 30 C 6.018161 5.758239 7.435161 8.099993 7.901009 31 C 4.634232 4.418452 6.050746 6.748192 6.608290 32 H 4.142932 3.704429 5.543382 6.157458 6.168034 33 H 6.613823 6.191366 8.023725 8.607997 8.475355 34 O 8.190572 8.039698 9.593645 10.289321 9.949565 35 C 9.207160 9.173150 10.580499 11.317936 10.891939 36 H 9.241768 9.275179 10.583210 11.252594 10.684948 37 H 9.265688 9.315399 10.608927 11.462907 11.108767 38 H 10.139559 10.034839 11.529699 12.236467 11.822894 39 H 7.474657 7.700691 8.748185 9.577086 9.097174 40 H 5.440407 5.911374 6.579477 7.480823 7.026486 41 H 3.184630 3.853292 4.232497 5.213181 4.946468 42 H 2.154312 3.060140 2.652178 3.255213 2.724930 11 12 13 14 15 11 C 0.000000 12 O 1.423432 0.000000 13 H 1.941948 0.971136 0.000000 14 H 1.102168 2.078567 2.330451 0.000000 15 H 2.135134 2.577934 3.455569 3.048068 0.000000 16 O 2.431626 2.818925 3.705111 2.659146 2.079925 17 H 2.463482 2.331307 3.201557 2.742022 2.373269 18 H 2.777284 4.074899 4.669030 2.578639 3.069627 19 O 3.785199 4.842177 5.646349 4.072656 2.757053 20 C 4.359764 5.164299 6.032636 4.932832 2.663026 21 H 5.411894 6.231007 7.109043 5.911563 3.740232 22 H 4.364764 5.175247 5.967272 5.072547 2.665702 23 H 4.251437 4.778293 5.709428 4.904552 2.318890 24 H 4.154425 5.101116 5.240433 4.690962 4.323153 25 H 4.651242 5.868113 5.981136 4.802922 5.168753 26 C 4.796744 5.135355 4.521919 4.893288 6.297791 27 C 5.771016 5.855939 5.175078 6.005759 7.103832 28 C 6.930749 6.929296 6.147965 7.046268 8.398880 29 C 7.239260 7.334407 6.514596 7.139651 8.935728 30 C 6.482011 6.767906 6.003169 6.222736 8.305657 31 C 5.243788 5.679338 5.016799 5.037792 7.009476 32 H 4.871148 5.509199 4.948445 4.491078 6.708655 33 H 7.062812 7.398210 6.636417 6.650772 8.985447 34 O 8.487729 8.523427 7.660719 8.320672 10.242774 35 C 9.438236 9.342888 8.462835 9.382537 11.077814 36 H 9.222315 8.967242 8.063245 9.232086 10.814533 37 H 9.713348 9.684112 8.852451 9.739490 11.224549 38 H 10.348978 10.251005 9.351634 10.223545 12.055875 39 H 7.749005 7.627288 6.839365 7.946371 9.099578 40 H 5.846509 5.836735 5.237100 6.270377 6.893618 41 H 3.982771 4.370706 4.084646 4.526153 4.825669 42 H 2.145984 2.682885 2.917620 3.055354 2.484548 16 17 18 19 20 16 O 0.000000 17 H 0.972379 0.000000 18 H 2.643268 3.466797 0.000000 19 O 2.877532 3.806182 1.978538 0.000000 20 C 3.395173 4.171360 3.283785 1.425500 0.000000 21 H 4.250415 5.058504 3.994974 2.017389 1.092215 22 H 3.980734 4.663503 3.656471 2.094128 1.095871 23 H 2.942565 3.567439 3.696330 2.092118 1.097015 24 H 5.849216 6.253789 4.559304 4.858417 5.043227 25 H 6.210370 6.758936 4.227949 4.900838 5.486483 26 C 7.220437 7.184993 6.438984 7.648095 8.155344 27 C 8.191439 8.059002 7.656709 8.719013 9.070676 28 C 9.352465 9.164843 8.828285 10.011259 10.421808 29 C 9.633698 9.469290 8.941295 10.336833 10.918700 30 C 8.816531 8.731844 7.913858 9.444637 10.167048 31 C 7.592760 7.580171 6.605865 8.082711 8.794375 32 H 7.090672 7.167332 5.874429 7.480104 8.328160 33 H 9.298336 9.230654 8.292975 9.948862 10.781405 34 O 10.850381 10.649374 10.175928 11.637582 12.254729 35 C 11.819075 11.562045 11.296950 12.653231 13.160831 36 H 11.566212 11.229967 11.289527 12.589093 13.028253 37 H 12.130287 11.923252 11.506903 12.760383 13.201818 38 H 12.704931 12.437547 12.156793 13.583496 14.142159 39 H 10.150155 9.914120 9.760245 10.848847 11.163788 40 H 8.201065 8.052244 7.834016 8.671412 8.851921 41 H 6.245976 6.288409 5.647451 6.354850 6.558464 42 H 4.052446 4.156563 3.921779 4.339348 4.457369 21 22 23 24 25 21 H 0.000000 22 H 1.782386 0.000000 23 H 1.780509 1.796023 0.000000 24 H 5.831174 4.246576 5.605015 0.000000 25 H 6.138788 4.903920 6.233908 1.783146 0.000000 26 C 9.139155 7.625995 8.387141 4.052184 4.410756 27 C 10.069738 8.457865 9.232264 4.838605 5.481367 28 C 11.426170 9.836886 10.568824 6.173013 6.651421 29 C 11.911288 10.425173 11.105580 6.769337 6.911138 30 C 11.131690 9.759358 10.410379 6.226916 6.087945 31 C 9.751993 8.383827 9.066740 4.923972 4.804834 32 H 9.245811 8.010039 8.655741 4.798149 4.362645 33 H 11.721337 10.444962 11.047257 7.013252 6.651893 34 O 13.247965 11.779742 12.430625 8.109993 8.174080 35 C 14.169187 12.623834 13.292627 8.916096 9.169609 36 H 14.065012 12.502753 13.072645 8.988378 9.418741 37 H 14.185526 12.587572 13.383089 8.722135 9.022111 38 H 15.148383 13.632184 14.277568 9.919636 10.076406 39 H 12.172246 10.531693 11.270330 6.891090 7.515822 40 H 9.845565 8.159632 8.972910 4.654970 5.618901 41 H 7.532241 5.873300 6.780038 2.448151 3.604038 42 H 5.505566 3.932946 4.527481 2.538044 3.749255 26 27 28 29 30 26 C 0.000000 27 C 1.392313 0.000000 28 C 2.432278 1.398395 0.000000 29 C 2.807214 2.414511 1.398766 0.000000 30 C 2.423346 2.781220 2.425092 1.405303 0.000000 31 C 1.403549 2.406972 2.795572 2.419378 1.385928 32 H 2.153847 3.388894 3.880844 3.404215 2.146114 33 H 3.415501 3.866514 3.398170 2.146024 1.085508 34 O 4.167874 3.695951 2.447253 1.363822 2.342811 35 C 5.056127 4.231516 2.834717 2.389138 3.649656 36 H 5.117696 4.164706 2.826556 2.720978 4.027921 37 H 5.114985 4.163183 2.826105 2.719446 4.024635 38 H 6.030564 5.291291 3.901327 3.264329 4.355064 39 H 3.405737 2.149903 1.083801 2.167933 3.416086 40 H 2.150431 1.087669 2.147552 3.395447 3.868874 41 H 2.163052 2.623560 4.020238 4.823134 4.585349 42 H 3.985649 4.710440 6.057971 6.703501 6.211961 31 32 33 34 35 31 C 0.000000 32 H 1.085287 0.000000 33 H 2.160324 2.495339 0.000000 34 O 3.624274 4.488100 2.525529 0.000000 35 C 4.806607 5.760814 3.942654 1.418854 0.000000 36 H 5.047256 6.041673 4.449418 2.089175 1.098086 37 H 5.043808 6.036237 4.445057 2.089037 1.098028 38 H 5.625226 6.500929 4.406685 2.013277 1.091460 39 H 3.879230 4.964469 4.302015 2.742955 2.550098 40 H 3.395900 4.290855 4.954113 4.586082 4.884530 41 H 3.439672 3.785670 5.555119 6.177877 6.847135 42 H 4.922383 4.855101 7.028919 8.048111 8.821853 36 37 38 39 40 36 H 0.000000 37 H 1.789628 0.000000 38 H 1.785601 1.785642 0.000000 39 H 2.345969 2.346717 3.634066 0.000000 40 H 4.684344 4.683069 5.973203 2.458695 0.000000 41 H 6.756186 6.738221 7.894279 4.680300 2.364729 42 H 8.621181 8.868435 9.836862 6.748838 4.476973 41 42 41 H 0.000000 42 H 2.341611 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 -1.309455 0.216648 0.326979 2 8 0 0.076748 0.441965 0.084006 3 6 0 0.856280 -0.663592 0.547427 4 8 0 0.473588 -1.863416 -0.100464 5 6 0 -0.895943 -2.211761 0.114613 6 6 0 -1.767595 -1.062339 -0.379162 7 1 0 -1.603960 -0.942961 -1.462837 8 8 0 -3.137522 -1.304985 -0.107582 9 6 0 -3.983217 -0.267218 -0.635349 10 6 0 -3.617029 1.075535 0.032064 11 6 0 -2.131604 1.387729 -0.176945 12 8 0 -1.863644 2.600865 0.517792 13 1 0 -0.915724 2.783042 0.411190 14 1 0 -1.943342 1.518601 -1.255001 15 1 0 -3.781438 0.985848 1.117402 16 8 0 -4.434254 2.089790 -0.520045 17 1 0 -4.051800 2.930477 -0.215914 18 1 0 -3.822740 -0.184636 -1.720004 19 8 0 -5.303631 -0.653149 -0.494416 20 6 0 -5.825603 -0.696792 0.831364 21 1 0 -6.784578 -1.214027 0.755413 22 1 0 -5.168603 -1.257047 1.506195 23 1 0 -5.997445 0.311707 1.227395 24 1 0 -1.090754 -2.397280 1.183049 25 1 0 -1.077999 -3.134948 -0.440310 26 6 0 2.303326 -0.388745 0.252350 27 6 0 3.220314 -0.202576 1.283373 28 6 0 4.566478 0.067378 1.017903 29 6 0 5.000148 0.151810 -0.309255 30 6 0 4.081334 -0.035596 -1.355934 31 6 0 2.750534 -0.301989 -1.075215 32 1 0 2.043330 -0.451049 -1.884840 33 1 0 4.441260 0.032334 -2.377779 34 8 0 6.283725 0.408675 -0.691959 35 6 0 7.260871 0.602620 0.318346 36 1 0 7.021095 1.467318 0.951274 37 1 0 7.369343 -0.288100 0.951212 38 1 0 8.200002 0.789026 -0.205648 39 1 0 5.255567 0.205779 1.842903 40 1 0 2.890104 -0.267913 2.317645 41 1 0 0.683196 -0.771354 1.633504 42 1 0 -1.478625 0.100557 1.411153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8456694 0.1072753 0.1009390 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 1895.5112276183 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-13362/513758/Gau-18774.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000513 -0.000010 -0.000012 Ang= -0.06 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) = -1110.13458831 A.U. after 7 cycles NFock= 7 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 -0.000000828 -0.000010148 0.000010381 2 8 0.000014025 0.000008005 -0.000000762 3 6 -0.000008469 0.000014587 -0.000006972 4 8 -0.000000515 -0.000008114 0.000002628 5 6 0.000003564 -0.000001772 0.000005091 6 6 -0.000001730 0.000006217 -0.000030816 7 1 -0.000002503 -0.000001883 0.000004477 8 8 0.000005132 0.000003291 0.000016659 9 6 -0.000008773 0.000002570 -0.000004406 10 6 -0.000001505 -0.000003774 0.000001596 11 6 -0.000000241 0.000006279 -0.000001670 12 8 0.000001450 -0.000007373 0.000002819 13 1 -0.000002813 0.000001367 -0.000004198 14 1 0.000002755 -0.000002729 0.000000898 15 1 -0.000000189 -0.000000911 0.000004475 16 8 -0.000000039 -0.000000535 0.000001786 17 1 0.000001998 0.000002371 -0.000002800 18 1 0.000001974 -0.000003968 0.000003900 19 8 -0.000001341 0.000000179 -0.000000999 20 6 0.000000515 -0.000002754 -0.000002189 21 1 0.000001718 -0.000001792 -0.000000229 22 1 -0.000000543 0.000000557 -0.000000903 23 1 -0.000000295 0.000001861 0.000000509 24 1 0.000000260 0.000001206 -0.000000373 25 1 -0.000003667 0.000000142 -0.000002927 26 6 0.000005767 -0.000026146 0.000009375 27 6 -0.000000021 0.000014888 -0.000009856 28 6 -0.000005893 0.000011653 0.000007843 29 6 0.000005163 -0.000016448 -0.000006827 30 6 -0.000000263 0.000003856 -0.000017622 31 6 -0.000004139 0.000005021 0.000015043 32 1 -0.000000570 -0.000002366 -0.000000666 33 1 0.000000417 -0.000001077 0.000001120 34 8 0.000003000 0.000004486 0.000003023 35 6 -0.000001621 -0.000002147 0.000002646 36 1 0.000001328 0.000002174 0.000000714 37 1 -0.000000748 0.000001830 0.000002344 38 1 0.000000968 -0.000000900 0.000000332 39 1 0.000001706 0.000003008 -0.000004333 40 1 -0.000001037 0.000000381 0.000001280 41 1 -0.000001245 -0.000001946 -0.000000375 42 1 -0.000002753 0.000000855 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030816 RMS 0.000006347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016871 RMS 0.000003102 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 2 3 4 5 6 7 8 9 10 11 DE= -1.03D-07 DEPred=-3.41D-08 R= 3.03D+00 Trust test= 3.03D+00 RLast= 5.12D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00446 0.00640 0.00729 0.01028 Eigenvalues --- 0.01197 0.01342 0.01463 0.01513 0.01556 Eigenvalues --- 0.01861 0.01930 0.02268 0.02647 0.02708 Eigenvalues --- 0.02786 0.02805 0.02822 0.02837 0.02840 Eigenvalues --- 0.02848 0.02856 0.03167 0.03972 0.04383 Eigenvalues --- 0.04841 0.04960 0.05056 0.05348 0.05657 Eigenvalues --- 0.05808 0.05985 0.06401 0.06488 0.06798 Eigenvalues --- 0.06921 0.07091 0.07207 0.07467 0.09168 Eigenvalues --- 0.10011 0.10053 0.10081 0.10664 0.10699 Eigenvalues --- 0.11069 0.11210 0.11754 0.12347 0.14207 Eigenvalues --- 0.15245 0.15512 0.15976 0.15996 0.15999 Eigenvalues --- 0.16000 0.16003 0.16015 0.16018 0.16032 Eigenvalues --- 0.16067 0.16127 0.16166 0.17081 0.18211 Eigenvalues --- 0.18929 0.19844 0.20715 0.21047 0.22008 Eigenvalues --- 0.22909 0.23103 0.23858 0.24926 0.24993 Eigenvalues --- 0.26852 0.27284 0.27631 0.28152 0.28714 Eigenvalues --- 0.29119 0.31110 0.31314 0.31435 0.31726 Eigenvalues --- 0.31780 0.31856 0.31862 0.31905 0.31957 Eigenvalues --- 0.32001 0.32048 0.32084 0.32106 0.32202 Eigenvalues --- 0.32838 0.33275 0.33312 0.33481 0.33791 Eigenvalues --- 0.35578 0.36356 0.38975 0.39565 0.40315 Eigenvalues --- 0.42485 0.42950 0.43243 0.44153 0.44658 Eigenvalues --- 0.46600 0.50233 0.50339 0.50738 0.55527 Eigenvalues --- 0.56393 0.56815 0.59077 0.59357 0.60623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.03384188D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.63274 -0.63274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086036 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69335 -0.00000 0.00002 -0.00001 0.00001 2.69336 R2 2.89340 0.00000 0.00001 0.00002 0.00002 2.89342 R3 2.86672 0.00000 -0.00002 0.00001 -0.00001 2.86671 R4 2.08516 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 R5 2.70217 -0.00001 -0.00008 -0.00000 -0.00008 2.70209 R6 2.67635 -0.00001 0.00006 -0.00003 0.00002 2.67637 R7 2.83871 0.00000 0.00000 0.00002 0.00002 2.83874 R8 2.08824 0.00000 0.00000 0.00000 0.00001 2.08825 R9 2.70120 0.00000 0.00001 0.00000 0.00001 2.70121 R10 2.88130 0.00000 -0.00001 0.00001 0.00000 2.88130 R11 2.08207 -0.00000 0.00001 -0.00000 0.00000 2.08207 R12 2.06435 -0.00000 0.00001 -0.00001 -0.00000 2.06435 R13 2.08331 0.00000 0.00001 0.00001 0.00001 2.08333 R14 2.67871 -0.00002 -0.00002 -0.00004 -0.00005 2.67865 R15 2.71930 0.00000 -0.00006 0.00002 -0.00004 2.71926 R16 2.91687 0.00000 0.00003 -0.00001 0.00002 2.91689 R17 2.07788 -0.00000 0.00001 -0.00001 0.00001 2.07789 R18 2.61322 0.00000 -0.00000 0.00001 0.00000 2.61323 R19 2.89544 -0.00000 0.00000 -0.00000 0.00000 2.89544 R20 2.08130 -0.00000 0.00000 -0.00000 0.00000 2.08131 R21 2.67341 -0.00000 -0.00002 0.00000 -0.00002 2.67339 R22 2.68990 0.00000 -0.00001 0.00001 0.00001 2.68990 R23 2.08280 -0.00000 0.00000 -0.00001 -0.00000 2.08279 R24 1.83518 -0.00000 -0.00000 -0.00001 -0.00001 1.83517 R25 1.83753 -0.00000 -0.00001 -0.00000 -0.00001 1.83752 R26 2.69380 0.00000 -0.00002 0.00002 -0.00000 2.69380 R27 2.06399 -0.00000 0.00000 0.00000 0.00000 2.06399 R28 2.07090 -0.00000 0.00000 -0.00000 0.00000 2.07090 R29 2.07306 -0.00000 0.00001 -0.00001 0.00000 2.07306 R30 2.63109 -0.00002 0.00002 -0.00003 -0.00001 2.63108 R31 2.65232 0.00000 -0.00003 0.00002 -0.00001 2.65232 R32 2.64258 0.00000 -0.00004 0.00002 -0.00001 2.64257 R33 2.05540 -0.00000 0.00000 -0.00000 -0.00000 2.05540 R34 2.64328 -0.00001 0.00002 -0.00002 0.00000 2.64329 R35 2.04809 -0.00000 0.00001 -0.00002 -0.00001 2.04808 R36 2.65564 0.00000 -0.00002 0.00002 -0.00000 2.65564 R37 2.57725 0.00001 -0.00002 0.00003 0.00002 2.57727 R38 2.61903 -0.00001 0.00000 -0.00002 -0.00002 2.61901 R39 2.05131 -0.00000 0.00000 -0.00000 0.00000 2.05131 R40 2.05090 -0.00000 0.00001 -0.00001 0.00000 2.05090 R41 2.68125 0.00000 -0.00000 0.00001 0.00001 2.68125 R42 2.07508 -0.00000 0.00001 -0.00001 -0.00000 2.07508 R43 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 R44 2.06256 -0.00000 0.00000 -0.00000 0.00000 2.06256 A1 1.92245 -0.00000 0.00001 -0.00003 -0.00002 1.92243 A2 1.92670 0.00000 -0.00002 0.00003 0.00000 1.92670 A3 1.91054 -0.00000 -0.00003 0.00002 -0.00001 1.91054 A4 1.90655 -0.00000 0.00003 -0.00003 -0.00001 1.90655 A5 1.89588 0.00000 -0.00002 0.00003 0.00001 1.89590 A6 1.90130 -0.00000 0.00003 -0.00002 0.00002 1.90132 A7 1.93130 0.00000 0.00003 0.00001 0.00004 1.93133 A8 1.93846 -0.00000 0.00002 -0.00002 -0.00000 1.93846 A9 1.89655 0.00000 0.00001 0.00001 0.00003 1.89658 A10 1.88445 -0.00000 0.00005 -0.00002 0.00004 1.88448 A11 1.90227 0.00000 -0.00006 0.00003 -0.00003 1.90224 A12 1.90146 0.00000 -0.00002 -0.00000 -0.00002 1.90144 A13 1.94098 -0.00000 -0.00001 -0.00000 -0.00001 1.94097 A14 1.97851 0.00000 -0.00000 0.00000 0.00000 1.97852 A15 1.89156 -0.00000 -0.00001 0.00002 0.00002 1.89158 A16 1.93516 0.00000 0.00000 0.00001 0.00001 1.93517 A17 1.86417 0.00000 -0.00003 0.00003 0.00000 1.86418 A18 1.91761 0.00000 0.00000 -0.00000 0.00000 1.91761 A19 1.95767 -0.00000 0.00003 -0.00005 -0.00002 1.95765 A20 1.89741 0.00000 -0.00001 -0.00000 -0.00001 1.89741 A21 1.88526 -0.00000 -0.00000 -0.00001 -0.00001 1.88524 A22 1.89492 -0.00000 0.00000 -0.00004 -0.00004 1.89488 A23 1.92176 0.00000 -0.00001 0.00005 0.00004 1.92180 A24 1.89137 0.00000 0.00000 -0.00002 -0.00002 1.89135 A25 1.94057 -0.00000 0.00001 -0.00001 0.00000 1.94057 A26 1.92870 0.00000 -0.00000 0.00003 0.00003 1.92873 A27 1.95439 0.00000 0.00004 -0.00002 0.00002 1.95440 A28 1.90642 0.00000 0.00006 -0.00002 0.00004 1.90645 A29 1.90729 -0.00000 0.00004 -0.00004 0.00000 1.90729 A30 1.89918 -0.00000 0.00000 -0.00002 -0.00001 1.89917 A31 1.90347 -0.00000 -0.00006 0.00001 -0.00005 1.90341 A32 2.01002 0.00000 -0.00002 0.00001 -0.00000 2.01002 A33 1.83470 0.00000 -0.00002 0.00006 0.00003 1.83473 A34 1.92652 0.00000 0.00002 0.00001 0.00003 1.92654 A35 1.89636 0.00000 0.00004 0.00001 0.00004 1.89640 A36 1.89429 -0.00001 -0.00006 -0.00001 -0.00007 1.89422 A37 1.87102 -0.00000 -0.00002 -0.00002 -0.00004 1.87098 A38 1.93983 0.00000 0.00001 0.00001 0.00002 1.93984 A39 1.93556 0.00000 0.00001 0.00001 0.00002 1.93558 A40 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A41 1.97552 0.00000 -0.00001 0.00001 -0.00001 1.97552 A42 1.90076 -0.00000 0.00000 -0.00000 0.00000 1.90076 A43 1.86458 -0.00000 0.00002 -0.00003 -0.00002 1.86456 A44 1.89992 0.00000 -0.00001 0.00002 0.00001 1.89993 A45 1.92201 0.00000 0.00000 0.00001 0.00001 1.92203 A46 1.86508 0.00000 -0.00001 0.00001 0.00000 1.86508 A47 1.84478 0.00000 0.00003 -0.00000 0.00003 1.84481 A48 2.04088 0.00000 0.00001 0.00000 0.00001 2.04089 A49 1.84556 0.00000 -0.00002 0.00003 0.00002 1.84558 A50 1.94856 0.00000 0.00000 -0.00000 -0.00000 1.94856 A51 1.94439 -0.00000 0.00002 -0.00002 -0.00000 1.94439 A52 1.90403 -0.00000 0.00003 -0.00002 0.00000 1.90404 A53 1.89961 0.00000 -0.00002 0.00001 -0.00001 1.89960 A54 1.91941 0.00000 -0.00002 0.00001 -0.00001 1.91940 A55 2.10998 0.00001 0.00001 0.00002 0.00003 2.11001 A56 2.09907 -0.00001 -0.00002 -0.00001 -0.00003 2.09904 A57 2.07408 -0.00000 0.00001 -0.00001 0.00000 2.07408 A58 2.11676 0.00000 -0.00000 0.00000 -0.00000 2.11676 A59 2.08998 0.00000 -0.00002 0.00001 -0.00001 2.08997 A60 2.07644 -0.00000 0.00003 -0.00001 0.00001 2.07645 A61 2.08315 0.00000 -0.00000 0.00001 0.00001 2.08316 A62 2.08542 -0.00000 0.00003 -0.00004 -0.00001 2.08541 A63 2.11462 0.00000 -0.00003 0.00003 -0.00000 2.11461 A64 2.08969 -0.00000 0.00001 -0.00002 -0.00002 2.08967 A65 2.17658 0.00001 -0.00003 0.00007 0.00004 2.17662 A66 2.01691 -0.00001 0.00002 -0.00004 -0.00002 2.01689 A67 2.09738 0.00000 -0.00000 0.00001 0.00001 2.09739 A68 2.06689 -0.00000 -0.00000 -0.00002 -0.00002 2.06687 A69 2.11892 0.00000 0.00001 0.00000 0.00001 2.11893 A70 2.10530 0.00000 -0.00000 0.00000 0.00000 2.10531 A71 2.08231 -0.00000 0.00000 -0.00001 -0.00001 2.08230 A72 2.09556 0.00000 -0.00000 0.00001 0.00001 2.09556 A73 2.06474 0.00001 -0.00003 0.00009 0.00006 2.06479 A74 1.94731 -0.00000 -0.00000 0.00001 0.00000 1.94731 A75 1.94718 0.00000 -0.00001 0.00001 -0.00000 1.94718 A76 1.84842 0.00000 -0.00000 0.00001 0.00000 1.84842 A77 1.90514 0.00000 0.00000 0.00001 0.00001 1.90514 A78 1.90722 -0.00000 -0.00001 -0.00001 -0.00001 1.90721 A79 1.90736 -0.00000 0.00002 -0.00002 -0.00000 1.90736 D1 -1.02667 -0.00000 0.00004 -0.00006 -0.00002 -1.02669 D2 -3.13360 0.00000 0.00001 -0.00002 -0.00000 -3.13360 D3 1.05681 -0.00000 0.00001 -0.00003 -0.00002 1.05679 D4 0.99225 -0.00000 -0.00001 0.00001 -0.00001 0.99224 D5 -1.05523 -0.00000 -0.00002 0.00006 0.00004 -1.05519 D6 3.11434 -0.00000 -0.00001 0.00002 0.00001 3.11435 D7 3.11123 -0.00000 -0.00002 -0.00000 -0.00002 3.11121 D8 1.06375 0.00000 -0.00002 0.00005 0.00003 1.06377 D9 -1.04986 -0.00000 -0.00002 0.00001 -0.00001 -1.04987 D10 -1.10013 -0.00000 0.00003 -0.00002 0.00000 -1.10013 D11 3.13557 0.00000 0.00002 0.00003 0.00005 3.13562 D12 1.02196 -0.00000 0.00003 -0.00001 0.00002 1.02198 D13 3.08834 -0.00000 0.00001 -0.00006 -0.00005 3.08829 D14 -1.12459 -0.00000 0.00003 -0.00010 -0.00007 -1.12467 D15 1.01942 -0.00000 0.00003 -0.00009 -0.00006 1.01936 D16 0.97193 -0.00000 0.00000 -0.00002 -0.00002 0.97191 D17 3.04219 -0.00000 0.00001 -0.00006 -0.00005 3.04214 D18 -1.09699 -0.00000 0.00001 -0.00005 -0.00003 -1.09702 D19 -1.09651 -0.00000 -0.00001 -0.00003 -0.00004 -1.09655 D20 0.97374 -0.00000 -0.00000 -0.00007 -0.00007 0.97368 D21 3.11775 0.00000 -0.00000 -0.00005 -0.00006 3.11770 D22 1.03533 0.00000 -0.00005 0.00005 0.00000 1.03533 D23 3.12766 0.00000 -0.00011 0.00009 -0.00002 3.12764 D24 -1.04836 0.00000 -0.00008 0.00008 0.00001 -1.04836 D25 -1.04811 0.00000 0.00003 0.00001 0.00004 -1.04807 D26 -3.13704 -0.00000 0.00004 -0.00001 0.00003 -3.13701 D27 1.02537 0.00000 0.00010 -0.00003 0.00007 1.02544 D28 1.99057 0.00000 0.00125 0.00017 0.00142 1.99199 D29 -1.13968 0.00000 0.00110 0.00015 0.00124 -1.13844 D30 -2.17791 0.00000 0.00125 0.00017 0.00142 -2.17649 D31 0.97502 0.00000 0.00109 0.00014 0.00124 0.97626 D32 -0.08134 0.00000 0.00118 0.00018 0.00137 -0.07998 D33 3.07159 0.00000 0.00103 0.00016 0.00119 3.07277 D34 1.01313 0.00000 -0.00000 -0.00002 -0.00002 1.01311 D35 -1.09290 -0.00000 -0.00000 -0.00004 -0.00004 -1.09294 D36 3.12574 -0.00000 0.00002 -0.00006 -0.00004 3.12570 D37 -0.95892 0.00000 -0.00002 0.00002 0.00000 -0.95892 D38 1.09085 -0.00000 -0.00001 -0.00005 -0.00006 1.09079 D39 -3.06933 -0.00000 -0.00001 -0.00003 -0.00003 -3.06937 D40 1.15797 0.00000 -0.00002 0.00004 0.00002 1.15800 D41 -3.07544 -0.00000 -0.00001 -0.00003 -0.00004 -3.07548 D42 -0.95244 0.00000 -0.00001 -0.00001 -0.00001 -0.95245 D43 -3.01268 0.00000 -0.00000 0.00000 -0.00000 -3.01268 D44 -0.96291 -0.00000 0.00000 -0.00007 -0.00007 -0.96297 D45 1.16009 -0.00000 0.00001 -0.00004 -0.00004 1.16006 D46 1.11143 -0.00000 -0.00004 0.00001 -0.00004 1.11140 D47 -3.08292 -0.00000 -0.00005 0.00002 -0.00003 -3.08295 D48 -0.98184 -0.00000 -0.00004 0.00001 -0.00003 -0.98187 D49 -1.07232 0.00000 0.00010 -0.00001 0.00009 -1.07223 D50 1.00876 -0.00000 0.00008 -0.00003 0.00005 1.00881 D51 3.00325 0.00000 0.00008 0.00000 0.00008 3.00333 D52 0.98751 -0.00000 -0.00013 0.00004 -0.00009 0.98742 D53 -1.05948 0.00000 -0.00014 0.00006 -0.00008 -1.05956 D54 3.11740 -0.00000 -0.00014 0.00005 -0.00009 3.11730 D55 -1.09595 0.00000 -0.00018 0.00010 -0.00007 -1.09602 D56 3.14026 0.00000 -0.00019 0.00012 -0.00007 3.14019 D57 1.03394 0.00000 -0.00019 0.00011 -0.00008 1.03386 D58 3.13026 -0.00000 -0.00009 0.00002 -0.00008 3.13019 D59 1.08328 0.00000 -0.00010 0.00003 -0.00007 1.08321 D60 -1.02303 -0.00000 -0.00010 0.00002 -0.00008 -1.02312 D61 1.21485 0.00000 -0.00006 0.00004 -0.00003 1.21483 D62 -0.93176 -0.00000 -0.00013 0.00007 -0.00006 -0.93182 D63 -3.02697 -0.00000 -0.00002 0.00001 -0.00001 -3.02699 D64 -0.95596 -0.00000 0.00010 -0.00004 0.00005 -0.95591 D65 -3.09464 -0.00000 0.00010 -0.00003 0.00007 -3.09457 D66 1.11349 -0.00000 0.00009 -0.00003 0.00006 1.11355 D67 1.10661 0.00000 0.00014 -0.00004 0.00010 1.10671 D68 -1.03207 -0.00000 0.00014 -0.00003 0.00012 -1.03195 D69 -3.10712 -0.00000 0.00014 -0.00003 0.00010 -3.10702 D70 -3.05878 0.00000 0.00015 -0.00003 0.00011 -3.05867 D71 1.08572 0.00000 0.00015 -0.00002 0.00013 1.08585 D72 -0.98934 0.00000 0.00014 -0.00002 0.00012 -0.98922 D73 -2.94198 0.00000 -0.00061 0.00015 -0.00046 -2.94244 D74 -0.82023 -0.00000 -0.00061 0.00015 -0.00046 -0.82069 D75 1.25932 -0.00000 -0.00062 0.00015 -0.00048 1.25884 D76 1.01796 0.00000 -0.00018 0.00024 0.00006 1.01802 D77 3.10831 0.00000 -0.00018 0.00022 0.00004 3.10835 D78 -1.11423 0.00000 -0.00018 0.00024 0.00005 -1.11418 D79 -2.93901 0.00000 -0.00015 0.00013 -0.00003 -2.93904 D80 -0.87041 0.00000 -0.00013 0.00012 -0.00001 -0.87043 D81 1.28310 0.00000 -0.00014 0.00011 -0.00002 1.28308 D82 -3.12994 -0.00000 -0.00015 -0.00001 -0.00017 -3.13011 D83 0.01263 -0.00000 -0.00015 -0.00001 -0.00017 0.01246 D84 0.00047 0.00000 0.00000 0.00001 0.00001 0.00049 D85 -3.14014 0.00000 -0.00000 0.00001 0.00001 -3.14013 D86 3.13038 0.00000 0.00015 0.00000 0.00015 3.13053 D87 -0.01675 0.00000 0.00018 0.00002 0.00020 -0.01656 D88 -0.00011 -0.00000 -0.00000 -0.00002 -0.00002 -0.00013 D89 3.13595 0.00000 0.00003 -0.00001 0.00002 3.13597 D90 -0.00016 0.00000 -0.00000 0.00001 0.00001 -0.00015 D91 -3.13994 0.00000 -0.00005 0.00004 -0.00000 -3.13994 D92 3.14046 0.00000 -0.00000 0.00001 0.00001 3.14047 D93 0.00069 0.00000 -0.00005 0.00004 -0.00000 0.00068 D94 -0.00052 -0.00000 0.00001 -0.00002 -0.00001 -0.00053 D95 -3.14135 -0.00000 -0.00004 0.00001 -0.00004 -3.14139 D96 3.13923 -0.00000 0.00005 -0.00005 -0.00000 3.13922 D97 -0.00161 -0.00000 0.00001 -0.00003 -0.00003 -0.00163 D98 0.00088 0.00000 -0.00001 0.00001 0.00000 0.00088 D99 -3.13921 0.00000 -0.00001 0.00001 -0.00000 -3.13921 D100 -3.14140 0.00000 0.00003 -0.00001 0.00002 -3.14138 D101 0.00169 -0.00000 0.00003 -0.00001 0.00002 0.00171 D102 0.00326 -0.00000 0.00040 -0.00027 0.00013 0.00339 D103 -3.13760 -0.00000 0.00035 -0.00025 0.00010 -3.13750 D104 -0.00057 0.00000 0.00001 0.00001 0.00002 -0.00055 D105 -3.13658 -0.00000 -0.00002 -0.00000 -0.00003 -3.13661 D106 3.13948 0.00000 0.00001 0.00001 0.00002 3.13950 D107 0.00347 -0.00000 -0.00002 -0.00000 -0.00002 0.00344 D108 -1.06981 0.00000 -0.00035 0.00025 -0.00010 -1.06992 D109 1.06630 0.00000 -0.00035 0.00026 -0.00009 1.06621 D110 3.13988 0.00000 -0.00034 0.00024 -0.00009 3.13979 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004391 0.001800 NO RMS Displacement 0.000860 0.001200 YES Predicted change in Energy=-1.516926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027472 -0.042070 -0.008471 2 8 0 -0.028872 -0.136672 1.413649 3 6 0 1.307452 -0.115331 1.921928 4 8 0 1.974760 1.077073 1.549495 5 6 0 2.074037 1.252726 0.134388 6 6 0 0.665930 1.249539 -0.450408 7 1 0 0.113389 2.106064 -0.030341 8 8 0 0.698740 1.325515 -1.865472 9 6 0 -0.622038 1.401790 -2.431484 10 6 0 -1.408207 0.126019 -2.061482 11 6 0 -1.448102 -0.053916 -0.540405 12 8 0 -2.130998 -1.277035 -0.287819 13 1 0 -2.129739 -1.406802 0.674603 14 1 0 -2.002712 0.788730 -0.096417 15 1 0 -0.880939 -0.746217 -2.478892 16 8 0 -2.713278 0.230835 -2.597366 17 1 0 -3.222859 -0.491462 -2.192248 18 1 0 -1.143812 2.277356 -2.018939 19 8 0 -0.512546 1.652661 -3.786984 20 6 0 0.004407 0.600969 -4.598617 21 1 0 0.209646 1.051499 -5.572184 22 1 0 0.935642 0.194236 -4.188371 23 1 0 -0.730631 -0.203003 -4.728207 24 1 0 2.670319 0.445636 -0.320563 25 1 0 2.586759 2.203089 -0.030786 26 6 0 1.253056 -0.197311 3.420897 27 6 0 1.754471 -1.307693 4.094805 28 6 0 1.695708 -1.398525 5.489002 29 6 0 1.122195 -0.353425 6.220711 30 6 0 0.614442 0.771347 5.548439 31 6 0 0.680326 0.845120 4.166052 32 1 0 0.291866 1.716623 3.648915 33 1 0 0.176022 1.570937 6.137314 34 8 0 1.008474 -0.327769 7.579549 35 6 0 1.507086 -1.432389 8.317356 36 1 0 0.989119 -2.363107 8.050399 37 1 0 2.586563 -1.564616 8.166003 38 1 0 1.315837 -1.201918 9.366924 39 1 0 2.096322 -2.275627 5.983791 40 1 0 2.202703 -2.123472 3.532117 41 1 0 1.848950 -0.978222 1.493745 42 1 0 0.521220 -0.899860 -0.433513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425264 0.000000 3 C 2.348155 1.429883 0.000000 4 O 2.772846 2.346523 1.416274 0.000000 5 C 2.472498 2.826510 2.377925 1.429419 0.000000 6 C 1.531134 2.424673 2.811121 2.396329 1.524717 7 H 2.152859 2.671181 3.189315 2.649416 2.144635 8 O 2.417876 3.663338 4.097678 3.654032 2.428205 9 C 2.882574 4.183750 4.997677 4.764136 3.724881 10 C 2.479825 3.748080 4.827070 5.038663 4.268177 11 C 1.516998 2.416484 3.695935 4.166870 3.816821 12 O 2.455198 2.935023 4.249174 5.076889 4.925472 13 H 2.597808 2.563798 3.877886 4.876677 5.003664 14 H 2.144653 2.651926 3.980983 4.314215 4.109556 15 H 2.706882 4.031060 4.955229 5.263773 4.422317 16 O 3.740375 4.840387 6.058887 6.315875 5.605812 17 H 3.896323 4.830106 6.131202 6.593648 6.042561 18 H 3.266180 4.342037 5.221501 4.888751 4.005151 19 O 4.169480 5.521072 6.247388 5.915741 4.714607 20 C 4.635079 6.057439 6.687938 6.473658 5.206678 21 H 5.675123 7.090170 7.663444 7.337206 6.006781 22 H 4.295928 5.694069 6.129423 5.897650 4.593756 23 H 4.774541 6.182173 6.955987 6.954658 5.799150 24 H 2.759228 3.260707 2.683441 2.092758 1.101784 25 H 3.446077 3.795049 3.290104 2.034636 1.092409 26 C 3.663935 2.382448 1.502195 2.376354 3.684801 27 C 4.649085 3.426397 2.518521 3.494887 4.726813 28 C 5.918744 4.601624 3.810689 4.661134 5.986998 29 C 6.342033 4.947704 4.309356 4.959178 6.366243 30 C 5.652694 4.281919 3.797110 4.235030 5.627973 31 C 4.326052 3.007091 2.520287 2.928435 4.285194 32 H 4.070805 2.921299 2.714766 2.765632 3.967774 33 H 6.357191 5.027019 4.679008 4.952519 6.303875 34 O 7.663737 6.255472 5.669498 6.266486 7.685298 35 C 8.579467 7.190217 6.532687 7.233261 8.630889 36 H 8.447844 7.073880 6.535442 7.420787 8.770093 37 H 8.716269 7.380637 6.536438 7.150594 8.526836 38 H 9.541895 8.136188 7.523876 8.169465 9.583311 39 H 6.738433 5.475196 4.667754 5.560428 6.831199 40 H 4.673508 3.662678 2.725219 3.771768 4.791641 41 H 2.579534 2.059329 1.105052 2.059896 2.622144 42 H 1.103416 2.072936 2.604179 3.154895 2.714291 6 7 8 9 10 6 C 0.000000 7 H 1.102448 0.000000 8 O 1.417482 2.078365 0.000000 9 C 2.367847 2.608131 1.438972 0.000000 10 C 2.856554 3.218908 2.432372 1.543553 0.000000 11 C 2.485202 2.713658 2.875337 2.525399 1.532202 12 O 3.772641 4.068038 4.155680 3.748115 2.374209 13 H 4.017159 4.227150 4.681648 4.450745 3.218122 14 H 2.731173 2.493516 3.273459 2.781122 2.157337 15 H 3.238919 3.888393 2.676517 2.164073 1.101380 16 O 4.131129 4.253957 3.657302 2.402486 1.414697 17 H 4.603018 4.748847 4.334412 3.225820 1.921288 18 H 2.606119 2.358902 2.079555 1.099571 2.167941 19 O 3.561467 3.835328 2.294874 1.382861 2.471882 20 C 4.250399 4.811064 2.911554 2.393786 2.942466 21 H 5.145872 5.642110 3.748868 3.267782 3.974794 22 H 3.893427 4.649775 2.594566 2.640304 3.165745 23 H 4.728617 5.302274 3.546085 2.803942 2.771063 24 H 2.163492 3.062539 2.654818 4.026144 4.446046 25 H 2.185160 2.475272 2.775036 4.086785 4.939403 26 C 4.174339 4.302955 5.529192 6.350076 6.102732 27 C 5.327600 5.600331 6.601004 7.455303 7.068092 28 C 6.584017 6.726739 7.905860 8.714804 8.304717 29 C 6.876155 6.792821 8.269492 8.999089 8.673380 30 C 6.018096 5.758064 7.435071 8.099722 7.900534 31 C 4.634164 4.418270 6.050653 6.747853 6.607666 32 H 4.142770 3.704112 5.543192 6.156752 6.166758 33 H 6.613728 6.191143 8.023593 8.607544 8.474540 34 O 8.190571 8.039598 9.593629 10.289350 9.949661 35 C 9.207279 9.173172 10.580616 11.318273 10.892559 36 H 9.242262 9.275708 10.583702 11.253451 10.686115 37 H 9.265573 9.315069 10.608827 11.463045 11.109359 38 H 10.139627 10.034799 11.529763 12.236710 11.823379 39 H 7.474740 7.700715 8.748279 9.577564 9.098134 40 H 5.440532 5.911456 6.579619 7.481388 7.027605 41 H 3.184680 3.853288 4.232555 5.213220 4.946519 42 H 2.154331 3.060139 2.652228 3.255230 2.724958 11 12 13 14 15 11 C 0.000000 12 O 1.423435 0.000000 13 H 1.941951 0.971132 0.000000 14 H 1.102166 2.078576 2.330444 0.000000 15 H 2.135108 2.577832 3.455490 3.048052 0.000000 16 O 2.431633 2.818995 3.705153 2.659116 2.079935 17 H 2.463695 2.331552 3.201811 2.742291 2.373111 18 H 2.777316 4.074925 4.669073 2.578722 3.069634 19 O 3.785227 4.842176 5.646360 4.072745 2.757070 20 C 4.359786 5.164285 6.032626 4.932908 2.663077 21 H 5.411919 6.230987 7.109031 5.911649 3.740269 22 H 4.364799 5.175252 5.967278 5.072616 2.665846 23 H 4.251432 4.778245 5.709378 4.904610 2.318856 24 H 4.154429 5.101110 5.240462 4.690968 4.323232 25 H 4.651225 5.868097 5.981157 4.802912 5.168807 26 C 4.796742 5.135387 4.521979 4.893241 6.297837 27 C 5.771794 5.857064 5.176358 6.006476 7.104515 28 C 6.931469 6.930375 6.149190 7.046935 8.399521 29 C 7.239394 7.334663 6.514905 7.139724 8.935879 30 C 6.481448 6.767216 6.002427 6.222073 8.305252 31 C 5.243016 5.678384 5.015758 5.036915 7.008936 32 H 4.869570 5.507280 4.946361 4.489275 6.707539 33 H 7.061860 7.397000 6.635108 6.649672 8.984730 34 O 8.487840 8.523665 7.661003 8.320713 10.242911 35 C 9.438923 9.343919 8.463972 9.383157 11.078469 36 H 9.223575 8.968866 8.064996 9.233404 10.815611 37 H 9.714025 9.685307 8.853783 9.739983 11.225290 38 H 10.349514 10.251847 9.352561 10.224004 12.056403 39 H 7.750102 7.628926 6.841193 7.947408 9.100560 40 H 5.847810 5.838607 5.239185 6.271579 6.894774 41 H 3.982796 4.370726 4.084683 4.526150 4.825761 42 H 2.145991 2.682862 2.917618 3.055356 2.484599 16 17 18 19 20 16 O 0.000000 17 H 0.972372 0.000000 18 H 2.643114 3.466819 0.000000 19 O 2.877499 3.806080 1.978566 0.000000 20 C 3.395263 4.171243 3.283812 1.425498 0.000000 21 H 4.250472 5.058339 3.995013 2.017399 1.092215 22 H 3.980860 4.663456 3.656495 2.094126 1.095871 23 H 2.942717 3.567282 3.696354 2.092116 1.097016 24 H 5.849196 6.253872 4.559306 4.858355 5.043110 25 H 6.210275 6.759008 4.227934 4.900784 5.486384 26 C 7.220430 7.185244 6.439004 7.648091 8.155304 27 C 8.192252 8.060215 7.657054 8.719269 9.070904 28 C 9.353252 9.166060 8.828598 10.011495 10.422021 29 C 9.633831 9.469763 8.941343 10.336862 10.918707 30 C 8.815895 8.731425 7.913578 9.444412 10.166804 31 C 7.591951 7.579531 6.605520 8.082441 8.794083 32 H 7.089040 7.165761 5.873684 7.479556 8.327611 33 H 9.297234 9.229706 8.292493 9.948492 10.781025 34 O 10.850488 10.649835 10.175951 11.637598 12.254731 35 C 11.819854 11.563282 11.297277 12.653517 13.161115 36 H 11.567679 11.231902 11.290477 12.589878 13.028930 37 H 12.131037 11.924529 11.506932 12.760456 13.202000 38 H 12.705541 12.438607 12.157018 13.583699 14.142368 39 H 10.151397 9.915873 9.760728 10.849225 11.164151 40 H 8.202451 8.054100 7.834582 8.671851 8.852340 41 H 6.246033 6.288619 5.647509 6.354865 6.558434 42 H 4.052494 4.156689 3.921812 4.339332 4.457317 21 22 23 24 25 21 H 0.000000 22 H 1.782388 0.000000 23 H 1.780503 1.796019 0.000000 24 H 5.831081 4.246439 5.604865 0.000000 25 H 6.138723 4.903794 6.233788 1.783142 0.000000 26 C 9.139133 7.625944 8.387070 4.052227 4.410760 27 C 10.069903 8.457971 9.232638 4.838224 5.480766 28 C 11.426321 9.836978 10.569188 6.172669 6.650838 29 C 11.911294 10.425148 11.105602 6.769302 6.911000 30 C 11.131513 9.759185 10.409996 6.227191 6.088322 31 C 9.751789 8.383628 9.066268 4.924366 4.805416 32 H 9.245422 8.009692 8.654862 4.798876 4.363873 33 H 11.721062 10.444716 11.046648 7.013701 6.652573 34 O 13.247966 11.779718 12.430644 8.109973 8.173948 35 C 14.169417 12.624012 13.293061 8.915926 9.169181 36 H 14.065628 12.503214 13.073499 8.988242 9.418501 37 H 14.185611 12.587678 13.383512 8.721808 9.021250 38 H 15.148547 13.632307 14.277905 9.919499 10.076024 39 H 12.172505 10.531870 11.270951 6.890546 7.514956 40 H 9.845863 8.159850 8.973606 4.654259 5.617910 41 H 7.532227 5.873264 6.779962 2.448210 3.604067 42 H 5.505526 3.932906 4.527377 2.538059 3.749258 26 27 28 29 30 26 C 0.000000 27 C 1.392306 0.000000 28 C 2.432264 1.398388 0.000000 29 C 2.807214 2.414514 1.398767 0.000000 30 C 2.423336 2.781210 2.425080 1.405303 0.000000 31 C 1.403545 2.406962 2.795556 2.419376 1.385920 32 H 2.153839 3.388881 3.880829 3.404214 2.146110 33 H 3.415497 3.866505 3.398155 2.146012 1.085509 34 O 4.167880 3.695972 2.447284 1.363830 2.342804 35 C 5.056210 4.231630 2.834839 2.389190 3.649681 36 H 5.117873 4.164900 2.826738 2.721083 4.028026 37 H 5.115055 4.163297 2.826224 2.719470 4.024628 38 H 6.030622 5.291392 3.901440 3.264367 4.355061 39 H 3.405718 2.149890 1.083797 2.167929 3.416073 40 H 2.150417 1.087669 2.147554 3.395453 3.868864 41 H 2.163059 2.623545 4.020225 4.823147 4.585361 42 H 3.985679 4.710933 6.058404 6.703615 6.211712 31 32 33 34 35 31 C 0.000000 32 H 1.085288 0.000000 33 H 2.160325 2.495350 0.000000 34 O 3.624267 4.488090 2.525490 0.000000 35 C 4.806652 5.760849 3.942624 1.418859 0.000000 36 H 5.047398 6.041806 4.449464 2.089181 1.098086 37 H 5.043825 6.036244 4.444995 2.089039 1.098026 38 H 5.625238 6.500924 4.406618 2.013285 1.091460 39 H 3.879211 4.964450 4.301997 2.742993 2.550250 40 H 3.395886 4.290835 4.954104 4.586114 4.884669 41 H 3.439692 3.785691 5.555144 6.177904 6.847248 42 H 4.922018 4.854359 7.028496 8.048221 8.822314 36 37 38 39 40 36 H 0.000000 37 H 1.789631 0.000000 38 H 1.785593 1.785639 0.000000 39 H 2.346150 2.346896 3.634225 0.000000 40 H 4.684558 4.683222 5.973338 2.458694 0.000000 41 H 6.756251 6.738468 7.894377 4.680274 2.364677 42 H 8.621878 8.869003 9.837236 6.749479 4.477816 41 42 41 H 0.000000 42 H 2.341651 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 -1.309534 0.216575 0.327145 2 8 0 0.076660 0.442118 0.084302 3 6 0 0.856292 -0.663547 0.547165 4 8 0 0.473727 -1.863105 -0.101323 5 6 0 -0.895785 -2.211682 0.113542 6 6 0 -1.767548 -1.062100 -0.379667 7 1 0 -1.603843 -0.942126 -1.463272 8 8 0 -3.137432 -1.305042 -0.108282 9 6 0 -3.983226 -0.267099 -0.635490 10 6 0 -3.617172 1.075388 0.032559 11 6 0 -2.131766 1.387834 -0.176213 12 8 0 -1.863975 2.600628 0.519190 13 1 0 -0.916081 2.782989 0.412707 14 1 0 -1.943454 1.519290 -1.254188 15 1 0 -3.781608 0.985234 1.117857 16 8 0 -4.434485 2.089758 -0.519185 17 1 0 -4.052428 2.930364 -0.214352 18 1 0 -3.822759 -0.183925 -1.720105 19 8 0 -5.303597 -0.653241 -0.494714 20 6 0 -5.825530 -0.697652 0.831053 21 1 0 -6.784469 -1.214920 0.754859 22 1 0 -5.168462 -1.258214 1.505564 23 1 0 -5.997445 0.310617 1.227640 24 1 0 -1.090612 -2.397779 1.181877 25 1 0 -1.077752 -3.134596 -0.441864 26 6 0 2.303326 -0.388439 0.252210 27 6 0 3.220652 -0.204350 1.283297 28 6 0 4.566822 0.065632 1.017922 29 6 0 5.000165 0.152235 -0.309204 30 6 0 4.080997 -0.033075 -1.355945 31 6 0 2.750200 -0.299540 -1.075321 32 1 0 2.042716 -0.446955 -1.885003 33 1 0 4.440675 0.036520 -2.377766 34 8 0 6.283708 0.409392 -0.691854 35 6 0 7.261304 0.601173 0.318436 36 1 0 7.022105 1.464852 0.952972 37 1 0 7.369662 -0.290703 0.949686 38 1 0 8.200317 0.788140 -0.205570 39 1 0 5.256176 0.202386 1.842971 40 1 0 2.890693 -0.271374 2.317541 41 1 0 0.683242 -0.771898 1.633192 42 1 0 -1.478703 0.099923 1.411259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8457499 0.1072715 0.1009370 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 1895.5081423803 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-13362/513758/Gau-18774.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000355 -0.000006 -0.000007 Ang= -0.04 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) = -1110.13458836 A.U. after 7 cycles NFock= 7 Conv=0.35D-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 0.000004089 -0.000003501 0.000010328 2 8 -0.000000687 0.000004342 -0.000005155 3 6 0.000004714 0.000010649 -0.000001484 4 8 -0.000001131 -0.000003043 -0.000001992 5 6 0.000006458 -0.000001861 0.000008123 6 6 -0.000002852 0.000001945 -0.000007884 7 1 -0.000001181 -0.000001883 0.000000352 8 8 0.000010351 0.000000118 0.000008669 9 6 -0.000013944 -0.000003030 -0.000003153 10 6 0.000005576 0.000001139 0.000000690 11 6 -0.000002597 0.000002308 -0.000001878 12 8 0.000000303 -0.000005492 0.000000245 13 1 -0.000002451 0.000000613 -0.000000880 14 1 0.000002126 -0.000002418 0.000000568 15 1 0.000000081 0.000002018 0.000001354 16 8 -0.000002939 -0.000003794 -0.000004937 17 1 -0.000000596 0.000001523 0.000002824 18 1 0.000003437 -0.000002536 -0.000000890 19 8 -0.000004502 0.000004265 -0.000001288 20 6 -0.000000577 -0.000005170 0.000000671 21 1 0.000001677 -0.000000143 0.000000793 22 1 -0.000000297 0.000000755 -0.000001039 23 1 -0.000000326 0.000001658 0.000000378 24 1 -0.000000789 0.000001043 0.000000172 25 1 -0.000002565 0.000000362 -0.000001642 26 6 0.000005480 -0.000022286 -0.000001160 27 6 0.000000581 0.000012264 -0.000016369 28 6 -0.000006101 0.000011064 0.000020195 29 6 0.000005493 -0.000019073 -0.000004038 30 6 -0.000003179 0.000006355 -0.000008949 31 6 -0.000003983 0.000008519 0.000010649 32 1 -0.000001240 -0.000001593 0.000000091 33 1 0.000000256 -0.000000676 -0.000000679 34 8 0.000004390 0.000005794 0.000000691 35 6 -0.000002465 -0.000002012 -0.000004557 36 1 0.000001751 0.000001413 -0.000001041 37 1 0.000000299 0.000001190 0.000001240 38 1 0.000000589 0.000000428 -0.000000408 39 1 0.000002312 -0.000000326 -0.000001122 40 1 -0.000000739 -0.000000388 0.000002775 41 1 -0.000001741 -0.000001253 0.000000125 42 1 -0.000003080 0.000000711 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022286 RMS 0.000005325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014866 RMS 0.000002416 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 2 3 4 5 6 7 8 9 10 11 12 DE= -5.53D-08 DEPred=-1.52D-08 R= 3.65D+00 Trust test= 3.65D+00 RLast= 3.39D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00423 0.00624 0.00702 0.01036 Eigenvalues --- 0.01161 0.01363 0.01467 0.01542 0.01618 Eigenvalues --- 0.01857 0.01926 0.02286 0.02647 0.02683 Eigenvalues --- 0.02791 0.02804 0.02817 0.02833 0.02839 Eigenvalues --- 0.02847 0.02856 0.03168 0.03960 0.04318 Eigenvalues --- 0.04795 0.04954 0.05055 0.05353 0.05662 Eigenvalues --- 0.05806 0.05996 0.06399 0.06487 0.06798 Eigenvalues --- 0.06908 0.07051 0.07214 0.07552 0.09223 Eigenvalues --- 0.09961 0.10039 0.10073 0.10665 0.10710 Eigenvalues --- 0.11134 0.11180 0.11587 0.12461 0.14239 Eigenvalues --- 0.15241 0.15521 0.15967 0.15985 0.15999 Eigenvalues --- 0.16000 0.16003 0.16012 0.16022 0.16030 Eigenvalues --- 0.16078 0.16148 0.16170 0.16993 0.18242 Eigenvalues --- 0.18883 0.19843 0.20741 0.21082 0.22020 Eigenvalues --- 0.22821 0.22993 0.23839 0.24673 0.24991 Eigenvalues --- 0.27300 0.27623 0.27894 0.28493 0.28725 Eigenvalues --- 0.29378 0.31139 0.31352 0.31528 0.31731 Eigenvalues --- 0.31815 0.31860 0.31875 0.31957 0.31966 Eigenvalues --- 0.32047 0.32086 0.32091 0.32108 0.32195 Eigenvalues --- 0.32955 0.33281 0.33313 0.33592 0.34119 Eigenvalues --- 0.34609 0.37632 0.39295 0.39626 0.40353 Eigenvalues --- 0.42333 0.43111 0.43319 0.44215 0.45067 Eigenvalues --- 0.46679 0.50232 0.50299 0.51802 0.55234 Eigenvalues --- 0.56135 0.56787 0.59118 0.59363 0.60801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.80075204D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.83734 -0.83734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072968 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69336 -0.00001 0.00001 -0.00002 -0.00001 2.69335 R2 2.89342 0.00000 0.00002 0.00001 0.00003 2.89345 R3 2.86671 0.00000 -0.00001 0.00001 0.00001 2.86672 R4 2.08515 -0.00000 -0.00000 -0.00000 -0.00001 2.08515 R5 2.70209 0.00000 -0.00007 0.00002 -0.00005 2.70204 R6 2.67637 -0.00000 0.00002 -0.00001 0.00001 2.67638 R7 2.83874 -0.00000 0.00002 -0.00001 0.00001 2.83875 R8 2.08825 0.00000 0.00001 -0.00000 0.00000 2.08825 R9 2.70121 -0.00001 0.00001 -0.00001 -0.00000 2.70121 R10 2.88130 0.00000 0.00000 0.00001 0.00002 2.88131 R11 2.08207 -0.00000 0.00000 -0.00000 0.00000 2.08207 R12 2.06435 -0.00000 -0.00000 0.00000 0.00000 2.06435 R13 2.08333 -0.00000 0.00001 -0.00000 0.00001 2.08333 R14 2.67865 -0.00000 -0.00004 -0.00000 -0.00005 2.67860 R15 2.71926 0.00001 -0.00003 0.00003 0.00000 2.71927 R16 2.91689 -0.00000 0.00002 -0.00001 0.00001 2.91690 R17 2.07789 -0.00000 0.00000 -0.00001 -0.00000 2.07788 R18 2.61323 0.00000 0.00000 -0.00001 -0.00000 2.61322 R19 2.89544 0.00000 0.00000 -0.00000 0.00000 2.89544 R20 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08130 R21 2.67339 0.00000 -0.00001 0.00001 -0.00001 2.67338 R22 2.68990 0.00000 0.00000 0.00001 0.00001 2.68991 R23 2.08279 -0.00000 -0.00000 -0.00000 -0.00001 2.08279 R24 1.83517 -0.00000 -0.00001 -0.00000 -0.00001 1.83517 R25 1.83752 -0.00000 -0.00001 0.00000 -0.00001 1.83751 R26 2.69380 0.00000 -0.00000 0.00000 0.00000 2.69380 R27 2.06399 -0.00000 0.00000 -0.00000 -0.00000 2.06399 R28 2.07090 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R29 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 R30 2.63108 -0.00001 -0.00001 -0.00002 -0.00003 2.63105 R31 2.65232 0.00001 -0.00001 0.00002 0.00001 2.65232 R32 2.64257 0.00001 -0.00001 0.00002 0.00001 2.64258 R33 2.05540 -0.00000 -0.00000 -0.00000 -0.00000 2.05540 R34 2.64329 -0.00001 0.00000 -0.00003 -0.00003 2.64326 R35 2.04808 0.00000 -0.00001 0.00001 0.00000 2.04808 R36 2.65564 0.00001 -0.00000 0.00001 0.00001 2.65565 R37 2.57727 -0.00000 0.00001 -0.00002 -0.00001 2.57726 R38 2.61901 -0.00001 -0.00001 -0.00001 -0.00003 2.61898 R39 2.05131 -0.00000 0.00000 -0.00000 0.00000 2.05132 R40 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R41 2.68125 -0.00000 0.00001 -0.00001 -0.00000 2.68125 R42 2.07508 -0.00000 -0.00000 -0.00000 -0.00000 2.07508 R43 2.07497 -0.00000 -0.00000 0.00000 -0.00000 2.07497 R44 2.06256 -0.00000 0.00000 -0.00000 0.00000 2.06256 A1 1.92243 -0.00000 -0.00002 -0.00001 -0.00003 1.92240 A2 1.92670 0.00000 0.00000 0.00001 0.00001 1.92671 A3 1.91054 0.00000 -0.00000 0.00001 0.00000 1.91054 A4 1.90655 -0.00000 -0.00001 0.00000 -0.00000 1.90654 A5 1.89590 0.00000 0.00001 0.00001 0.00002 1.89592 A6 1.90132 -0.00000 0.00001 -0.00001 -0.00000 1.90132 A7 1.93133 -0.00000 0.00003 -0.00002 0.00002 1.93135 A8 1.93846 0.00000 -0.00000 0.00001 0.00001 1.93846 A9 1.89658 -0.00000 0.00002 -0.00001 0.00002 1.89659 A10 1.88448 0.00000 0.00003 -0.00001 0.00002 1.88450 A11 1.90224 -0.00000 -0.00002 0.00001 -0.00002 1.90223 A12 1.90144 0.00000 -0.00002 0.00001 -0.00001 1.90143 A13 1.94097 -0.00000 -0.00001 -0.00001 -0.00002 1.94095 A14 1.97852 -0.00000 0.00000 -0.00001 -0.00001 1.97851 A15 1.89158 -0.00000 0.00001 -0.00001 0.00001 1.89158 A16 1.93517 0.00000 0.00001 -0.00000 0.00000 1.93517 A17 1.86418 0.00000 0.00000 0.00000 0.00001 1.86419 A18 1.91761 -0.00000 0.00000 0.00000 0.00000 1.91761 A19 1.95765 -0.00000 -0.00002 -0.00000 -0.00002 1.95763 A20 1.89741 0.00000 -0.00001 0.00001 -0.00000 1.89740 A21 1.88524 0.00000 -0.00001 0.00001 0.00000 1.88525 A22 1.89488 -0.00000 -0.00003 -0.00001 -0.00005 1.89483 A23 1.92180 0.00000 0.00003 0.00001 0.00004 1.92184 A24 1.89135 0.00000 -0.00001 -0.00000 -0.00002 1.89134 A25 1.94057 -0.00000 0.00000 -0.00000 -0.00000 1.94057 A26 1.92873 0.00000 0.00003 -0.00001 0.00002 1.92875 A27 1.95440 -0.00000 0.00001 -0.00002 -0.00000 1.95440 A28 1.90645 -0.00000 0.00003 -0.00002 0.00002 1.90647 A29 1.90729 -0.00000 0.00000 -0.00001 -0.00001 1.90728 A30 1.89917 0.00000 -0.00001 0.00001 -0.00000 1.89917 A31 1.90341 0.00000 -0.00005 0.00003 -0.00002 1.90339 A32 2.01002 0.00000 -0.00000 0.00001 0.00000 2.01002 A33 1.83473 -0.00000 0.00003 -0.00002 0.00001 1.83474 A34 1.92654 0.00000 0.00002 -0.00000 0.00002 1.92656 A35 1.89640 0.00000 0.00003 -0.00001 0.00002 1.89642 A36 1.89422 -0.00000 -0.00006 0.00003 -0.00003 1.89419 A37 1.87098 -0.00000 -0.00003 0.00000 -0.00003 1.87096 A38 1.93984 -0.00000 0.00001 -0.00000 0.00001 1.93985 A39 1.93558 0.00000 0.00002 -0.00001 0.00001 1.93559 A40 1.89949 0.00000 -0.00000 -0.00000 -0.00000 1.89948 A41 1.97552 0.00000 -0.00000 0.00002 0.00001 1.97553 A42 1.90076 -0.00000 0.00000 -0.00000 -0.00000 1.90076 A43 1.86456 -0.00000 -0.00001 -0.00001 -0.00002 1.86454 A44 1.89993 -0.00000 0.00001 0.00000 0.00001 1.89995 A45 1.92203 0.00000 0.00001 -0.00001 0.00000 1.92203 A46 1.86508 0.00000 0.00000 0.00001 0.00001 1.86509 A47 1.84481 -0.00000 0.00002 -0.00001 0.00001 1.84482 A48 2.04089 -0.00000 0.00001 -0.00002 -0.00001 2.04089 A49 1.84558 0.00000 0.00001 -0.00001 0.00000 1.84558 A50 1.94856 0.00000 -0.00000 0.00000 0.00000 1.94856 A51 1.94439 -0.00000 -0.00000 -0.00000 -0.00001 1.94439 A52 1.90404 -0.00000 0.00000 -0.00001 -0.00001 1.90403 A53 1.89960 0.00000 -0.00001 0.00001 0.00000 1.89960 A54 1.91940 0.00000 -0.00001 0.00001 0.00001 1.91941 A55 2.11001 0.00000 0.00003 0.00001 0.00003 2.11005 A56 2.09904 -0.00000 -0.00003 -0.00001 -0.00004 2.09900 A57 2.07408 -0.00000 0.00000 0.00000 0.00000 2.07409 A58 2.11676 -0.00000 -0.00000 -0.00000 -0.00000 2.11676 A59 2.08997 0.00000 -0.00001 0.00002 0.00001 2.08998 A60 2.07645 -0.00000 0.00001 -0.00002 -0.00001 2.07645 A61 2.08316 0.00000 0.00001 -0.00001 0.00000 2.08316 A62 2.08541 -0.00000 -0.00001 -0.00000 -0.00001 2.08541 A63 2.11461 0.00000 -0.00000 0.00001 0.00000 2.11461 A64 2.08967 0.00000 -0.00001 0.00002 0.00000 2.08967 A65 2.17662 -0.00000 0.00003 -0.00003 -0.00000 2.17661 A66 2.01689 0.00000 -0.00002 0.00002 0.00000 2.01690 A67 2.09739 -0.00000 0.00001 -0.00001 -0.00000 2.09739 A68 2.06687 0.00000 -0.00002 0.00001 -0.00001 2.06685 A69 2.11893 0.00000 0.00001 0.00000 0.00001 2.11894 A70 2.10531 -0.00000 0.00000 -0.00000 -0.00000 2.10530 A71 2.08230 0.00000 -0.00001 -0.00000 -0.00001 2.08230 A72 2.09556 0.00000 0.00001 0.00000 0.00001 2.09557 A73 2.06479 -0.00001 0.00005 -0.00008 -0.00004 2.06476 A74 1.94731 -0.00000 0.00000 -0.00001 -0.00000 1.94731 A75 1.94718 0.00000 -0.00000 -0.00000 -0.00000 1.94717 A76 1.84842 0.00000 0.00000 -0.00000 0.00000 1.84842 A77 1.90514 0.00000 0.00001 -0.00000 0.00000 1.90515 A78 1.90721 0.00000 -0.00001 0.00001 0.00000 1.90721 A79 1.90736 -0.00000 -0.00000 0.00000 -0.00000 1.90735 D1 -1.02669 0.00000 -0.00002 -0.00001 -0.00002 -1.02671 D2 -3.13360 0.00000 -0.00000 -0.00001 -0.00001 -3.13361 D3 1.05679 0.00000 -0.00002 0.00000 -0.00001 1.05678 D4 0.99224 -0.00000 -0.00001 0.00000 -0.00000 0.99224 D5 -1.05519 -0.00000 0.00003 0.00000 0.00004 -1.05515 D6 3.11435 -0.00000 0.00001 0.00002 0.00002 3.11437 D7 3.11121 0.00000 -0.00002 0.00001 -0.00001 3.11120 D8 1.06377 0.00000 0.00002 0.00001 0.00003 1.06381 D9 -1.04987 0.00000 -0.00001 0.00002 0.00001 -1.04986 D10 -1.10013 -0.00000 0.00000 -0.00000 -0.00000 -1.10013 D11 3.13562 -0.00000 0.00004 -0.00000 0.00004 3.13566 D12 1.02198 -0.00000 0.00001 0.00001 0.00002 1.02200 D13 3.08829 -0.00000 -0.00004 -0.00003 -0.00007 3.08822 D14 -1.12467 -0.00000 -0.00006 -0.00003 -0.00009 -1.12476 D15 1.01936 -0.00000 -0.00005 -0.00003 -0.00008 1.01927 D16 0.97191 -0.00000 -0.00002 -0.00002 -0.00004 0.97188 D17 3.04214 -0.00000 -0.00004 -0.00002 -0.00006 3.04208 D18 -1.09702 -0.00000 -0.00003 -0.00002 -0.00005 -1.09707 D19 -1.09655 -0.00000 -0.00004 -0.00003 -0.00006 -1.09662 D20 0.97368 -0.00000 -0.00006 -0.00003 -0.00008 0.97359 D21 3.11770 -0.00000 -0.00005 -0.00003 -0.00007 3.11762 D22 1.03533 0.00000 0.00000 0.00003 0.00003 1.03536 D23 3.12764 0.00000 -0.00002 0.00004 0.00003 3.12767 D24 -1.04836 0.00000 0.00001 0.00002 0.00003 -1.04833 D25 -1.04807 -0.00000 0.00003 -0.00002 0.00001 -1.04807 D26 -3.13701 -0.00000 0.00002 -0.00003 -0.00000 -3.13701 D27 1.02544 -0.00000 0.00006 -0.00002 0.00003 1.02547 D28 1.99199 0.00000 0.00119 0.00006 0.00125 1.99324 D29 -1.13844 0.00000 0.00104 0.00004 0.00108 -1.13736 D30 -2.17649 0.00000 0.00119 0.00007 0.00125 -2.17524 D31 0.97626 0.00000 0.00104 0.00005 0.00109 0.97735 D32 -0.07998 0.00000 0.00114 0.00008 0.00122 -0.07876 D33 3.07277 0.00000 0.00099 0.00006 0.00106 3.07383 D34 1.01311 -0.00000 -0.00002 -0.00001 -0.00003 1.01308 D35 -1.09294 -0.00000 -0.00004 -0.00000 -0.00004 -1.09298 D36 3.12570 -0.00000 -0.00003 -0.00001 -0.00004 3.12566 D37 -0.95892 0.00000 0.00000 0.00001 0.00001 -0.95891 D38 1.09079 -0.00000 -0.00005 -0.00000 -0.00006 1.09073 D39 -3.06937 -0.00000 -0.00003 -0.00002 -0.00005 -3.06941 D40 1.15800 0.00000 0.00002 0.00000 0.00002 1.15802 D41 -3.07548 -0.00000 -0.00004 -0.00001 -0.00004 -3.07553 D42 -0.95245 0.00000 -0.00001 -0.00002 -0.00003 -0.95249 D43 -3.01268 0.00000 -0.00000 0.00001 0.00000 -3.01267 D44 -0.96297 -0.00000 -0.00005 -0.00000 -0.00006 -0.96303 D45 1.16006 -0.00000 -0.00003 -0.00002 -0.00005 1.16001 D46 1.11140 -0.00000 -0.00003 0.00000 -0.00003 1.11137 D47 -3.08295 -0.00000 -0.00003 0.00003 0.00000 -3.08295 D48 -0.98187 0.00000 -0.00002 0.00002 -0.00001 -0.98187 D49 -1.07223 0.00000 0.00008 -0.00003 0.00004 -1.07219 D50 1.00881 0.00000 0.00004 -0.00002 0.00002 1.00883 D51 3.00333 -0.00000 0.00007 -0.00004 0.00003 3.00336 D52 0.98742 -0.00000 -0.00007 0.00005 -0.00002 0.98740 D53 -1.05956 -0.00000 -0.00007 0.00006 -0.00001 -1.05957 D54 3.11730 -0.00000 -0.00008 0.00006 -0.00002 3.11729 D55 -1.09602 0.00000 -0.00006 0.00005 -0.00001 -1.09603 D56 3.14019 0.00000 -0.00006 0.00006 0.00000 3.14019 D57 1.03386 0.00000 -0.00007 0.00006 -0.00000 1.03386 D58 3.13019 0.00000 -0.00006 0.00005 -0.00001 3.13018 D59 1.08321 0.00000 -0.00006 0.00006 0.00000 1.08321 D60 -1.02312 0.00000 -0.00007 0.00006 -0.00001 -1.02312 D61 1.21483 0.00000 -0.00002 0.00005 0.00002 1.21485 D62 -0.93182 0.00000 -0.00005 0.00005 0.00000 -0.93182 D63 -3.02699 -0.00000 -0.00001 0.00003 0.00002 -3.02697 D64 -0.95591 -0.00000 0.00004 -0.00002 0.00002 -0.95589 D65 -3.09457 -0.00000 0.00006 -0.00004 0.00002 -3.09455 D66 1.11355 -0.00000 0.00005 -0.00003 0.00002 1.11357 D67 1.10671 0.00000 0.00008 -0.00004 0.00004 1.10675 D68 -1.03195 -0.00000 0.00010 -0.00005 0.00004 -1.03191 D69 -3.10702 -0.00000 0.00009 -0.00004 0.00004 -3.10697 D70 -3.05867 0.00000 0.00009 -0.00005 0.00004 -3.05863 D71 1.08585 -0.00000 0.00011 -0.00007 0.00004 1.08589 D72 -0.98922 -0.00000 0.00010 -0.00006 0.00004 -0.98917 D73 -2.94244 0.00000 -0.00038 0.00022 -0.00017 -2.94261 D74 -0.82069 0.00000 -0.00038 0.00023 -0.00016 -0.82085 D75 1.25884 0.00000 -0.00040 0.00022 -0.00018 1.25866 D76 1.01802 0.00000 0.00005 0.00012 0.00017 1.01819 D77 3.10835 0.00000 0.00004 0.00012 0.00016 3.10851 D78 -1.11418 0.00000 0.00005 0.00012 0.00016 -1.11402 D79 -2.93904 0.00000 -0.00002 0.00010 0.00008 -2.93896 D80 -0.87043 0.00000 -0.00001 0.00008 0.00007 -0.87036 D81 1.28308 0.00000 -0.00002 0.00009 0.00007 1.28315 D82 -3.13011 -0.00000 -0.00014 -0.00001 -0.00015 -3.13025 D83 0.01246 -0.00000 -0.00014 -0.00001 -0.00015 0.01231 D84 0.00049 -0.00000 0.00001 0.00000 0.00001 0.00050 D85 -3.14013 -0.00000 0.00001 0.00000 0.00001 -3.14012 D86 3.13053 0.00000 0.00013 0.00001 0.00013 3.13067 D87 -0.01656 0.00000 0.00016 0.00002 0.00018 -0.01637 D88 -0.00013 -0.00000 -0.00002 -0.00001 -0.00003 -0.00016 D89 3.13597 0.00000 0.00002 0.00000 0.00002 3.13599 D90 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00015 D91 -3.13994 0.00000 -0.00000 0.00002 0.00001 -3.13993 D92 3.14047 0.00000 0.00001 0.00001 0.00001 3.14048 D93 0.00068 0.00000 -0.00000 0.00002 0.00002 0.00070 D94 -0.00053 -0.00000 -0.00001 -0.00000 -0.00001 -0.00055 D95 -3.14139 0.00000 -0.00003 0.00001 -0.00002 -3.14141 D96 3.13922 -0.00000 -0.00000 -0.00002 -0.00002 3.13920 D97 -0.00163 -0.00000 -0.00002 -0.00001 -0.00003 -0.00166 D98 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D99 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D100 -3.14138 -0.00000 0.00002 -0.00001 0.00000 -3.14137 D101 0.00171 -0.00000 0.00002 -0.00001 0.00000 0.00172 D102 0.00339 -0.00000 0.00011 -0.00017 -0.00006 0.00333 D103 -3.13750 -0.00000 0.00009 -0.00015 -0.00007 -3.13756 D104 -0.00055 0.00000 0.00001 0.00001 0.00002 -0.00053 D105 -3.13661 -0.00000 -0.00002 -0.00001 -0.00003 -3.13663 D106 3.13950 0.00000 0.00002 0.00001 0.00002 3.13952 D107 0.00344 -0.00000 -0.00002 -0.00001 -0.00003 0.00342 D108 -1.06992 0.00000 -0.00009 0.00016 0.00007 -1.06984 D109 1.06621 0.00000 -0.00008 0.00015 0.00008 1.06628 D110 3.13979 0.00000 -0.00008 0.00015 0.00007 3.13986 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003834 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-9.003776D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027664 -0.042121 -0.008497 2 8 0 -0.029129 -0.136678 1.413622 3 6 0 1.307158 -0.115731 1.921947 4 8 0 1.974842 1.076475 1.549547 5 6 0 2.074219 1.252096 0.134445 6 6 0 0.666129 1.249301 -0.450417 7 1 0 0.113803 2.105956 -0.030320 8 8 0 0.699022 1.325323 -1.865450 9 6 0 -0.621715 1.401967 -2.431513 10 6 0 -1.408273 0.126419 -2.061554 11 6 0 -1.448280 -0.053558 -0.540486 12 8 0 -2.131531 -1.276507 -0.288000 13 1 0 -2.130489 -1.406260 0.674420 14 1 0 -2.002674 0.789216 -0.096479 15 1 0 -0.881265 -0.745981 -2.478948 16 8 0 -2.713283 0.231669 -2.597493 17 1 0 -3.223085 -0.490562 -2.192541 18 1 0 -1.143260 2.277665 -2.018965 19 8 0 -0.512098 1.652829 -3.787001 20 6 0 0.004575 0.600989 -4.598625 21 1 0 0.210063 1.051482 -5.572156 22 1 0 0.935635 0.193927 -4.188309 23 1 0 -0.730726 -0.202723 -4.728311 24 1 0 2.670304 0.444848 -0.320486 25 1 0 2.587194 2.202325 -0.030722 26 6 0 1.252698 -0.197689 3.420921 27 6 0 1.755084 -1.307530 4.094966 28 6 0 1.696411 -1.398222 5.489179 29 6 0 1.121991 -0.353538 6.220743 30 6 0 0.613256 0.770708 5.548323 31 6 0 0.679077 0.844356 4.165940 32 1 0 0.289838 1.715437 3.648679 33 1 0 0.174139 1.569983 6.137106 34 8 0 1.008243 -0.327812 7.579574 35 6 0 1.507760 -1.431963 8.317469 36 1 0 0.990594 -2.363134 8.050540 37 1 0 2.587355 -1.563279 8.166173 38 1 0 1.316269 -1.201594 9.367015 39 1 0 2.097808 -2.274904 5.984083 40 1 0 2.204019 -2.122999 3.532392 41 1 0 1.848436 -0.978781 1.493800 42 1 0 0.520787 -0.900082 -0.433498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425260 0.000000 3 C 2.348144 1.429858 0.000000 4 O 2.772867 2.346512 1.416277 0.000000 5 C 2.472517 2.826492 2.377919 1.429417 0.000000 6 C 1.531148 2.424657 2.811110 2.396343 1.524725 7 H 2.152841 2.671106 3.189253 2.649393 2.144634 8 O 2.417902 3.663327 4.097663 3.654019 2.428190 9 C 2.882584 4.183736 4.997656 4.764125 3.724870 10 C 2.479825 3.748081 4.827057 5.038664 4.268174 11 C 1.517001 2.416493 3.695927 4.166891 3.816839 12 O 2.455216 2.935102 4.249217 5.076949 4.925508 13 H 2.597907 2.563976 3.878040 4.876840 5.003798 14 H 2.144651 2.651899 3.980949 4.314227 4.109579 15 H 2.706876 4.031065 4.955227 5.263788 4.422331 16 O 3.740376 4.840393 6.058875 6.315866 5.605794 17 H 3.896391 4.830218 6.131281 6.593730 6.042611 18 H 3.266182 4.342003 5.221463 4.888732 4.005138 19 O 4.169487 5.521058 6.247366 5.915725 4.714590 20 C 4.635073 6.057425 6.687919 6.473643 5.206660 21 H 5.675102 7.090137 7.663392 7.337147 6.006714 22 H 4.295869 5.694006 6.129367 5.897613 4.593723 23 H 4.774592 6.182228 6.956038 6.954707 5.799190 24 H 2.759259 3.260712 2.683453 2.092760 1.101785 25 H 3.446087 3.795024 3.290105 2.034640 1.092409 26 C 3.663937 2.382446 1.502200 2.376347 3.684793 27 C 4.649501 3.426940 2.518538 3.494414 4.726443 28 C 5.919112 4.602080 3.810701 4.660724 5.986660 29 C 6.342091 4.947779 4.309349 4.959068 6.366147 30 C 5.652408 4.281560 3.797088 4.235282 5.628163 31 C 4.325650 3.006533 2.520270 2.928891 4.285514 32 H 4.069982 2.920197 2.714723 2.766562 3.968443 33 H 6.356732 5.026461 4.678988 4.952956 6.304228 34 O 7.663782 6.255529 5.669487 6.266384 7.685205 35 C 8.579679 7.190472 6.532642 7.232924 8.630581 36 H 8.448197 7.074293 6.535342 7.420415 8.769761 37 H 8.716506 7.380930 6.536411 7.150050 8.526330 38 H 9.542052 8.136375 7.523844 8.169218 9.583081 39 H 6.738988 5.475854 4.667773 5.559853 6.830706 40 H 4.674223 3.663551 2.725255 3.771051 4.791050 41 H 2.579531 2.059324 1.105055 2.059894 2.622144 42 H 1.103413 2.072931 2.604170 3.154920 2.714328 6 7 8 9 10 6 C 0.000000 7 H 1.102453 0.000000 8 O 1.417456 2.078358 0.000000 9 C 2.367823 2.608124 1.438974 0.000000 10 C 2.856532 3.218881 2.432390 1.543556 0.000000 11 C 2.485213 2.713645 2.875370 2.525420 1.532202 12 O 3.772664 4.068043 4.155707 3.748122 2.374195 13 H 4.017255 4.227193 4.681732 4.450770 3.218114 14 H 2.731201 2.493522 3.273504 2.781168 2.157344 15 H 3.238907 3.888377 2.676562 2.164092 1.101379 16 O 4.131094 4.253909 3.657293 2.402458 1.414694 17 H 4.603054 4.748886 4.334437 3.225818 1.921292 18 H 2.606101 2.358897 2.079549 1.099569 2.167927 19 O 3.561439 3.835326 2.294870 1.382858 2.471887 20 C 4.250363 4.811056 2.911556 2.393779 2.942462 21 H 5.145808 5.642085 3.748832 3.267772 3.974805 22 H 3.893365 4.649746 2.594555 2.640271 3.165683 23 H 4.728632 5.302296 3.546135 2.803961 2.771100 24 H 2.163503 3.062544 2.654827 4.026152 4.446067 25 H 2.185152 2.475268 2.774987 4.086742 4.939375 26 C 4.174338 4.302897 5.529181 6.350063 6.102732 27 C 5.327637 5.600328 6.601041 7.455566 7.068648 28 C 6.584046 6.726721 7.905887 8.715051 8.305249 29 C 6.876138 6.792742 8.269461 8.999101 8.673468 30 C 6.018033 5.757916 7.434984 8.099470 7.900121 31 C 4.634102 4.418119 6.050570 6.747546 6.607129 32 H 4.142640 3.703853 5.543035 6.156129 6.165657 33 H 6.613649 6.190966 8.023482 8.607139 8.473838 34 O 8.190549 8.039512 9.593590 10.289352 9.949736 35 C 9.207244 9.173090 10.580573 11.318411 10.892930 36 H 9.242361 9.275874 10.583789 11.253842 10.686762 37 H 9.265384 9.314733 10.608642 11.463061 11.109750 38 H 10.139602 10.034726 11.529726 12.236812 11.823660 39 H 7.474792 7.700731 8.748337 9.577965 9.098968 40 H 5.440614 5.911513 6.579714 7.481866 7.028568 41 H 3.184679 3.853245 4.232565 5.213222 4.946531 42 H 2.154358 3.060139 2.652297 3.255273 2.724985 11 12 13 14 15 11 C 0.000000 12 O 1.423441 0.000000 13 H 1.941960 0.971128 0.000000 14 H 1.102163 2.078581 2.330395 0.000000 15 H 2.135086 2.577766 3.455468 3.048040 0.000000 16 O 2.431638 2.819005 3.705115 2.659115 2.079938 17 H 2.463776 2.331626 3.201834 2.742392 2.373054 18 H 2.777326 4.074931 4.669074 2.578764 3.069635 19 O 3.785242 4.842168 5.646370 4.072788 2.757095 20 C 4.359784 5.164246 6.032624 4.932930 2.663094 21 H 5.411924 6.230964 7.109036 5.911686 3.740295 22 H 4.364736 5.175143 5.967232 5.072584 2.665796 23 H 4.251472 4.778245 5.709408 4.904657 2.318927 24 H 4.154461 5.101151 5.240616 4.691002 4.323271 25 H 4.651228 5.868120 5.981274 4.802925 5.168803 26 C 4.796748 5.135460 4.522152 4.893213 6.297846 27 C 5.772469 5.858082 5.177601 6.007104 7.105070 28 C 6.932103 6.931359 6.150376 7.047531 8.400052 29 C 7.239509 7.334917 6.515254 7.139798 8.935976 30 C 6.480967 6.766654 6.001854 6.221513 8.304879 31 C 5.242361 5.677602 5.014942 5.036174 7.008450 32 H 4.868213 5.505651 4.944612 4.487728 6.706554 33 H 7.061045 7.395986 6.634023 6.648736 8.984094 34 O 8.487938 8.523903 7.661321 8.320767 10.242996 35 C 9.439361 9.344661 8.464851 9.383566 11.078837 36 H 9.224314 8.969931 8.066220 9.234224 10.816153 37 H 9.714500 9.686236 8.854889 9.740330 11.225770 38 H 10.349845 10.252426 9.353247 10.224306 12.056681 39 H 7.751071 7.630407 6.842919 7.948334 9.101393 40 H 5.848949 5.840286 5.241152 6.272637 6.895750 41 H 3.982800 4.370765 4.084845 4.526130 4.825784 42 H 2.145990 2.682845 2.917698 3.055350 2.484625 16 17 18 19 20 16 O 0.000000 17 H 0.972368 0.000000 18 H 2.643061 3.466826 0.000000 19 O 2.877472 3.806032 1.978570 0.000000 20 C 3.395244 4.171152 3.283810 1.425500 0.000000 21 H 4.250490 5.058280 3.995018 2.017402 1.092215 22 H 3.980795 4.663321 3.656477 2.094128 1.095870 23 H 2.942722 3.567187 3.696358 2.092113 1.097015 24 H 5.849207 6.253928 4.559311 4.858357 5.043111 25 H 6.210222 6.759027 4.227892 4.900734 5.486341 26 C 7.220433 7.185357 6.438971 7.648075 8.155293 27 C 8.192951 8.061163 7.657295 8.719475 9.071122 28 C 9.353940 9.167012 8.828822 10.011690 10.422233 29 C 9.633954 9.470048 8.941329 10.336861 10.918720 30 C 8.815369 8.730939 7.913287 9.444196 10.166604 31 C 7.591279 7.578863 6.605175 8.082191 8.793849 32 H 7.087663 7.164280 5.872994 7.479062 8.327148 33 H 9.296317 9.228759 8.292035 9.948150 10.780706 34 O 10.850598 10.650111 10.175924 11.637586 12.254736 35 C 11.820375 11.564058 11.297394 12.653615 13.161228 36 H 11.568592 11.233091 11.290938 12.590212 13.029184 37 H 12.131575 11.925389 11.506841 12.760421 13.202078 38 H 12.705942 12.439238 12.157099 13.583770 14.142452 39 H 10.152484 9.917305 9.761105 10.849552 11.164501 40 H 8.203646 8.055630 7.835029 8.672236 8.852745 41 H 6.246051 6.288703 5.647495 6.354868 6.558440 42 H 4.052523 4.156743 3.921840 4.339377 4.457350 21 22 23 24 25 21 H 0.000000 22 H 1.782383 0.000000 23 H 1.780503 1.796022 0.000000 24 H 5.831024 4.246422 5.604934 0.000000 25 H 6.138623 4.903758 6.233795 1.783142 0.000000 26 C 9.139089 7.625895 8.387131 4.052232 4.410757 27 C 10.070019 8.458045 9.233096 4.837838 5.480218 28 C 11.426435 9.837047 10.569641 6.172323 6.650318 29 C 11.911262 10.425105 11.105723 6.769222 6.910865 30 C 11.131327 9.759027 10.409758 6.227403 6.088653 31 C 9.751585 8.383458 9.065960 4.924694 4.805930 32 H 9.245053 8.009396 8.654181 4.799509 4.364962 33 H 11.720791 10.444501 11.046201 7.014076 6.653179 34 O 13.247927 11.779667 12.430756 8.109895 8.173817 35 C 14.169446 12.623998 13.293390 8.915615 9.168725 36 H 14.065799 12.503240 13.073995 8.987784 9.418033 37 H 14.185563 12.587660 13.383889 8.721401 9.020469 38 H 15.148560 13.632284 14.278170 9.919267 10.075682 39 H 12.172719 10.532014 11.271642 6.890021 7.514183 40 H 9.846115 8.160035 8.974375 4.653593 5.617030 41 H 7.532196 5.873229 6.780045 2.448228 3.604076 42 H 5.505539 3.932882 4.527473 2.538116 3.749292 26 27 28 29 30 26 C 0.000000 27 C 1.392292 0.000000 28 C 2.432253 1.398391 0.000000 29 C 2.807201 2.414505 1.398752 0.000000 30 C 2.423328 2.781203 2.425073 1.405307 0.000000 31 C 1.403550 2.406957 2.795547 2.419367 1.385907 32 H 2.153839 3.388871 3.880819 3.404210 2.146103 33 H 3.415496 3.866497 3.398141 2.146008 1.085509 34 O 4.167864 3.695959 2.447265 1.363827 2.342807 35 C 5.056152 4.231570 2.834775 2.389159 3.649667 36 H 5.117737 4.164770 2.826624 2.721011 4.027957 37 H 5.115034 4.163269 2.826186 2.719461 4.024637 38 H 6.030581 5.291340 3.901382 3.264349 4.355067 39 H 3.405706 2.149891 1.083799 2.167919 3.416070 40 H 2.150409 1.087668 2.147553 3.395439 3.868855 41 H 2.163054 2.623520 4.020211 4.823136 4.585361 42 H 3.985673 4.711315 6.058740 6.703661 6.211462 31 32 33 34 35 31 C 0.000000 32 H 1.085288 0.000000 33 H 2.160322 2.495358 0.000000 34 O 3.624255 4.488085 2.525484 0.000000 35 C 4.806613 5.760821 3.942614 1.418857 0.000000 36 H 5.047291 6.041704 4.449409 2.089176 1.098085 37 H 5.043817 6.036250 4.445004 2.089036 1.098026 38 H 5.625220 6.500923 4.406633 2.013285 1.091460 39 H 3.879203 4.964442 4.301985 2.742975 2.550176 40 H 3.395884 4.290828 4.954096 4.586094 4.884595 41 H 3.439704 3.785702 5.555156 6.177891 6.847181 42 H 4.921681 4.853704 7.028102 8.048256 8.822495 36 37 38 39 40 36 H 0.000000 37 H 1.789633 0.000000 38 H 1.785594 1.785637 0.000000 39 H 2.346051 2.346825 3.634148 0.000000 40 H 4.684414 4.683179 5.973267 2.458687 0.000000 41 H 6.755973 6.738561 7.894325 4.680252 2.364642 42 H 8.622073 8.869322 9.837365 6.749997 4.478513 41 42 41 H 0.000000 42 H 2.341649 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 -1.309572 0.216523 0.327286 2 8 0 0.076599 0.442247 0.084502 3 6 0 0.856317 -0.663516 0.546913 4 8 0 0.473865 -1.862855 -0.102052 5 6 0 -0.895618 -2.211630 0.112673 6 6 0 -1.767488 -1.061912 -0.380055 7 1 0 -1.603747 -0.941448 -1.463604 8 8 0 -3.137330 -1.305110 -0.108819 9 6 0 -3.983211 -0.267016 -0.635594 10 6 0 -3.617286 1.075237 0.033004 11 6 0 -2.131904 1.387920 -0.175597 12 8 0 -1.864282 2.600451 0.520343 13 1 0 -0.916439 2.783052 0.413858 14 1 0 -1.943564 1.519859 -1.253504 15 1 0 -3.781719 0.984653 1.118265 16 8 0 -4.434694 2.089725 -0.518373 17 1 0 -4.052839 2.930255 -0.213092 18 1 0 -3.822730 -0.183369 -1.720168 19 8 0 -5.303546 -0.653338 -0.494994 20 6 0 -5.825486 -0.698329 0.830752 21 1 0 -6.784338 -1.215724 0.754360 22 1 0 -5.168337 -1.259038 1.505060 23 1 0 -5.997565 0.309767 1.227708 24 1 0 -1.090427 -2.398201 1.180928 25 1 0 -1.077526 -3.134317 -0.443129 26 6 0 2.303336 -0.388183 0.252067 27 6 0 3.220953 -0.205893 1.283196 28 6 0 4.567137 0.064108 1.017894 29 6 0 5.000176 0.152576 -0.309193 30 6 0 4.080703 -0.030923 -1.355991 31 6 0 2.749915 -0.297447 -1.075444 32 1 0 2.042183 -0.443437 -1.885167 33 1 0 4.440166 0.040105 -2.377789 34 8 0 6.283692 0.409964 -0.691763 35 6 0 7.261526 0.600046 0.318616 36 1 0 7.022618 1.462821 0.954486 37 1 0 7.369838 -0.292795 0.948509 38 1 0 8.200473 0.787612 -0.205295 39 1 0 5.256730 0.199425 1.842983 40 1 0 2.891232 -0.274360 2.317420 41 1 0 0.683295 -0.772331 1.632900 42 1 0 -1.478711 0.099433 1.411353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8458146 0.1072691 0.1009360 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 1895.5088552967 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-13362/513758/Gau-18774.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000300 -0.000005 -0.000007 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) = -1110.13458840 A.U. after 6 cycles NFock= 6 Conv=0.83D-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 0.000005780 0.000002707 0.000005660 2 8 -0.000007717 0.000001266 -0.000004347 3 6 0.000010989 0.000001384 0.000004550 4 8 -0.000001822 0.000001619 -0.000003144 5 6 0.000004042 -0.000001506 0.000006477 6 6 -0.000002498 -0.000001030 0.000010276 7 1 0.000000303 -0.000001402 -0.000001767 8 8 0.000006961 -0.000002807 -0.000002540 9 6 -0.000012672 -0.000003889 -0.000000985 10 6 0.000007773 0.000002554 0.000000402 11 6 -0.000002780 -0.000000014 -0.000001687 12 8 0.000001254 -0.000002054 -0.000001740 13 1 -0.000001593 -0.000000393 0.000002180 14 1 0.000001117 -0.000001209 0.000000397 15 1 0.000000774 0.000002963 -0.000001552 16 8 -0.000003174 -0.000003388 -0.000008014 17 1 -0.000001649 -0.000000225 0.000005983 18 1 0.000003083 -0.000000723 -0.000001471 19 8 -0.000004471 0.000003234 -0.000001648 20 6 -0.000000347 -0.000003971 0.000000178 21 1 0.000001223 0.000000101 0.000000423 22 1 -0.000000360 0.000000531 -0.000000602 23 1 -0.000000373 0.000000875 0.000000606 24 1 -0.000001352 0.000000741 -0.000000190 25 1 -0.000001729 0.000000294 -0.000000915 26 6 0.000002467 -0.000011323 -0.000008040 27 6 0.000002071 0.000005379 -0.000014549 28 6 -0.000001075 0.000002914 0.000016245 29 6 0.000002248 -0.000010891 -0.000003453 30 6 -0.000004067 0.000005832 0.000001039 31 6 -0.000002382 0.000007748 0.000002854 32 1 -0.000001632 -0.000000718 0.000000371 33 1 -0.000000081 -0.000000035 -0.000001405 34 8 0.000004516 0.000004063 0.000001923 35 6 -0.000002956 -0.000000980 0.000000373 36 1 0.000001907 0.000001016 -0.000000531 37 1 0.000000537 0.000000726 0.000001112 38 1 0.000000618 0.000000418 -0.000000395 39 1 0.000000754 0.000000701 -0.000002653 40 1 -0.000000271 -0.000000463 0.000001973 41 1 -0.000001595 -0.000000152 -0.000000352 42 1 -0.000001823 0.000000111 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016245 RMS 0.000004078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011138 RMS 0.000001947 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.11D-08 DEPred=-9.00D-09 R= 4.56D+00 Trust test= 4.56D+00 RLast= 2.92D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00411 0.00593 0.00684 0.01017 Eigenvalues --- 0.01078 0.01312 0.01473 0.01542 0.01571 Eigenvalues --- 0.01850 0.01891 0.02239 0.02646 0.02717 Eigenvalues --- 0.02792 0.02799 0.02810 0.02828 0.02839 Eigenvalues --- 0.02846 0.02854 0.03169 0.04002 0.04391 Eigenvalues --- 0.04798 0.04952 0.05071 0.05380 0.05663 Eigenvalues --- 0.05813 0.06020 0.06401 0.06481 0.06800 Eigenvalues --- 0.06911 0.07050 0.07214 0.07537 0.09235 Eigenvalues --- 0.09990 0.10052 0.10074 0.10665 0.10693 Eigenvalues --- 0.11083 0.11332 0.11526 0.12660 0.14267 Eigenvalues --- 0.15254 0.15640 0.15846 0.15981 0.15999 Eigenvalues --- 0.16001 0.16002 0.16019 0.16020 0.16033 Eigenvalues --- 0.16070 0.16165 0.16219 0.17193 0.18257 Eigenvalues --- 0.19199 0.19862 0.20735 0.21208 0.22025 Eigenvalues --- 0.22935 0.23148 0.23846 0.24584 0.24996 Eigenvalues --- 0.27420 0.27759 0.27977 0.28641 0.29112 Eigenvalues --- 0.29740 0.31203 0.31359 0.31585 0.31735 Eigenvalues --- 0.31821 0.31859 0.31879 0.31960 0.31979 Eigenvalues --- 0.32047 0.32080 0.32103 0.32183 0.32229 Eigenvalues --- 0.32818 0.33288 0.33317 0.33628 0.33733 Eigenvalues --- 0.34449 0.37661 0.39302 0.39719 0.40935 Eigenvalues --- 0.42272 0.42985 0.43337 0.44262 0.44662 Eigenvalues --- 0.46857 0.50203 0.50278 0.52096 0.53377 Eigenvalues --- 0.56155 0.56585 0.59156 0.59363 0.65602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.85396115D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79305 -0.79305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058828 RMS(Int)= 0.00000011 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 2.69335 -0.00000 -0.00001 -0.00001 -0.00001 2.69334 R2 2.89345 -0.00000 0.00002 -0.00001 0.00001 2.89346 R3 2.86672 0.00000 0.00000 0.00001 0.00001 2.86673 R4 2.08515 -0.00000 -0.00000 -0.00000 -0.00001 2.08514 R5 2.70204 0.00001 -0.00004 0.00002 -0.00001 2.70203 R6 2.67638 -0.00000 0.00000 -0.00001 -0.00000 2.67637 R7 2.83875 -0.00001 0.00001 -0.00001 -0.00001 2.83874 R8 2.08825 -0.00000 0.00000 -0.00000 0.00000 2.08825 R9 2.70121 -0.00001 -0.00000 -0.00001 -0.00001 2.70120 R10 2.88131 0.00000 0.00001 0.00000 0.00001 2.88133 R11 2.08207 -0.00000 0.00000 -0.00000 -0.00000 2.08207 R12 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R13 2.08333 -0.00000 0.00001 -0.00001 0.00000 2.08333 R14 2.67860 0.00001 -0.00004 0.00002 -0.00002 2.67859 R15 2.71927 0.00001 0.00000 0.00002 0.00003 2.71929 R16 2.91690 -0.00000 0.00000 -0.00002 -0.00001 2.91689 R17 2.07788 -0.00000 -0.00000 -0.00001 -0.00001 2.07788 R18 2.61322 0.00000 -0.00000 0.00000 -0.00000 2.61322 R19 2.89544 0.00000 0.00000 0.00000 0.00000 2.89545 R20 2.08130 -0.00000 -0.00000 -0.00000 -0.00000 2.08130 R21 2.67338 0.00001 -0.00000 0.00001 0.00000 2.67339 R22 2.68991 0.00000 0.00001 0.00000 0.00001 2.68992 R23 2.08279 -0.00000 -0.00000 -0.00000 -0.00001 2.08278 R24 1.83517 0.00000 -0.00001 0.00000 -0.00000 1.83516 R25 1.83751 0.00000 -0.00001 0.00000 -0.00000 1.83751 R26 2.69380 0.00000 0.00000 0.00000 0.00000 2.69381 R27 2.06399 0.00000 -0.00000 0.00000 0.00000 2.06399 R28 2.07089 -0.00000 -0.00000 -0.00000 -0.00000 2.07089 R29 2.07306 -0.00000 -0.00000 -0.00000 -0.00000 2.07305 R30 2.63105 -0.00000 -0.00002 -0.00001 -0.00003 2.63102 R31 2.65232 0.00001 0.00001 0.00001 0.00002 2.65234 R32 2.64258 0.00001 0.00000 0.00002 0.00002 2.64259 R33 2.05540 -0.00000 -0.00000 -0.00000 -0.00000 2.05539 R34 2.64326 -0.00000 -0.00002 -0.00000 -0.00002 2.64324 R35 2.04808 -0.00000 0.00000 -0.00001 -0.00000 2.04808 R36 2.65565 0.00001 0.00001 0.00001 0.00001 2.65566 R37 2.57726 0.00000 -0.00001 0.00001 0.00001 2.57727 R38 2.61898 0.00000 -0.00002 0.00000 -0.00002 2.61897 R39 2.05132 -0.00000 0.00000 -0.00000 -0.00000 2.05131 R40 2.05090 -0.00000 -0.00000 -0.00000 -0.00000 2.05090 R41 2.68125 0.00000 -0.00000 0.00000 0.00000 2.68125 R42 2.07508 -0.00000 -0.00000 -0.00000 -0.00000 2.07508 R43 2.07497 -0.00000 -0.00000 -0.00000 -0.00000 2.07497 R44 2.06256 -0.00000 0.00000 -0.00000 -0.00000 2.06256 A1 1.92240 0.00000 -0.00002 0.00001 -0.00001 1.92239 A2 1.92671 0.00000 0.00001 0.00001 0.00001 1.92673 A3 1.91054 0.00000 0.00000 0.00001 0.00001 1.91055 A4 1.90654 0.00000 -0.00000 -0.00000 -0.00001 1.90654 A5 1.89592 -0.00000 0.00002 -0.00000 0.00001 1.89593 A6 1.90132 -0.00000 -0.00000 -0.00002 -0.00002 1.90130 A7 1.93135 -0.00000 0.00001 -0.00001 -0.00000 1.93135 A8 1.93846 0.00000 0.00001 -0.00001 -0.00000 1.93846 A9 1.89659 -0.00000 0.00001 -0.00001 0.00001 1.89660 A10 1.88450 0.00000 0.00002 -0.00000 0.00001 1.88451 A11 1.90223 -0.00000 -0.00001 -0.00000 -0.00001 1.90221 A12 1.90143 0.00000 -0.00001 0.00001 0.00000 1.90143 A13 1.94095 0.00000 -0.00001 0.00001 -0.00001 1.94094 A14 1.97851 -0.00000 -0.00001 -0.00001 -0.00001 1.97849 A15 1.89158 0.00000 0.00001 -0.00000 0.00000 1.89159 A16 1.93517 0.00000 0.00000 0.00000 0.00001 1.93518 A17 1.86419 0.00000 0.00001 0.00000 0.00001 1.86420 A18 1.91761 -0.00000 0.00000 -0.00000 0.00000 1.91761 A19 1.95763 -0.00000 -0.00002 -0.00001 -0.00002 1.95761 A20 1.89740 0.00000 -0.00000 0.00000 0.00000 1.89741 A21 1.88525 0.00000 0.00000 0.00000 0.00000 1.88525 A22 1.89483 0.00000 -0.00004 0.00001 -0.00003 1.89480 A23 1.92184 -0.00000 0.00003 -0.00001 0.00002 1.92186 A24 1.89134 -0.00000 -0.00001 0.00000 -0.00001 1.89133 A25 1.94057 0.00000 -0.00000 0.00001 0.00001 1.94057 A26 1.92875 -0.00000 0.00001 -0.00001 0.00000 1.92875 A27 1.95440 -0.00000 -0.00000 -0.00001 -0.00001 1.95439 A28 1.90647 -0.00000 0.00001 -0.00003 -0.00001 1.90646 A29 1.90728 -0.00000 -0.00001 -0.00001 -0.00002 1.90726 A30 1.89917 0.00000 -0.00000 0.00001 0.00001 1.89918 A31 1.90339 0.00000 -0.00002 0.00003 0.00001 1.90340 A32 2.01002 -0.00000 0.00000 0.00000 0.00001 2.01003 A33 1.83474 -0.00000 0.00001 -0.00000 0.00001 1.83474 A34 1.92656 0.00000 0.00002 -0.00001 0.00001 1.92657 A35 1.89642 -0.00000 0.00002 -0.00002 -0.00000 1.89642 A36 1.89419 0.00000 -0.00003 0.00003 0.00000 1.89419 A37 1.87096 0.00000 -0.00002 0.00001 -0.00001 1.87095 A38 1.93985 -0.00000 0.00001 -0.00001 0.00000 1.93986 A39 1.93559 -0.00000 0.00001 -0.00001 0.00000 1.93560 A40 1.89948 0.00000 -0.00000 0.00000 0.00000 1.89948 A41 1.97553 -0.00000 0.00001 0.00000 0.00001 1.97554 A42 1.90076 -0.00000 -0.00000 -0.00000 -0.00001 1.90075 A43 1.86454 -0.00000 -0.00002 0.00000 -0.00002 1.86453 A44 1.89995 -0.00000 0.00001 -0.00000 0.00001 1.89996 A45 1.92203 0.00000 0.00000 -0.00000 0.00000 1.92203 A46 1.86509 0.00000 0.00001 0.00000 0.00001 1.86510 A47 1.84482 -0.00000 0.00001 -0.00002 -0.00001 1.84481 A48 2.04089 -0.00000 -0.00001 -0.00001 -0.00002 2.04087 A49 1.84558 0.00000 0.00000 0.00000 0.00000 1.84559 A50 1.94856 0.00000 0.00000 -0.00000 -0.00000 1.94856 A51 1.94439 -0.00000 -0.00000 -0.00001 -0.00001 1.94437 A52 1.90403 -0.00000 -0.00001 -0.00001 -0.00001 1.90402 A53 1.89960 0.00000 0.00000 0.00001 0.00001 1.89962 A54 1.91941 0.00000 0.00000 0.00001 0.00001 1.91942 A55 2.11005 0.00000 0.00003 0.00000 0.00003 2.11008 A56 2.09900 -0.00000 -0.00003 0.00000 -0.00003 2.09897 A57 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 A58 2.11676 -0.00000 -0.00000 0.00000 -0.00000 2.11675 A59 2.08998 0.00000 0.00001 0.00001 0.00001 2.08999 A60 2.07645 -0.00000 -0.00000 -0.00001 -0.00001 2.07644 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 A62 2.08541 -0.00000 -0.00000 -0.00002 -0.00002 2.08538 A63 2.11461 0.00000 0.00000 0.00002 0.00002 2.11463 A64 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A65 2.17661 0.00000 -0.00000 0.00002 0.00002 2.17663 A66 2.01690 -0.00000 0.00000 -0.00002 -0.00002 2.01688 A67 2.09739 -0.00000 -0.00000 0.00000 0.00000 2.09739 A68 2.06685 0.00000 -0.00001 0.00000 -0.00001 2.06685 A69 2.11894 -0.00000 0.00001 -0.00001 0.00000 2.11895 A70 2.10530 0.00000 -0.00000 0.00000 -0.00000 2.10530 A71 2.08230 0.00000 -0.00001 0.00000 -0.00000 2.08229 A72 2.09557 -0.00000 0.00001 -0.00000 0.00000 2.09558 A73 2.06476 0.00000 -0.00003 0.00004 0.00001 2.06476 A74 1.94731 -0.00000 -0.00000 0.00000 -0.00000 1.94731 A75 1.94717 0.00000 -0.00000 0.00000 0.00000 1.94718 A76 1.84842 -0.00000 0.00000 0.00000 0.00000 1.84843 A77 1.90515 -0.00000 0.00000 -0.00000 0.00000 1.90515 A78 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A79 1.90735 -0.00000 -0.00000 -0.00001 -0.00001 1.90734 D1 -1.02671 0.00000 -0.00002 0.00001 -0.00001 -1.02672 D2 -3.13361 -0.00000 -0.00001 0.00000 -0.00000 -3.13361 D3 1.05678 0.00000 -0.00001 0.00001 0.00000 1.05678 D4 0.99224 0.00000 -0.00000 -0.00001 -0.00001 0.99223 D5 -1.05515 -0.00000 0.00003 -0.00001 0.00002 -1.05514 D6 3.11437 0.00000 0.00002 -0.00000 0.00001 3.11438 D7 3.11120 0.00000 -0.00001 0.00000 -0.00001 3.11119 D8 1.06381 0.00000 0.00003 -0.00000 0.00002 1.06383 D9 -1.04986 0.00000 0.00001 0.00001 0.00002 -1.04984 D10 -1.10013 -0.00000 -0.00000 -0.00002 -0.00002 -1.10015 D11 3.13566 -0.00000 0.00003 -0.00003 0.00000 3.13567 D12 1.02200 -0.00000 0.00002 -0.00002 0.00000 1.02200 D13 3.08822 0.00000 -0.00006 0.00001 -0.00004 3.08818 D14 -1.12476 0.00000 -0.00007 0.00002 -0.00005 -1.12481 D15 1.01927 -0.00000 -0.00006 0.00001 -0.00005 1.01922 D16 0.97188 -0.00000 -0.00003 -0.00000 -0.00003 0.97184 D17 3.04208 -0.00000 -0.00005 0.00000 -0.00004 3.04204 D18 -1.09707 -0.00000 -0.00004 0.00000 -0.00004 -1.09711 D19 -1.09662 0.00000 -0.00005 0.00002 -0.00003 -1.09665 D20 0.97359 -0.00000 -0.00007 0.00002 -0.00005 0.97355 D21 3.11762 -0.00000 -0.00006 0.00002 -0.00004 3.11758 D22 1.03536 0.00000 0.00003 0.00001 0.00004 1.03540 D23 3.12767 -0.00000 0.00002 0.00000 0.00003 3.12770 D24 -1.04833 0.00000 0.00002 0.00001 0.00003 -1.04830 D25 -1.04807 -0.00000 0.00001 -0.00003 -0.00003 -1.04809 D26 -3.13701 -0.00000 -0.00000 -0.00002 -0.00002 -3.13704 D27 1.02547 -0.00000 0.00003 -0.00004 -0.00001 1.02546 D28 1.99324 0.00000 0.00099 0.00002 0.00101 1.99425 D29 -1.13736 0.00000 0.00086 0.00001 0.00087 -1.13649 D30 -2.17524 0.00000 0.00100 0.00001 0.00101 -2.17423 D31 0.97735 0.00000 0.00086 -0.00000 0.00086 0.97821 D32 -0.07876 0.00000 0.00097 0.00003 0.00100 -0.07776 D33 3.07383 0.00000 0.00084 0.00002 0.00085 3.07468 D34 1.01308 0.00000 -0.00002 0.00002 -0.00000 1.01308 D35 -1.09298 0.00000 -0.00003 0.00002 -0.00001 -1.09299 D36 3.12566 -0.00000 -0.00003 0.00001 -0.00002 3.12564 D37 -0.95891 -0.00000 0.00000 0.00000 0.00001 -0.95890 D38 1.09073 0.00000 -0.00004 0.00001 -0.00003 1.09070 D39 -3.06941 0.00000 -0.00004 0.00001 -0.00003 -3.06944 D40 1.15802 -0.00000 0.00001 0.00000 0.00002 1.15803 D41 -3.07553 0.00000 -0.00003 0.00001 -0.00002 -3.07555 D42 -0.95249 0.00000 -0.00003 0.00001 -0.00002 -0.95250 D43 -3.01267 -0.00000 0.00000 0.00000 0.00001 -3.01267 D44 -0.96303 0.00000 -0.00005 0.00001 -0.00003 -0.96306 D45 1.16001 0.00000 -0.00004 0.00001 -0.00003 1.15998 D46 1.11137 0.00000 -0.00002 0.00002 0.00000 1.11137 D47 -3.08295 0.00000 0.00000 0.00003 0.00003 -3.08293 D48 -0.98187 0.00000 -0.00001 0.00003 0.00002 -0.98186 D49 -1.07219 -0.00000 0.00003 -0.00005 -0.00001 -1.07220 D50 1.00883 0.00000 0.00002 -0.00004 -0.00002 1.00881 D51 3.00336 -0.00000 0.00002 -0.00004 -0.00002 3.00334 D52 0.98740 0.00000 -0.00002 0.00004 0.00003 0.98743 D53 -1.05957 -0.00000 -0.00001 0.00004 0.00004 -1.05953 D54 3.11729 -0.00000 -0.00001 0.00005 0.00004 3.11732 D55 -1.09603 0.00000 -0.00001 0.00006 0.00005 -1.09597 D56 3.14019 0.00000 0.00000 0.00006 0.00006 3.14025 D57 1.03386 0.00000 -0.00000 0.00006 0.00006 1.03392 D58 3.13018 0.00000 -0.00001 0.00004 0.00003 3.13021 D59 1.08321 0.00000 0.00000 0.00004 0.00004 1.08325 D60 -1.02312 0.00000 -0.00000 0.00005 0.00004 -1.02308 D61 1.21485 0.00000 0.00002 0.00002 0.00004 1.21489 D62 -0.93182 0.00000 0.00000 0.00004 0.00004 -0.93178 D63 -3.02697 -0.00000 0.00001 0.00001 0.00002 -3.02695 D64 -0.95589 -0.00000 0.00002 -0.00003 -0.00001 -0.95590 D65 -3.09455 0.00000 0.00002 -0.00003 -0.00002 -3.09457 D66 1.11357 0.00000 0.00002 -0.00003 -0.00001 1.11356 D67 1.10675 -0.00000 0.00003 -0.00005 -0.00002 1.10674 D68 -1.03191 -0.00000 0.00003 -0.00006 -0.00002 -1.03193 D69 -3.10697 -0.00000 0.00004 -0.00005 -0.00002 -3.10699 D70 -3.05863 -0.00000 0.00003 -0.00005 -0.00002 -3.05865 D71 1.08589 -0.00000 0.00003 -0.00006 -0.00002 1.08587 D72 -0.98917 -0.00000 0.00003 -0.00006 -0.00002 -0.98919 D73 -2.94261 0.00000 -0.00013 0.00023 0.00009 -2.94252 D74 -0.82085 0.00000 -0.00012 0.00023 0.00011 -0.82074 D75 1.25866 0.00000 -0.00014 0.00024 0.00010 1.25876 D76 1.01819 0.00000 0.00013 0.00003 0.00016 1.01835 D77 3.10851 0.00000 0.00012 0.00003 0.00016 3.10867 D78 -1.11402 0.00000 0.00013 0.00003 0.00016 -1.11385 D79 -2.93896 0.00000 0.00006 0.00005 0.00011 -2.93885 D80 -0.87036 0.00000 0.00006 0.00004 0.00010 -0.87026 D81 1.28315 0.00000 0.00006 0.00004 0.00010 1.28325 D82 -3.13025 -0.00000 -0.00012 -0.00001 -0.00013 -3.13038 D83 0.01231 -0.00000 -0.00012 -0.00002 -0.00014 0.01217 D84 0.00050 -0.00000 0.00001 -0.00000 0.00001 0.00051 D85 -3.14012 -0.00000 0.00001 -0.00000 0.00000 -3.14012 D86 3.13067 0.00000 0.00011 0.00001 0.00012 3.13078 D87 -0.01637 0.00000 0.00015 0.00002 0.00017 -0.01621 D88 -0.00016 0.00000 -0.00002 -0.00000 -0.00002 -0.00018 D89 3.13599 0.00000 0.00002 0.00001 0.00003 3.13601 D90 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00014 D91 -3.13993 0.00000 0.00001 0.00000 0.00001 -3.13992 D92 3.14048 0.00000 0.00001 0.00000 0.00001 3.14050 D93 0.00070 0.00000 0.00002 0.00001 0.00002 0.00072 D94 -0.00055 0.00000 -0.00001 0.00001 -0.00000 -0.00055 D95 -3.14141 0.00000 -0.00001 0.00002 0.00000 -3.14141 D96 3.13920 0.00000 -0.00002 0.00000 -0.00001 3.13919 D97 -0.00166 0.00000 -0.00002 0.00001 -0.00001 -0.00167 D98 0.00088 -0.00000 0.00000 -0.00001 -0.00001 0.00088 D99 -3.13921 -0.00000 -0.00000 -0.00000 -0.00001 -3.13922 D100 -3.14137 -0.00000 0.00000 -0.00002 -0.00001 -3.14139 D101 0.00172 -0.00000 0.00000 -0.00001 -0.00001 0.00170 D102 0.00333 -0.00000 -0.00005 -0.00008 -0.00013 0.00319 D103 -3.13756 -0.00000 -0.00005 -0.00007 -0.00013 -3.13769 D104 -0.00053 0.00000 0.00002 0.00001 0.00002 -0.00051 D105 -3.13663 -0.00000 -0.00002 -0.00001 -0.00003 -3.13666 D106 3.13952 0.00000 0.00002 0.00000 0.00002 3.13954 D107 0.00342 -0.00000 -0.00002 -0.00001 -0.00003 0.00339 D108 -1.06984 0.00000 0.00006 0.00007 0.00013 -1.06971 D109 1.06628 0.00000 0.00006 0.00007 0.00013 1.06642 D110 3.13986 0.00000 0.00006 0.00007 0.00013 3.13999 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003116 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-5.729509D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027807 -0.042162 -0.008518 2 8 0 -0.029336 -0.136687 1.413597 3 6 0 1.306934 -0.116052 1.921957 4 8 0 1.974899 1.076008 1.549595 5 6 0 2.074372 1.251593 0.134499 6 6 0 0.666301 1.249102 -0.450428 7 1 0 0.114145 2.105866 -0.030332 8 8 0 0.699263 1.325140 -1.865450 9 6 0 -0.621455 1.402105 -2.431547 10 6 0 -1.408293 0.126724 -2.061636 11 6 0 -1.448407 -0.053272 -0.540571 12 8 0 -2.131953 -1.276078 -0.288159 13 1 0 -2.131123 -1.405798 0.674264 14 1 0 -2.002627 0.789613 -0.096565 15 1 0 -0.881446 -0.745778 -2.479012 16 8 0 -2.713259 0.232251 -2.597635 17 1 0 -3.223245 -0.489825 -2.192643 18 1 0 -1.142791 2.277907 -2.018970 19 8 0 -0.511761 1.652990 -3.787024 20 6 0 0.004648 0.601031 -4.598664 21 1 0 0.210377 1.051512 -5.572150 22 1 0 0.935541 0.193649 -4.188290 23 1 0 -0.730908 -0.202430 -4.728454 24 1 0 2.670305 0.444217 -0.320404 25 1 0 2.587544 2.201715 -0.030666 26 6 0 1.252423 -0.198002 3.420926 27 6 0 1.755603 -1.307402 4.095076 28 6 0 1.697012 -1.397986 5.489309 29 6 0 1.121860 -0.353646 6.220766 30 6 0 0.612314 0.770172 5.548228 31 6 0 0.678077 0.843726 4.165848 32 1 0 0.288189 1.714460 3.648493 33 1 0 0.172629 1.569190 6.136935 34 8 0 1.008102 -0.327835 7.579598 35 6 0 1.508263 -1.431608 8.317625 36 1 0 0.991728 -2.363131 8.050712 37 1 0 2.587958 -1.562234 8.166453 38 1 0 1.316521 -1.201288 9.367137 39 1 0 2.099055 -2.274330 5.984281 40 1 0 2.205108 -2.122621 3.532596 41 1 0 1.848036 -0.979221 1.493826 42 1 0 0.520444 -0.900259 -0.433491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425254 0.000000 3 C 2.348132 1.429851 0.000000 4 O 2.772877 2.346504 1.416276 0.000000 5 C 2.472532 2.826483 2.377903 1.429412 0.000000 6 C 1.531154 2.424647 2.811097 2.396347 1.524733 7 H 2.152824 2.671061 3.189216 2.649374 2.144631 8 O 2.417921 3.663325 4.097652 3.654018 2.428196 9 C 2.882602 4.183733 4.997648 4.764124 3.724880 10 C 2.479831 3.748087 4.827050 5.038662 4.268173 11 C 1.517007 2.416505 3.695929 4.166904 3.816853 12 O 2.455235 2.935163 4.249261 5.076995 4.925539 13 H 2.598006 2.564130 3.878198 4.876985 5.003925 14 H 2.144648 2.651886 3.980936 4.314229 4.109591 15 H 2.706864 4.031065 4.955208 5.263770 4.422306 16 O 3.740385 4.840407 6.058876 6.315874 5.605803 17 H 3.896361 4.830189 6.131244 6.593699 6.042589 18 H 3.266164 4.341954 5.221408 4.888681 4.005108 19 O 4.169516 5.521064 6.247370 5.915732 4.714611 20 C 4.635104 6.057447 6.687948 6.473683 5.206710 21 H 5.675108 7.090130 7.663373 7.337123 6.006693 22 H 4.295828 5.693966 6.129353 5.897639 4.593766 23 H 4.774708 6.182339 6.956165 6.954832 5.799319 24 H 2.759283 3.260717 2.683443 2.092760 1.101784 25 H 3.446090 3.795008 3.290098 2.034643 1.092408 26 C 3.663927 2.382443 1.502196 2.376332 3.684770 27 C 4.649825 3.427377 2.518544 3.494025 4.726123 28 C 5.919405 4.602454 3.810711 4.660388 5.986373 29 C 6.342139 4.947847 4.309346 4.958974 6.366059 30 C 5.652174 4.281271 3.797069 4.235474 5.628307 31 C 4.325321 3.006082 2.520254 2.929246 4.285763 32 H 4.069312 2.919303 2.714691 2.767307 3.968986 33 H 6.356353 5.026005 4.678966 4.953291 6.304501 34 O 7.663826 6.255588 5.669485 6.266292 7.685117 35 C 8.579903 7.190732 6.532671 7.232712 8.630388 36 H 8.448523 7.074667 6.535316 7.420164 8.769537 37 H 8.716823 7.381292 6.536528 7.149754 8.526059 38 H 9.542206 8.136553 7.523864 8.169058 9.582931 39 H 6.739418 5.476378 4.667772 5.559373 6.830278 40 H 4.674795 3.664264 2.725287 3.770480 4.790561 41 H 2.579516 2.059326 1.105056 2.059896 2.622123 42 H 1.103410 2.072930 2.604167 3.154949 2.714365 6 7 8 9 10 6 C 0.000000 7 H 1.102453 0.000000 8 O 1.417447 2.078354 0.000000 9 C 2.367817 2.608107 1.438987 0.000000 10 C 2.856513 3.218854 2.432382 1.543549 0.000000 11 C 2.485216 2.713631 2.875380 2.525423 1.532204 12 O 3.772677 4.068043 4.155715 3.748117 2.374186 13 H 4.017339 4.227230 4.681800 4.450784 3.218114 14 H 2.731214 2.493518 3.273523 2.781174 2.157350 15 H 3.238861 3.888330 2.676528 2.164082 1.101377 16 O 4.131091 4.253903 3.657295 2.402455 1.414696 17 H 4.603016 4.748829 4.334423 3.225800 1.921288 18 H 2.606066 2.358849 2.079543 1.099565 2.167925 19 O 3.561437 3.835309 2.294888 1.382858 2.471886 20 C 4.250370 4.811047 2.911577 2.393767 2.942427 21 H 5.145770 5.642045 3.748800 3.267758 3.974799 22 H 3.893339 4.649719 2.594549 2.640217 3.165548 23 H 4.728705 5.302329 3.546216 2.803978 2.771120 24 H 2.163510 3.062543 2.654844 4.026183 4.446083 25 H 2.185142 2.475255 2.774963 4.086720 4.939346 26 C 4.174330 4.302867 5.529170 6.350055 6.102733 27 C 5.327654 5.600337 6.601061 7.455779 7.069093 28 C 6.584065 6.726729 7.905909 8.715260 8.305687 29 C 6.876130 6.792710 8.269450 8.999129 8.673558 30 C 6.017986 5.757828 7.434929 8.099280 7.899805 31 C 4.634055 4.418025 6.050518 6.747310 6.606708 32 H 4.142545 3.703680 5.542935 6.155640 6.164782 33 H 6.613586 6.190850 8.023408 8.606821 8.473287 34 O 8.190536 8.039472 9.593574 10.289372 9.949824 35 C 9.207272 9.173095 10.580603 11.318583 10.893290 36 H 9.242484 9.276064 10.583910 11.254204 10.687332 37 H 9.265366 9.314612 10.608637 11.463213 11.110195 38 H 10.139614 10.034710 11.529738 12.236925 11.823920 39 H 7.474813 7.700751 8.748365 9.578283 9.099634 40 H 5.440673 5.911572 6.579782 7.482256 7.029343 41 H 3.184657 3.853206 4.232551 5.213218 4.946524 42 H 2.154371 3.060132 2.652336 3.255309 2.724992 11 12 13 14 15 11 C 0.000000 12 O 1.423447 0.000000 13 H 1.941971 0.971126 0.000000 14 H 1.102160 2.078584 2.330347 0.000000 15 H 2.135079 2.577755 3.455498 3.048036 0.000000 16 O 2.431643 2.818981 3.705052 2.659136 2.079940 17 H 2.463731 2.331559 3.201701 2.742337 2.373087 18 H 2.777312 4.074918 4.669046 2.578755 3.069628 19 O 3.785247 4.842161 5.646380 4.072787 2.757110 20 C 4.359771 5.164209 6.032632 4.932911 2.663078 21 H 5.411922 6.230951 7.109056 5.911684 3.740299 22 H 4.364635 5.175002 5.967168 5.072497 2.665633 23 H 4.251519 4.778270 5.709471 4.904673 2.319026 24 H 4.154486 5.101190 5.240766 4.691023 4.323263 25 H 4.651222 5.868134 5.981379 4.802920 5.168753 26 C 4.796758 5.135519 4.522312 4.893207 6.297834 27 C 5.773019 5.858910 5.178637 6.007630 7.105496 28 C 6.932631 6.932169 6.151369 7.048042 8.400474 29 C 7.239625 7.335140 6.515566 7.139897 8.936058 30 C 6.480595 6.766207 6.001402 6.221092 8.304577 31 C 5.241843 5.676972 5.014292 5.035600 7.008052 32 H 4.867125 5.504329 4.943189 4.486495 6.705754 33 H 7.060399 7.395166 6.633144 6.648007 8.983579 34 O 8.488049 8.524125 7.661617 8.320857 10.243081 35 C 9.439775 9.345313 8.465623 9.383963 11.079189 36 H 9.224958 8.970832 8.067259 9.234937 10.816639 37 H 9.715013 9.687100 8.855908 9.740745 11.226276 38 H 10.350142 10.252916 9.353828 10.224582 12.056939 39 H 7.751857 7.631608 6.844343 7.949102 9.102043 40 H 5.849877 5.841652 5.242785 6.273511 6.896516 41 H 3.982799 4.370801 4.085016 4.526115 4.825764 42 H 2.145980 2.682829 2.917790 3.055336 2.484615 16 17 18 19 20 16 O 0.000000 17 H 0.972368 0.000000 18 H 2.643091 3.466813 0.000000 19 O 2.877453 3.806029 1.978570 0.000000 20 C 3.395163 4.171115 3.283802 1.425502 0.000000 21 H 4.250479 5.058315 3.995022 2.017407 1.092215 22 H 3.980630 4.663180 3.656440 2.094129 1.095869 23 H 2.942626 3.567166 3.696353 2.092103 1.097013 24 H 5.849228 6.253930 4.559303 4.858408 5.043195 25 H 6.210203 6.758979 4.227831 4.900716 5.486360 26 C 7.220445 7.185326 6.438916 7.648076 8.155318 27 C 8.193512 8.061809 7.657460 8.719654 9.071333 28 C 9.354508 9.167664 8.828982 10.011868 10.422445 29 C 9.634086 9.470160 8.941306 10.336884 10.918774 30 C 8.814981 8.730418 7.913036 9.444038 10.166479 31 C 7.590768 7.578198 6.604878 8.082005 8.793695 32 H 7.086590 7.162954 5.872420 7.478678 8.326808 33 H 9.295616 9.227859 8.291646 9.947884 10.780475 34 O 10.850728 10.650222 10.175890 11.637602 12.254786 35 C 11.820854 11.564595 11.297512 12.653766 13.161421 36 H 11.569366 11.233948 11.291319 12.590540 13.029478 37 H 12.132134 11.926064 11.506868 12.760547 13.202326 38 H 12.706295 12.439620 12.157156 13.583868 14.142593 39 H 10.153354 9.918337 9.761376 10.849821 11.164809 40 H 8.204601 8.056761 7.835366 8.672569 8.853118 41 H 6.246048 6.288676 5.647447 6.354884 6.558483 42 H 4.052522 4.156715 3.921841 4.339437 4.457418 21 22 23 24 25 21 H 0.000000 22 H 1.782375 0.000000 23 H 1.780509 1.796026 0.000000 24 H 5.831027 4.246496 5.605114 0.000000 25 H 6.138561 4.903803 6.233879 1.783142 0.000000 26 C 9.139068 7.625875 8.387253 4.052208 4.410746 27 C 10.070127 8.458121 9.233547 4.837491 5.479761 28 C 11.426548 9.837127 10.570091 6.172016 6.649889 29 C 11.911261 10.425099 11.105900 6.769134 6.910752 30 C 11.131195 9.758926 10.409630 6.227553 6.088917 31 C 9.751437 8.383347 9.065775 4.924940 4.806342 32 H 9.244772 8.009189 8.653685 4.800015 4.365852 33 H 11.720584 10.444349 11.045890 7.014355 6.653661 34 O 13.247922 11.779661 12.430930 8.109811 8.173701 35 C 14.169554 12.624080 13.293793 8.915415 9.168416 36 H 14.066011 12.503337 13.074524 8.987459 9.417702 37 H 14.185689 12.587823 13.384415 8.721203 9.019982 38 H 15.148628 13.632336 14.278493 9.919116 10.075447 39 H 12.172897 10.532136 11.272273 6.889549 7.513534 40 H 9.846343 8.160207 8.975092 4.653029 5.616313 41 H 7.532185 5.873219 6.780200 2.448210 3.604067 42 H 5.505576 3.932868 4.527643 2.538170 3.749322 26 27 28 29 30 26 C 0.000000 27 C 1.392278 0.000000 28 C 2.432248 1.398401 0.000000 29 C 2.807201 2.414506 1.398740 0.000000 30 C 2.423327 2.781200 2.425066 1.405315 0.000000 31 C 1.403559 2.406953 2.795540 2.419365 1.385897 32 H 2.153845 3.388863 3.880812 3.404212 2.146097 33 H 3.415498 3.866494 3.398130 2.146011 1.085508 34 O 4.167866 3.695971 2.447269 1.363830 2.342804 35 C 5.056175 4.231610 2.834806 2.389169 3.649674 36 H 5.117682 4.164748 2.826608 2.720968 4.027898 37 H 5.115155 4.163396 2.826281 2.719527 4.024722 38 H 6.030598 5.291377 3.901411 3.264359 4.355069 39 H 3.405689 2.149885 1.083797 2.167917 3.416070 40 H 2.150403 1.087667 2.147553 3.395431 3.868851 41 H 2.163047 2.623500 4.020207 4.823136 4.585364 42 H 3.985660 4.711614 6.059011 6.703702 6.211260 31 32 33 34 35 31 C 0.000000 32 H 1.085287 0.000000 33 H 2.160315 2.495356 0.000000 34 O 3.624247 4.488077 2.525469 0.000000 35 C 4.806621 5.760826 3.942602 1.418858 0.000000 36 H 5.047224 6.041626 4.449338 2.089173 1.098083 37 H 5.043920 6.036359 4.445061 2.089039 1.098025 38 H 5.625220 6.500918 4.406613 2.013290 1.091460 39 H 3.879194 4.964433 4.301984 2.743002 2.550238 40 H 3.395886 4.290827 4.954090 4.586099 4.884628 41 H 3.439715 3.785714 5.555164 6.177898 6.847214 42 H 4.921408 4.853174 7.027778 8.048297 8.822707 36 37 38 39 40 36 H 0.000000 37 H 1.789632 0.000000 38 H 1.785593 1.785630 0.000000 39 H 2.346102 2.346909 3.634211 0.000000 40 H 4.684389 4.683294 5.973299 2.458662 0.000000 41 H 6.755829 6.738794 7.894355 4.680225 2.364625 42 H 8.622285 8.869717 9.837513 6.750399 4.479075 41 42 41 H 0.000000 42 H 2.341641 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 -1.309598 0.216477 0.327392 2 8 0 0.076550 0.442357 0.084654 3 6 0 0.856338 -0.663492 0.546716 4 8 0 0.473982 -1.862648 -0.102643 5 6 0 -0.895468 -2.211591 0.111989 6 6 0 -1.767436 -1.061771 -0.380350 7 1 0 -1.603688 -0.940929 -1.463857 8 8 0 -3.137253 -1.305166 -0.109211 9 6 0 -3.983206 -0.266957 -0.635679 10 6 0 -3.617388 1.075090 0.033372 11 6 0 -2.132031 1.387972 -0.175113 12 8 0 -1.864542 2.600306 0.521233 13 1 0 -0.916747 2.783124 0.414708 14 1 0 -1.943683 1.520282 -1.252970 15 1 0 -3.781809 0.984119 1.118600 16 8 0 -4.434882 2.089703 -0.517655 17 1 0 -4.053037 2.930157 -0.212156 18 1 0 -3.822680 -0.182958 -1.720215 19 8 0 -5.303518 -0.653418 -0.495256 20 6 0 -5.825495 -0.698828 0.830464 21 1 0 -6.784256 -1.216371 0.753916 22 1 0 -5.168276 -1.259600 1.504652 23 1 0 -5.997750 0.309143 1.227653 24 1 0 -1.090253 -2.398534 1.180183 25 1 0 -1.077334 -3.134098 -0.444124 26 6 0 2.303338 -0.387976 0.251969 27 6 0 3.221185 -0.207135 1.283129 28 6 0 4.567389 0.062875 1.017890 29 6 0 5.000195 0.152835 -0.309159 30 6 0 4.080475 -0.029200 -1.356006 31 6 0 2.749691 -0.295764 -1.075527 32 1 0 2.041763 -0.440595 -1.885286 33 1 0 4.439762 0.042979 -2.377784 34 8 0 6.283695 0.410384 -0.691688 35 6 0 7.261761 0.599191 0.318707 36 1 0 7.023072 1.461252 0.955626 37 1 0 7.370116 -0.294390 0.947540 38 1 0 8.200621 0.787265 -0.205178 39 1 0 5.257155 0.197029 1.843022 40 1 0 2.891658 -0.276754 2.317336 41 1 0 0.683323 -0.772674 1.632668 42 1 0 -1.478720 0.099051 1.411423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8458728 0.1072666 0.1009345 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 1895.5073208360 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-13362/513758/Gau-18774.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000238 -0.000004 -0.000006 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) = -1110.13458843 A.U. after 6 cycles NFock= 6 Conv=0.62D-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 0.000004003 0.000004760 -0.000001063 2 8 -0.000008156 -0.000001350 -0.000002931 3 6 0.000009123 -0.000004911 0.000007295 4 8 -0.000000937 0.000003953 -0.000003490 5 6 0.000000648 0.000000208 0.000001191 6 6 -0.000001575 -0.000002078 0.000017017 7 1 0.000000828 0.000000148 -0.000002351 8 8 0.000002477 -0.000003610 -0.000008213 9 6 -0.000006323 -0.000002190 0.000001666 10 6 0.000005202 0.000002506 0.000000181 11 6 -0.000001501 -0.000001597 -0.000000609 12 8 0.000001681 0.000000794 -0.000002728 13 1 -0.000000537 -0.000000764 0.000003141 14 1 -0.000000604 0.000000108 0.000000389 15 1 0.000000880 0.000001648 -0.000002986 16 8 -0.000001679 -0.000002905 -0.000006122 17 1 -0.000002410 -0.000001754 0.000005567 18 1 0.000000924 0.000001028 -0.000001342 19 8 -0.000002233 0.000001055 0.000001066 20 6 -0.000000058 -0.000002034 -0.000000928 21 1 0.000000205 -0.000000053 0.000000079 22 1 -0.000000189 0.000000001 -0.000000179 23 1 -0.000000117 -0.000000301 0.000000180 24 1 -0.000001039 0.000000212 -0.000000235 25 1 -0.000000367 0.000000386 -0.000000153 26 6 -0.000000953 0.000000258 -0.000008235 27 6 0.000002509 -0.000000688 -0.000006219 28 6 0.000002363 -0.000002132 0.000008798 29 6 -0.000000679 -0.000002147 0.000000720 30 6 -0.000003274 0.000003714 0.000006593 31 6 -0.000000435 0.000003986 -0.000003324 32 1 -0.000001580 0.000000178 0.000000352 33 1 -0.000000419 0.000000491 -0.000001035 34 8 0.000003573 0.000002383 0.000000542 35 6 -0.000002049 -0.000000103 -0.000000882 36 1 0.000001445 -0.000000012 -0.000000726 37 1 0.000001257 0.000000487 -0.000000097 38 1 0.000000170 0.000001028 -0.000000508 39 1 0.000000338 -0.000000483 0.000000256 40 1 0.000000323 -0.000000344 0.000000750 41 1 -0.000001069 0.000000989 -0.000000836 42 1 0.000000238 -0.000000867 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017017 RMS 0.000003169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010053 RMS 0.000001661 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.03D-08 DEPred=-5.73D-09 R= 5.28D+00 Trust test= 5.28D+00 RLast= 2.37D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00406 0.00548 0.00670 0.00936 Eigenvalues --- 0.01033 0.01264 0.01475 0.01490 0.01544 Eigenvalues --- 0.01846 0.01880 0.02245 0.02647 0.02736 Eigenvalues --- 0.02768 0.02798 0.02812 0.02828 0.02839 Eigenvalues --- 0.02848 0.02853 0.03170 0.04008 0.04443 Eigenvalues --- 0.04832 0.04954 0.05070 0.05380 0.05680 Eigenvalues --- 0.05816 0.06004 0.06428 0.06484 0.06798 Eigenvalues --- 0.06931 0.07143 0.07205 0.07546 0.09190 Eigenvalues --- 0.10021 0.10069 0.10134 0.10664 0.10683 Eigenvalues --- 0.11058 0.11292 0.11713 0.12542 0.14245 Eigenvalues --- 0.15275 0.15599 0.15836 0.15980 0.15999 Eigenvalues --- 0.16000 0.16002 0.16021 0.16025 0.16040 Eigenvalues --- 0.16059 0.16145 0.16203 0.17350 0.18276 Eigenvalues --- 0.19177 0.19872 0.20778 0.21237 0.22026 Eigenvalues --- 0.22963 0.23299 0.23869 0.24747 0.24995 Eigenvalues --- 0.27479 0.27673 0.28027 0.28752 0.29076 Eigenvalues --- 0.30123 0.31270 0.31370 0.31596 0.31744 Eigenvalues --- 0.31831 0.31860 0.31883 0.31955 0.31974 Eigenvalues --- 0.32048 0.32075 0.32105 0.32188 0.32393 Eigenvalues --- 0.32776 0.33278 0.33313 0.33591 0.34033 Eigenvalues --- 0.34811 0.37070 0.39050 0.39663 0.40821 Eigenvalues --- 0.42771 0.42874 0.43374 0.44177 0.44652 Eigenvalues --- 0.47109 0.50250 0.50306 0.52630 0.53298 Eigenvalues --- 0.56251 0.56547 0.59180 0.59364 0.65514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.95220258D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57262 -0.57262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033103 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69334 -0.00000 -0.00001 -0.00000 -0.00001 2.69333 R2 2.89346 -0.00000 0.00001 -0.00001 -0.00001 2.89346 R3 2.86673 0.00000 0.00001 0.00000 0.00001 2.86674 R4 2.08514 0.00000 -0.00000 0.00000 -0.00000 2.08514 R5 2.70203 0.00001 -0.00001 0.00002 0.00001 2.70204 R6 2.67637 0.00000 -0.00000 0.00000 0.00000 2.67638 R7 2.83874 -0.00000 -0.00000 -0.00001 -0.00001 2.83873 R8 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 R9 2.70120 -0.00000 -0.00001 -0.00000 -0.00001 2.70119 R10 2.88133 -0.00000 0.00001 -0.00001 0.00000 2.88133 R11 2.08207 -0.00000 -0.00000 -0.00000 -0.00000 2.08207 R12 2.06435 0.00000 -0.00000 -0.00000 -0.00000 2.06435 R13 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 R14 2.67859 0.00001 -0.00001 0.00002 0.00001 2.67860 R15 2.71929 0.00000 0.00001 0.00001 0.00002 2.71931 R16 2.91689 -0.00000 -0.00001 -0.00001 -0.00002 2.91687 R17 2.07788 -0.00000 -0.00000 -0.00000 -0.00001 2.07787 R18 2.61322 -0.00000 -0.00000 0.00000 0.00000 2.61322 R19 2.89545 0.00000 0.00000 -0.00000 0.00000 2.89545 R20 2.08130 -0.00000 -0.00000 -0.00000 -0.00000 2.08130 R21 2.67339 0.00000 0.00000 0.00001 0.00001 2.67340 R22 2.68992 -0.00000 0.00001 -0.00000 0.00000 2.68993 R23 2.08278 0.00000 -0.00000 0.00000 -0.00000 2.08278 R24 1.83516 0.00000 -0.00000 0.00000 0.00000 1.83516 R25 1.83751 0.00000 -0.00000 0.00001 0.00001 1.83751 R26 2.69381 0.00000 0.00000 0.00000 0.00001 2.69382 R27 2.06399 0.00000 0.00000 -0.00000 -0.00000 2.06399 R28 2.07089 -0.00000 -0.00000 -0.00000 -0.00000 2.07089 R29 2.07305 -0.00000 -0.00000 -0.00000 -0.00000 2.07305 R30 2.63102 0.00000 -0.00002 0.00001 -0.00001 2.63101 R31 2.65234 0.00001 0.00001 0.00001 0.00002 2.65236 R32 2.64259 0.00001 0.00001 0.00001 0.00002 2.64261 R33 2.05539 0.00000 -0.00000 -0.00000 -0.00000 2.05539 R34 2.64324 0.00000 -0.00001 0.00000 -0.00001 2.64322 R35 2.04808 0.00000 -0.00000 0.00000 -0.00000 2.04808 R36 2.65566 0.00000 0.00001 0.00000 0.00001 2.65567 R37 2.57727 -0.00000 0.00000 -0.00001 -0.00000 2.57726 R38 2.61897 0.00001 -0.00001 0.00001 -0.00000 2.61896 R39 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05131 R40 2.05090 0.00000 -0.00000 -0.00000 -0.00000 2.05089 R41 2.68125 -0.00000 0.00000 -0.00000 -0.00000 2.68125 R42 2.07508 0.00000 -0.00000 -0.00000 -0.00000 2.07507 R43 2.07497 0.00000 -0.00000 0.00000 -0.00000 2.07497 R44 2.06256 -0.00000 -0.00000 -0.00000 -0.00000 2.06256 A1 1.92239 0.00000 -0.00001 0.00001 0.00000 1.92239 A2 1.92673 -0.00000 0.00001 -0.00000 0.00001 1.92673 A3 1.91055 0.00000 0.00000 0.00000 0.00001 1.91055 A4 1.90654 0.00000 -0.00000 0.00000 -0.00000 1.90653 A5 1.89593 -0.00000 0.00001 -0.00000 0.00000 1.89593 A6 1.90130 -0.00000 -0.00001 -0.00001 -0.00002 1.90128 A7 1.93135 -0.00000 -0.00000 -0.00001 -0.00001 1.93134 A8 1.93846 -0.00000 -0.00000 -0.00001 -0.00001 1.93846 A9 1.89660 0.00000 0.00000 0.00000 0.00001 1.89661 A10 1.88451 -0.00000 0.00001 -0.00001 -0.00000 1.88451 A11 1.90221 -0.00000 -0.00001 0.00000 -0.00000 1.90221 A12 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A13 1.94094 0.00000 -0.00000 0.00001 0.00001 1.94095 A14 1.97849 -0.00000 -0.00001 0.00000 -0.00001 1.97849 A15 1.89159 0.00000 0.00000 -0.00001 -0.00001 1.89158 A16 1.93518 0.00000 0.00000 0.00000 0.00001 1.93518 A17 1.86420 0.00000 0.00001 0.00001 0.00001 1.86421 A18 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A19 1.95761 -0.00000 -0.00001 0.00000 -0.00001 1.95760 A20 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A21 1.88525 0.00000 0.00000 0.00000 0.00000 1.88525 A22 1.89480 0.00000 -0.00002 0.00002 0.00000 1.89481 A23 1.92186 -0.00000 0.00001 -0.00002 -0.00001 1.92186 A24 1.89133 -0.00000 -0.00001 0.00001 -0.00000 1.89133 A25 1.94057 0.00000 0.00000 0.00000 0.00001 1.94058 A26 1.92875 -0.00000 0.00000 -0.00001 -0.00001 1.92874 A27 1.95439 -0.00000 -0.00001 -0.00001 -0.00002 1.95437 A28 1.90646 -0.00000 -0.00001 -0.00002 -0.00003 1.90643 A29 1.90726 -0.00000 -0.00001 -0.00000 -0.00002 1.90725 A30 1.89918 0.00000 0.00001 -0.00000 0.00000 1.89918 A31 1.90340 0.00000 0.00001 0.00002 0.00003 1.90343 A32 2.01003 -0.00000 0.00000 0.00000 0.00001 2.01004 A33 1.83474 -0.00000 0.00000 -0.00000 0.00000 1.83475 A34 1.92657 0.00000 0.00000 -0.00001 -0.00001 1.92657 A35 1.89642 -0.00000 -0.00000 -0.00002 -0.00002 1.89640 A36 1.89419 0.00000 0.00000 0.00003 0.00003 1.89422 A37 1.87095 0.00000 -0.00001 0.00001 0.00001 1.87095 A38 1.93986 -0.00000 0.00000 -0.00001 -0.00001 1.93985 A39 1.93560 -0.00000 0.00000 -0.00001 -0.00001 1.93559 A40 1.89948 0.00000 0.00000 0.00000 0.00000 1.89949 A41 1.97554 -0.00000 0.00001 -0.00000 0.00001 1.97555 A42 1.90075 0.00000 -0.00000 0.00000 -0.00000 1.90075 A43 1.86453 -0.00000 -0.00001 0.00000 -0.00001 1.86452 A44 1.89996 -0.00000 0.00001 -0.00000 0.00000 1.89996 A45 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A46 1.86510 0.00000 0.00001 -0.00000 0.00001 1.86511 A47 1.84481 -0.00000 -0.00000 -0.00001 -0.00001 1.84480 A48 2.04087 -0.00000 -0.00001 0.00000 -0.00001 2.04086 A49 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 A50 1.94856 -0.00000 -0.00000 0.00000 0.00000 1.94856 A51 1.94437 -0.00000 -0.00001 -0.00000 -0.00001 1.94436 A52 1.90402 -0.00000 -0.00001 -0.00000 -0.00001 1.90401 A53 1.89962 0.00000 0.00001 0.00000 0.00001 1.89962 A54 1.91942 0.00000 0.00001 -0.00000 0.00001 1.91943 A55 2.11008 -0.00000 0.00002 -0.00000 0.00001 2.11009 A56 2.09897 0.00000 -0.00002 0.00000 -0.00001 2.09896 A57 2.07409 -0.00000 -0.00000 -0.00000 -0.00000 2.07408 A58 2.11675 0.00000 -0.00000 0.00000 0.00000 2.11675 A59 2.08999 0.00000 0.00001 0.00000 0.00001 2.09001 A60 2.07644 -0.00000 -0.00001 -0.00001 -0.00001 2.07642 A61 2.08317 -0.00000 0.00000 -0.00000 -0.00000 2.08317 A62 2.08538 0.00000 -0.00001 0.00000 -0.00001 2.08537 A63 2.11463 0.00000 0.00001 0.00000 0.00001 2.11464 A64 2.08967 0.00000 -0.00000 0.00001 0.00001 2.08968 A65 2.17663 -0.00000 0.00001 -0.00001 -0.00000 2.17663 A66 2.01688 0.00000 -0.00001 0.00001 -0.00000 2.01688 A67 2.09739 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A68 2.06685 0.00000 -0.00000 0.00001 0.00001 2.06685 A69 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11895 A70 2.10530 0.00000 -0.00000 0.00000 0.00000 2.10531 A71 2.08229 0.00000 -0.00000 0.00000 0.00000 2.08229 A72 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09557 A73 2.06476 -0.00000 0.00001 -0.00002 -0.00002 2.06475 A74 1.94731 0.00000 -0.00000 0.00000 -0.00000 1.94731 A75 1.94718 0.00000 0.00000 -0.00000 0.00000 1.94718 A76 1.84843 -0.00000 0.00000 -0.00000 -0.00000 1.84843 A77 1.90515 -0.00000 0.00000 -0.00000 -0.00000 1.90515 A78 1.90721 0.00000 0.00000 0.00001 0.00001 1.90722 A79 1.90734 0.00000 -0.00001 0.00000 -0.00000 1.90734 D1 -1.02672 0.00000 -0.00001 0.00001 0.00001 -1.02672 D2 -3.13361 -0.00000 -0.00000 0.00001 0.00000 -3.13361 D3 1.05678 0.00000 0.00000 0.00002 0.00002 1.05680 D4 0.99223 0.00000 -0.00001 0.00000 -0.00000 0.99222 D5 -1.05514 0.00000 0.00001 -0.00002 -0.00001 -1.05514 D6 3.11438 0.00000 0.00001 -0.00000 0.00000 3.11439 D7 3.11119 0.00000 -0.00000 0.00001 0.00001 3.11120 D8 1.06383 -0.00000 0.00001 -0.00001 0.00000 1.06383 D9 -1.04984 0.00000 0.00001 -0.00000 0.00001 -1.04983 D10 -1.10015 0.00000 -0.00001 0.00000 -0.00001 -1.10017 D11 3.13567 -0.00000 0.00000 -0.00002 -0.00002 3.13565 D12 1.02200 0.00000 0.00000 -0.00001 -0.00001 1.02199 D13 3.08818 0.00000 -0.00002 0.00002 -0.00001 3.08817 D14 -1.12481 0.00000 -0.00003 0.00002 -0.00001 -1.12482 D15 1.01922 0.00000 -0.00003 0.00002 -0.00001 1.01922 D16 0.97184 0.00000 -0.00002 0.00001 -0.00001 0.97183 D17 3.04204 -0.00000 -0.00002 0.00001 -0.00002 3.04202 D18 -1.09711 -0.00000 -0.00002 0.00001 -0.00002 -1.09712 D19 -1.09665 0.00000 -0.00002 0.00001 -0.00001 -1.09666 D20 0.97355 0.00000 -0.00003 0.00001 -0.00001 0.97353 D21 3.11758 -0.00000 -0.00002 0.00001 -0.00001 3.11757 D22 1.03540 -0.00000 0.00002 -0.00002 0.00001 1.03541 D23 3.12770 -0.00000 0.00002 -0.00001 0.00000 3.12770 D24 -1.04830 0.00000 0.00002 -0.00000 0.00002 -1.04828 D25 -1.04809 -0.00000 -0.00001 -0.00001 -0.00003 -1.04812 D26 -3.13704 -0.00000 -0.00001 -0.00002 -0.00003 -3.13707 D27 1.02546 -0.00000 -0.00001 -0.00003 -0.00004 1.02543 D28 1.99425 0.00000 0.00058 -0.00001 0.00056 1.99481 D29 -1.13649 0.00000 0.00050 -0.00002 0.00048 -1.13601 D30 -2.17423 0.00000 0.00058 -0.00002 0.00056 -2.17367 D31 0.97821 -0.00000 0.00049 -0.00002 0.00047 0.97869 D32 -0.07776 0.00000 0.00057 -0.00001 0.00056 -0.07720 D33 3.07468 0.00000 0.00049 -0.00002 0.00047 3.07516 D34 1.01308 0.00000 -0.00000 0.00002 0.00002 1.01311 D35 -1.09299 0.00000 -0.00000 0.00003 0.00003 -1.09296 D36 3.12564 0.00000 -0.00001 0.00002 0.00001 3.12565 D37 -0.95890 -0.00000 0.00000 -0.00001 -0.00001 -0.95891 D38 1.09070 0.00000 -0.00002 0.00002 -0.00000 1.09070 D39 -3.06944 0.00000 -0.00002 0.00001 -0.00001 -3.06945 D40 1.15803 -0.00000 0.00001 -0.00002 -0.00001 1.15803 D41 -3.07555 0.00000 -0.00001 0.00001 0.00000 -3.07555 D42 -0.95250 0.00000 -0.00001 0.00000 -0.00001 -0.95251 D43 -3.01267 -0.00000 0.00000 -0.00002 -0.00001 -3.01268 D44 -0.96306 0.00000 -0.00002 0.00001 -0.00000 -0.96307 D45 1.15998 0.00000 -0.00002 0.00001 -0.00001 1.15997 D46 1.11137 0.00000 0.00000 0.00003 0.00003 1.11140 D47 -3.08293 0.00000 0.00002 0.00002 0.00003 -3.08289 D48 -0.98186 0.00000 0.00001 0.00002 0.00003 -0.98182 D49 -1.07220 -0.00000 -0.00001 -0.00005 -0.00006 -1.07226 D50 1.00881 0.00000 -0.00001 -0.00003 -0.00004 1.00877 D51 3.00334 -0.00000 -0.00001 -0.00004 -0.00005 3.00329 D52 0.98743 0.00000 0.00002 0.00004 0.00005 0.98748 D53 -1.05953 -0.00000 0.00002 0.00004 0.00006 -1.05948 D54 3.11732 -0.00000 0.00002 0.00004 0.00006 3.11738 D55 -1.09597 0.00000 0.00003 0.00004 0.00007 -1.09591 D56 3.14025 -0.00000 0.00004 0.00004 0.00007 3.14032 D57 1.03392 -0.00000 0.00004 0.00004 0.00007 1.03399 D58 3.13021 0.00000 0.00002 0.00002 0.00004 3.13025 D59 1.08325 -0.00000 0.00002 0.00002 0.00005 1.08330 D60 -1.02308 -0.00000 0.00002 0.00002 0.00005 -1.02304 D61 1.21489 -0.00000 0.00002 -0.00001 0.00001 1.21489 D62 -0.93178 0.00000 0.00002 0.00001 0.00003 -0.93175 D63 -3.02695 -0.00000 0.00001 -0.00002 -0.00001 -3.02696 D64 -0.95590 0.00000 -0.00001 -0.00002 -0.00002 -0.95592 D65 -3.09457 0.00000 -0.00001 -0.00002 -0.00003 -3.09459 D66 1.11356 0.00000 -0.00001 -0.00001 -0.00002 1.11353 D67 1.10674 -0.00000 -0.00001 -0.00003 -0.00004 1.10670 D68 -1.03193 -0.00000 -0.00001 -0.00003 -0.00005 -1.03198 D69 -3.10699 0.00000 -0.00001 -0.00003 -0.00004 -3.10704 D70 -3.05865 -0.00000 -0.00001 -0.00004 -0.00005 -3.05870 D71 1.08587 -0.00000 -0.00001 -0.00004 -0.00005 1.08582 D72 -0.98919 -0.00000 -0.00001 -0.00004 -0.00005 -0.98924 D73 -2.94252 0.00000 0.00005 0.00016 0.00021 -2.94230 D74 -0.82074 0.00000 0.00006 0.00016 0.00022 -0.82052 D75 1.25876 0.00000 0.00006 0.00017 0.00022 1.25898 D76 1.01835 -0.00000 0.00009 0.00000 0.00009 1.01844 D77 3.10867 0.00000 0.00009 0.00000 0.00009 3.10877 D78 -1.11385 0.00000 0.00009 -0.00000 0.00009 -1.11376 D79 -2.93885 0.00000 0.00006 0.00001 0.00008 -2.93877 D80 -0.87026 0.00000 0.00006 0.00001 0.00007 -0.87019 D81 1.28325 0.00000 0.00006 0.00001 0.00007 1.28332 D82 -3.13038 -0.00000 -0.00007 -0.00001 -0.00008 -3.13047 D83 0.01217 -0.00000 -0.00008 -0.00001 -0.00009 0.01208 D84 0.00051 -0.00000 0.00001 -0.00001 0.00000 0.00051 D85 -3.14012 -0.00000 0.00000 -0.00001 -0.00001 -3.14013 D86 3.13078 0.00000 0.00007 0.00001 0.00007 3.13086 D87 -0.01621 0.00000 0.00010 0.00002 0.00011 -0.01610 D88 -0.00018 0.00000 -0.00001 0.00000 -0.00001 -0.00019 D89 3.13601 0.00000 0.00002 0.00001 0.00003 3.13604 D90 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D91 -3.13992 -0.00000 0.00001 -0.00001 0.00000 -3.13991 D92 3.14050 0.00000 0.00001 -0.00000 0.00001 3.14050 D93 0.00072 -0.00000 0.00001 -0.00000 0.00001 0.00073 D94 -0.00055 0.00000 -0.00000 0.00001 0.00001 -0.00054 D95 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14139 D96 3.13919 0.00000 -0.00001 0.00001 0.00001 3.13920 D97 -0.00167 0.00000 -0.00000 0.00002 0.00001 -0.00166 D98 0.00088 -0.00000 -0.00000 -0.00001 -0.00001 0.00086 D99 -3.13922 -0.00000 -0.00000 -0.00001 -0.00001 -3.13923 D100 -3.14139 -0.00000 -0.00001 -0.00001 -0.00002 -3.14141 D101 0.00170 -0.00000 -0.00001 -0.00001 -0.00002 0.00169 D102 0.00319 -0.00000 -0.00008 -0.00005 -0.00012 0.00307 D103 -3.13769 -0.00000 -0.00007 -0.00004 -0.00012 -3.13781 D104 -0.00051 0.00000 0.00001 0.00000 0.00002 -0.00049 D105 -3.13666 -0.00000 -0.00002 -0.00001 -0.00002 -3.13668 D106 3.13954 0.00000 0.00001 0.00000 0.00001 3.13955 D107 0.00339 -0.00000 -0.00002 -0.00001 -0.00003 0.00336 D108 -1.06971 0.00000 0.00007 0.00003 0.00011 -1.06961 D109 1.06642 0.00000 0.00008 0.00003 0.00011 1.06652 D110 3.13999 0.00000 0.00007 0.00003 0.00010 3.14009 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001802 0.001800 NO RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-2.952518D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027884 -0.042184 -0.008527 2 8 0 -0.029465 -0.136703 1.413585 3 6 0 1.306801 -0.116231 1.921977 4 8 0 1.974912 1.075753 1.549626 5 6 0 2.074461 1.251298 0.134535 6 6 0 0.666404 1.248982 -0.450429 7 1 0 0.114350 2.105824 -0.030364 8 8 0 0.699405 1.325000 -1.865459 9 6 0 -0.621310 1.402172 -2.431566 10 6 0 -1.408289 0.126879 -2.061694 11 6 0 -1.448472 -0.053113 -0.540630 12 8 0 -2.132187 -1.275833 -0.288252 13 1 0 -2.131486 -1.405524 0.674176 14 1 0 -2.002597 0.789840 -0.096638 15 1 0 -0.881503 -0.745663 -2.479058 16 8 0 -2.713237 0.232507 -2.597733 17 1 0 -3.223336 -0.489410 -2.192592 18 1 0 -1.142508 2.278038 -2.018957 19 8 0 -0.511578 1.653089 -3.787035 20 6 0 0.004679 0.601073 -4.598705 21 1 0 0.210555 1.051567 -5.572155 22 1 0 0.935474 0.193496 -4.188304 23 1 0 -0.731025 -0.202236 -4.728573 24 1 0 2.670297 0.443837 -0.320340 25 1 0 2.587752 2.201352 -0.030642 26 6 0 1.252256 -0.198171 3.420940 27 6 0 1.755887 -1.307321 4.095154 28 6 0 1.697349 -1.397838 5.489404 29 6 0 1.121792 -0.353684 6.220794 30 6 0 0.611778 0.769890 5.548190 31 6 0 0.677502 0.843383 4.165806 32 1 0 0.287235 1.713916 3.648400 33 1 0 0.171773 1.568766 6.136848 34 8 0 1.008053 -0.327825 7.579626 35 6 0 1.508551 -1.431422 8.317686 36 1 0 0.992351 -2.363122 8.050747 37 1 0 2.588299 -1.561681 8.166573 38 1 0 1.316677 -1.201159 9.367184 39 1 0 2.099752 -2.273993 5.984419 40 1 0 2.205706 -2.122405 3.532734 41 1 0 1.847806 -0.979460 1.493848 42 1 0 0.520255 -0.900359 -0.433487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425251 0.000000 3 C 2.348130 1.429856 0.000000 4 O 2.772871 2.346505 1.416278 0.000000 5 C 2.472533 2.826486 2.377896 1.429408 0.000000 6 C 1.531151 2.424645 2.811090 2.396335 1.524734 7 H 2.152823 2.671066 3.189216 2.649359 2.144630 8 O 2.417920 3.663326 4.097652 3.654018 2.428207 9 C 2.882609 4.183730 4.997649 4.764116 3.724891 10 C 2.479838 3.748092 4.827054 5.038655 4.268172 11 C 1.517011 2.416510 3.695936 4.166901 3.816857 12 O 2.455245 2.935184 4.249285 5.077008 4.925548 13 H 2.598061 2.564200 3.878285 4.877053 5.003989 14 H 2.144649 2.651887 3.980940 4.314222 4.109597 15 H 2.706856 4.031063 4.955195 5.263739 4.422267 16 O 3.740395 4.840414 6.058885 6.315883 5.605825 17 H 3.896289 4.830085 6.131157 6.593612 6.042536 18 H 3.266136 4.341909 5.221360 4.888617 4.005073 19 O 4.169536 5.521072 6.247384 5.915733 4.714631 20 C 4.635145 6.057484 6.688000 6.473724 5.206760 21 H 5.675129 7.090144 7.663388 7.337118 6.006692 22 H 4.295827 5.693970 6.129384 5.897681 4.593819 23 H 4.774815 6.182442 6.956288 6.954936 5.799426 24 H 2.759280 3.260711 2.683428 2.092761 1.101783 25 H 3.446085 3.795013 3.290099 2.034648 1.092407 26 C 3.663923 2.382449 1.502191 2.376327 3.684757 27 C 4.650012 3.427630 2.518546 3.493813 4.725942 28 C 5.919584 4.602679 3.810719 4.660209 5.986214 29 C 6.342178 4.947902 4.309343 4.958923 6.366011 30 C 5.652057 4.281129 3.797063 4.235588 5.628398 31 C 4.325143 3.005844 2.520247 2.929449 4.285912 32 H 4.068945 2.918817 2.714681 2.767736 3.969312 33 H 6.356152 5.025767 4.678958 4.953482 6.304662 34 O 7.663865 6.255641 5.669481 6.266239 7.685066 35 C 8.580002 7.190855 6.532650 7.232569 8.630249 36 H 8.448641 7.074813 6.535229 7.419964 8.769345 37 H 8.716969 7.381470 6.536555 7.149566 8.525874 38 H 9.542276 8.136640 7.523847 8.168955 9.582828 39 H 6.739674 5.476687 4.667777 5.559116 6.830041 40 H 4.675123 3.664669 2.725308 3.770172 4.790288 41 H 2.579502 2.059327 1.105054 2.059895 2.622096 42 H 1.103409 2.072930 2.604174 3.154961 2.714375 6 7 8 9 10 6 C 0.000000 7 H 1.102450 0.000000 8 O 1.417455 2.078353 0.000000 9 C 2.367821 2.608082 1.438999 0.000000 10 C 2.856509 3.218844 2.432360 1.543539 0.000000 11 C 2.485214 2.713631 2.875368 2.525409 1.532204 12 O 3.772679 4.068051 4.155698 3.748101 2.374180 13 H 4.017378 4.227259 4.681821 4.450778 3.218114 14 H 2.731218 2.493526 3.273521 2.781150 2.157351 15 H 3.238820 3.888290 2.676456 2.164059 1.101375 16 O 4.131114 4.253933 3.657306 2.402475 1.414702 17 H 4.602957 4.748749 4.334396 3.225792 1.921286 18 H 2.606031 2.358782 2.079539 1.099561 2.167937 19 O 3.561444 3.835275 2.294902 1.382858 2.471883 20 C 4.250395 4.811034 2.911588 2.393765 2.942408 21 H 5.145760 5.642000 3.748777 3.267755 3.974800 22 H 3.893347 4.649700 2.594539 2.640189 3.165459 23 H 4.728780 5.302355 3.546266 2.803998 2.771145 24 H 2.163509 3.062540 2.654856 4.026209 4.446082 25 H 2.185134 2.475246 2.774961 4.086711 4.939328 26 C 4.174323 4.302873 5.529169 6.350053 6.102740 27 C 5.327662 5.600366 6.601075 7.455903 7.069351 28 C 6.584081 6.726765 7.905932 8.715389 8.305952 29 C 6.876128 6.792723 8.269455 8.999153 8.673630 30 C 6.017969 5.757814 7.434919 8.099185 7.899650 31 C 4.634033 4.418002 6.050504 6.747183 6.606487 32 H 4.142504 3.703618 5.542904 6.155374 6.164306 33 H 6.613558 6.190818 8.023387 8.606652 8.473000 34 O 8.190533 8.039483 9.593578 10.289396 9.949901 35 C 9.207259 9.173103 10.580596 11.318656 10.893474 36 H 9.242485 9.276137 10.583913 11.254343 10.687594 37 H 9.265324 9.314547 10.608606 11.463270 11.110419 38 H 10.139605 10.034721 11.529735 12.236978 11.824060 39 H 7.474832 7.700794 8.748389 9.578474 9.100026 40 H 5.440707 5.911629 6.579821 7.482482 7.029785 41 H 3.184631 3.853189 4.232530 5.213212 4.946516 42 H 2.154371 3.060131 2.652331 3.255325 2.724989 11 12 13 14 15 11 C 0.000000 12 O 1.423448 0.000000 13 H 1.941977 0.971127 0.000000 14 H 1.102159 2.078585 2.330319 0.000000 15 H 2.135083 2.577775 3.455540 3.048040 0.000000 16 O 2.431642 2.818938 3.704992 2.659154 2.079940 17 H 2.463631 2.331434 3.201525 2.742208 2.373165 18 H 2.777288 4.074899 4.669012 2.578720 3.069623 19 O 3.785240 4.842153 5.646381 4.072759 2.757111 20 C 4.359769 5.164202 6.032654 4.932890 2.663067 21 H 5.411925 6.230960 7.109085 5.911669 3.740304 22 H 4.364578 5.174928 5.967145 5.072437 2.665510 23 H 4.251569 4.778318 5.709544 4.904685 2.319111 24 H 4.154485 5.101191 5.240832 4.691024 4.323223 25 H 4.651216 5.868135 5.981432 4.802919 5.168691 26 C 4.796771 5.135554 4.522402 4.893219 6.297829 27 C 5.773339 5.859382 5.179228 6.007946 7.105740 28 C 6.932949 6.932643 6.151947 7.048362 8.400726 29 C 7.239713 7.335285 6.515761 7.139986 8.936121 30 C 6.480409 6.765972 6.001161 6.220888 8.304426 31 C 5.241566 5.676624 5.013928 5.035299 7.007837 32 H 4.866523 5.503584 4.942380 4.485818 6.705313 33 H 7.060057 7.394720 6.632660 6.647628 8.983307 34 O 8.488141 8.524279 7.661813 8.320951 10.243150 35 C 9.439993 9.345659 8.466036 9.384189 11.079363 36 H 9.225265 8.971278 8.067785 9.235300 10.816852 37 H 9.715281 9.687557 8.856453 9.740977 11.226525 38 H 10.350306 10.253179 9.354143 10.224754 12.057069 39 H 7.752320 7.632301 6.845165 7.949566 9.102423 40 H 5.850408 5.842425 5.243711 6.274020 6.896950 41 H 3.982796 4.370819 4.085114 4.526110 4.825740 42 H 2.145971 2.682820 2.917848 3.055328 2.484596 16 17 18 19 20 16 O 0.000000 17 H 0.972370 0.000000 18 H 2.643173 3.466808 0.000000 19 O 2.877463 3.806071 1.978569 0.000000 20 C 3.395114 4.171165 3.283801 1.425506 0.000000 21 H 4.250483 5.058424 3.995025 2.017414 1.092215 22 H 3.980518 4.663145 3.656417 2.094131 1.095868 23 H 2.942558 3.567251 3.696363 2.092100 1.097011 24 H 5.849240 6.253894 4.559285 4.858456 5.043278 25 H 6.210217 6.758918 4.227779 4.900707 5.486380 26 C 7.220459 7.185227 6.438865 7.648083 8.155363 27 C 8.193831 8.062096 7.657535 8.719767 9.071488 28 C 9.354842 9.167958 8.829062 10.011985 10.422606 29 C 9.634182 9.470144 8.941281 10.336908 10.918839 30 C 8.814792 8.730043 7.912885 9.443961 10.166443 31 C 7.590503 7.577738 6.604693 8.081907 8.793638 32 H 7.086013 7.162119 5.872081 7.478469 8.326644 33 H 9.295255 9.227266 8.291414 9.947740 10.780373 34 O 10.850834 10.650212 10.175865 11.637623 12.254851 35 C 11.821104 11.564778 11.297539 12.653829 13.161528 36 H 11.569736 11.234270 11.291454 12.590665 13.029605 37 H 12.132422 11.926323 11.506841 12.760593 13.202459 38 H 12.706488 12.439725 12.157163 13.583915 14.142682 39 H 10.153853 9.918847 9.761519 10.849992 11.165028 40 H 8.205134 8.057328 7.835541 8.672774 8.853370 41 H 6.246039 6.288599 5.647395 6.354898 6.558537 42 H 4.052507 4.156658 3.921824 4.339477 4.457484 21 22 23 24 25 21 H 0.000000 22 H 1.782368 0.000000 23 H 1.780512 1.796027 0.000000 24 H 5.831057 4.246578 5.605259 0.000000 25 H 6.138521 4.903842 6.233946 1.783143 0.000000 26 C 9.139077 7.625899 8.387370 4.052183 4.410745 27 C 10.070217 8.458204 9.233857 4.837281 5.479506 28 C 11.426645 9.837216 10.570408 6.171833 6.649654 29 C 11.911285 10.425134 11.106057 6.769072 6.910694 30 C 11.131145 9.758910 10.409612 6.227637 6.089083 31 C 9.751373 8.383320 9.065719 4.925077 4.806591 32 H 9.244632 8.009108 8.653449 4.800311 4.366386 33 H 11.720484 10.444298 11.045763 7.014511 6.653950 34 O 13.247945 11.779695 12.431087 8.109746 8.173638 35 C 14.169604 12.624125 13.294039 8.915253 9.168222 36 H 14.066086 12.503356 13.074804 8.987192 9.417461 37 H 14.185745 12.587909 13.384723 8.721039 9.019687 38 H 15.148668 13.632374 14.278701 9.918993 10.075309 39 H 12.173036 10.532252 11.272696 6.889275 7.513176 40 H 9.846508 8.160350 8.975558 4.652701 5.615914 41 H 7.532201 5.873247 6.780338 2.448172 3.604047 42 H 5.505618 3.932884 4.527786 2.538177 3.749326 26 27 28 29 30 26 C 0.000000 27 C 1.392273 0.000000 28 C 2.432253 1.398411 0.000000 29 C 2.807203 2.414507 1.398733 0.000000 30 C 2.423334 2.781205 2.425070 1.405321 0.000000 31 C 1.403568 2.406955 2.795544 2.419367 1.385895 32 H 2.153853 3.388865 3.880816 3.404213 2.146093 33 H 3.415504 3.866498 3.398132 2.146019 1.085507 34 O 4.167867 3.695972 2.447260 1.363829 2.342807 35 C 5.056156 4.231589 2.834775 2.389154 3.649668 36 H 5.117586 4.164663 2.826530 2.720905 4.027827 37 H 5.115194 4.163419 2.826282 2.719551 4.024772 38 H 6.030586 5.291359 3.901381 3.264348 4.355070 39 H 3.405688 2.149888 1.083797 2.167917 3.416077 40 H 2.150405 1.087666 2.147553 3.395425 3.868856 41 H 2.163047 2.623497 4.020217 4.823143 4.585377 42 H 3.985662 4.711793 6.059181 6.703742 6.211165 31 32 33 34 35 31 C 0.000000 32 H 1.085286 0.000000 33 H 2.160312 2.495350 0.000000 34 O 3.624246 4.488076 2.525476 0.000000 35 C 4.806608 5.760815 3.942608 1.418857 0.000000 36 H 5.047135 6.041530 4.449281 2.089171 1.098082 37 H 5.043968 6.036416 4.445119 2.089039 1.098025 38 H 5.625214 6.500916 4.406627 2.013287 1.091460 39 H 3.879198 4.964436 4.301992 2.743002 2.550211 40 H 3.395893 4.290836 4.954093 4.586091 4.884593 41 H 3.439728 3.785730 5.555177 6.177904 6.847198 42 H 4.921267 4.852890 7.027612 8.048337 8.822799 36 37 38 39 40 36 H 0.000000 37 H 1.789629 0.000000 38 H 1.785595 1.785627 0.000000 39 H 2.346059 2.346884 3.634182 0.000000 40 H 4.684295 4.683295 5.973264 2.458651 0.000000 41 H 6.755683 6.738885 7.894344 4.680226 2.364629 42 H 8.622342 8.869903 9.837577 6.750644 4.479403 41 42 41 H 0.000000 42 H 2.341638 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 -1.309612 0.216448 0.327447 2 8 0 0.076520 0.442435 0.084737 3 6 0 0.856360 -0.663466 0.546603 4 8 0 0.474048 -1.862520 -0.102975 5 6 0 -0.895375 -2.211565 0.111629 6 6 0 -1.767398 -1.061699 -0.380504 7 1 0 -1.603674 -0.940671 -1.463991 8 8 0 -3.137211 -1.305192 -0.109391 9 6 0 -3.983201 -0.266929 -0.635727 10 6 0 -3.617454 1.074996 0.033585 11 6 0 -2.132113 1.387991 -0.174851 12 8 0 -1.864697 2.600220 0.521707 13 1 0 -0.916929 2.783164 0.415146 14 1 0 -1.943774 1.520499 -1.252683 15 1 0 -3.781865 0.983781 1.118793 16 8 0 -4.434996 2.089704 -0.517210 17 1 0 -4.053049 2.930108 -0.211690 18 1 0 -3.822629 -0.182760 -1.720239 19 8 0 -5.303502 -0.653472 -0.495421 20 6 0 -5.825526 -0.699114 0.830277 21 1 0 -6.784224 -1.216758 0.753630 22 1 0 -5.168273 -1.259902 1.504415 23 1 0 -5.997904 0.308789 1.227583 24 1 0 -1.090136 -2.398692 1.179795 25 1 0 -1.077224 -3.133982 -0.444638 26 6 0 2.303345 -0.387847 0.251905 27 6 0 3.221324 -0.207814 1.283083 28 6 0 4.567546 0.062190 1.017877 29 6 0 5.000217 0.152970 -0.309153 30 6 0 4.080359 -0.028240 -1.356030 31 6 0 2.749572 -0.294817 -1.075585 32 1 0 2.041534 -0.438990 -1.885364 33 1 0 4.439543 0.044576 -2.377798 34 8 0 6.283714 0.410584 -0.691647 35 6 0 7.261866 0.598719 0.318788 36 1 0 7.023260 1.460385 0.956268 37 1 0 7.370239 -0.295261 0.947050 38 1 0 8.200691 0.787083 -0.205055 39 1 0 5.257411 0.195702 1.843030 40 1 0 2.891910 -0.278065 2.317282 41 1 0 0.683342 -0.772853 1.632533 42 1 0 -1.478727 0.098842 1.411458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8459087 0.1072649 0.1009336 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 1895.5060533813 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-13362/513758/Gau-18774.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000131 -0.000002 -0.000004 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1110.13458845 A.U. after 6 cycles NFock= 6 Conv=0.42D-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 0.000000350 0.000003400 -0.000003561 2 8 -0.000004761 -0.000002016 -0.000000177 3 6 0.000003951 -0.000005896 0.000003723 4 8 0.000000535 0.000004111 -0.000000918 5 6 -0.000002312 0.000000889 -0.000002189 6 6 0.000000076 -0.000002030 0.000011005 7 1 0.000000379 0.000000937 -0.000001230 8 8 -0.000000870 -0.000002211 -0.000006126 9 6 0.000001057 -0.000000836 0.000000494 10 6 0.000000004 0.000001243 -0.000000187 11 6 0.000000276 -0.000002139 -0.000000021 12 8 0.000001199 0.000001485 -0.000001128 13 1 0.000000066 -0.000000822 0.000001975 14 1 -0.000001344 0.000000515 0.000000581 15 1 0.000000669 0.000000010 -0.000002889 16 8 0.000000490 -0.000002013 -0.000002286 17 1 -0.000001205 -0.000001799 0.000003116 18 1 -0.000001467 0.000001526 -0.000000982 19 8 -0.000000793 -0.000000591 0.000001972 20 6 -0.000000146 -0.000000418 -0.000000632 21 1 -0.000000761 0.000000286 -0.000000140 22 1 0.000000095 -0.000000333 0.000000465 23 1 -0.000000329 -0.000001183 0.000000055 24 1 -0.000000264 -0.000000153 -0.000000129 25 1 0.000000783 0.000000769 0.000000753 26 6 -0.000002500 0.000006110 -0.000004634 27 6 0.000001860 -0.000002937 0.000001282 28 6 0.000003614 -0.000003635 -0.000000949 29 6 -0.000002590 0.000004031 0.000001520 30 6 -0.000001002 0.000000431 0.000005196 31 6 0.000000876 -0.000000180 -0.000004197 32 1 -0.000001165 0.000000841 -0.000000218 33 1 -0.000000575 0.000000689 -0.000000167 34 8 0.000002364 0.000000609 0.000000083 35 6 -0.000000933 0.000000636 0.000001269 36 1 0.000000749 -0.000000318 -0.000000330 37 1 0.000001422 0.000000582 -0.000000300 38 1 0.000000066 0.000000777 0.000000159 39 1 -0.000000002 0.000000069 0.000000531 40 1 0.000000763 -0.000000086 -0.000000663 41 1 -0.000000032 0.000000579 -0.000000193 42 1 0.000001402 -0.000000931 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011005 RMS 0.000002148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006337 RMS 0.000001099 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.60D-08 DEPred=-2.95D-09 R= 5.40D+00 Trust test= 5.40D+00 RLast= 1.41D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00405 0.00512 0.00661 0.00875 Eigenvalues --- 0.01044 0.01228 0.01448 0.01497 0.01544 Eigenvalues --- 0.01845 0.01876 0.02280 0.02647 0.02700 Eigenvalues --- 0.02757 0.02798 0.02813 0.02829 0.02839 Eigenvalues --- 0.02848 0.02853 0.03168 0.03980 0.04368 Eigenvalues --- 0.04824 0.04958 0.05061 0.05342 0.05693 Eigenvalues --- 0.05813 0.05981 0.06445 0.06493 0.06798 Eigenvalues --- 0.06930 0.07139 0.07213 0.07651 0.09161 Eigenvalues --- 0.10017 0.10051 0.10099 0.10663 0.10687 Eigenvalues --- 0.11012 0.11198 0.11807 0.12284 0.14206 Eigenvalues --- 0.15276 0.15507 0.15944 0.15983 0.15999 Eigenvalues --- 0.15999 0.16007 0.16020 0.16026 0.16043 Eigenvalues --- 0.16057 0.16125 0.16222 0.17209 0.18317 Eigenvalues --- 0.19002 0.19858 0.20794 0.21254 0.22028 Eigenvalues --- 0.22900 0.23041 0.23859 0.24761 0.24999 Eigenvalues --- 0.27260 0.27625 0.28045 0.28722 0.29124 Eigenvalues --- 0.30328 0.31209 0.31374 0.31547 0.31743 Eigenvalues --- 0.31834 0.31867 0.31880 0.31959 0.31977 Eigenvalues --- 0.32048 0.32084 0.32106 0.32219 0.32305 Eigenvalues --- 0.32957 0.33277 0.33313 0.33759 0.34361 Eigenvalues --- 0.35528 0.36154 0.39041 0.39615 0.40519 Eigenvalues --- 0.42562 0.43071 0.43425 0.44219 0.44981 Eigenvalues --- 0.47376 0.50256 0.50358 0.52648 0.55162 Eigenvalues --- 0.56275 0.56672 0.58945 0.59380 0.60380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.53208026D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30928 -0.30928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69333 0.00000 -0.00000 0.00000 0.00000 2.69333 R2 2.89346 -0.00000 -0.00000 -0.00001 -0.00001 2.89345 R3 2.86674 -0.00000 0.00000 -0.00000 0.00000 2.86674 R4 2.08514 0.00000 -0.00000 0.00000 0.00000 2.08514 R5 2.70204 0.00000 0.00000 0.00001 0.00001 2.70205 R6 2.67638 0.00000 0.00000 0.00001 0.00001 2.67639 R7 2.83873 -0.00000 -0.00000 -0.00001 -0.00001 2.83872 R8 2.08825 -0.00000 -0.00000 -0.00000 -0.00000 2.08825 R9 2.70119 0.00000 -0.00000 -0.00000 -0.00000 2.70119 R10 2.88133 -0.00000 0.00000 -0.00001 -0.00000 2.88132 R11 2.08207 0.00000 -0.00000 0.00000 -0.00000 2.08207 R12 2.06435 0.00000 -0.00000 0.00000 0.00000 2.06435 R13 2.08333 -0.00000 -0.00000 -0.00000 -0.00000 2.08333 R14 2.67860 0.00001 0.00000 0.00002 0.00002 2.67862 R15 2.71931 0.00000 0.00001 0.00000 0.00001 2.71932 R16 2.91687 -0.00000 -0.00001 -0.00000 -0.00001 2.91686 R17 2.07787 0.00000 -0.00000 0.00000 0.00000 2.07787 R18 2.61322 -0.00000 0.00000 -0.00000 -0.00000 2.61322 R19 2.89545 0.00000 0.00000 0.00000 0.00000 2.89545 R20 2.08130 0.00000 -0.00000 0.00000 0.00000 2.08130 R21 2.67340 0.00000 0.00000 0.00000 0.00000 2.67340 R22 2.68993 -0.00000 0.00000 -0.00000 -0.00000 2.68992 R23 2.08278 0.00000 -0.00000 0.00000 0.00000 2.08278 R24 1.83516 0.00000 0.00000 0.00000 0.00000 1.83517 R25 1.83751 0.00000 0.00000 0.00000 0.00001 1.83752 R26 2.69382 0.00000 0.00000 -0.00000 0.00000 2.69382 R27 2.06399 0.00000 -0.00000 0.00000 0.00000 2.06399 R28 2.07089 0.00000 -0.00000 0.00000 0.00000 2.07089 R29 2.07305 0.00000 -0.00000 0.00000 0.00000 2.07305 R30 2.63101 0.00001 -0.00000 0.00001 0.00001 2.63102 R31 2.65236 0.00000 0.00001 -0.00000 0.00000 2.65236 R32 2.64261 0.00000 0.00001 0.00000 0.00001 2.64262 R33 2.05539 0.00000 -0.00000 0.00000 0.00000 2.05539 R34 2.64322 0.00001 -0.00000 0.00001 0.00000 2.64323 R35 2.04808 0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.65567 0.00000 0.00000 -0.00000 0.00000 2.65568 R37 2.57726 0.00000 -0.00000 0.00000 0.00000 2.57727 R38 2.61896 0.00001 -0.00000 0.00001 0.00001 2.61897 R39 2.05131 0.00000 -0.00000 0.00000 -0.00000 2.05131 R40 2.05089 0.00000 -0.00000 0.00000 0.00000 2.05090 R41 2.68125 0.00000 -0.00000 0.00000 0.00000 2.68125 R42 2.07507 0.00000 -0.00000 0.00000 0.00000 2.07507 R43 2.07497 0.00000 -0.00000 0.00000 0.00000 2.07497 R44 2.06256 0.00000 -0.00000 0.00000 -0.00000 2.06256 A1 1.92239 0.00000 0.00000 0.00001 0.00001 1.92241 A2 1.92673 -0.00000 0.00000 -0.00001 -0.00000 1.92673 A3 1.91055 -0.00000 0.00000 -0.00000 -0.00000 1.91055 A4 1.90653 0.00000 -0.00000 0.00000 0.00000 1.90653 A5 1.89593 -0.00000 0.00000 -0.00001 -0.00000 1.89593 A6 1.90128 0.00000 -0.00000 0.00000 -0.00000 1.90128 A7 1.93134 -0.00000 -0.00000 -0.00000 -0.00000 1.93134 A8 1.93846 -0.00000 -0.00000 -0.00000 -0.00000 1.93845 A9 1.89661 0.00000 0.00000 -0.00000 -0.00000 1.89661 A10 1.88451 0.00000 -0.00000 0.00000 0.00000 1.88451 A11 1.90221 -0.00000 -0.00000 -0.00001 -0.00001 1.90220 A12 1.90143 0.00000 -0.00000 0.00000 0.00000 1.90143 A13 1.94095 0.00000 0.00000 0.00001 0.00001 1.94096 A14 1.97849 -0.00000 -0.00000 0.00000 -0.00000 1.97848 A15 1.89158 0.00000 -0.00000 -0.00001 -0.00001 1.89156 A16 1.93518 -0.00000 0.00000 -0.00000 0.00000 1.93519 A17 1.86421 -0.00000 0.00000 -0.00000 -0.00000 1.86421 A18 1.91761 -0.00000 -0.00000 -0.00000 -0.00000 1.91761 A19 1.95760 0.00000 -0.00000 0.00001 0.00001 1.95761 A20 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A21 1.88525 0.00000 0.00000 0.00000 0.00000 1.88526 A22 1.89481 0.00000 0.00000 0.00002 0.00002 1.89482 A23 1.92186 -0.00000 -0.00000 -0.00002 -0.00002 1.92184 A24 1.89133 -0.00000 -0.00000 0.00000 0.00000 1.89133 A25 1.94058 0.00000 0.00000 0.00000 0.00000 1.94058 A26 1.92874 -0.00000 -0.00000 -0.00001 -0.00001 1.92873 A27 1.95437 -0.00000 -0.00000 0.00000 -0.00000 1.95437 A28 1.90643 -0.00000 -0.00001 -0.00001 -0.00002 1.90641 A29 1.90725 0.00000 -0.00000 0.00001 0.00000 1.90725 A30 1.89918 0.00000 0.00000 0.00000 0.00001 1.89919 A31 1.90343 0.00000 0.00001 0.00001 0.00002 1.90345 A32 2.01004 -0.00000 0.00000 -0.00000 -0.00000 2.01004 A33 1.83475 -0.00000 0.00000 -0.00001 -0.00001 1.83474 A34 1.92657 -0.00000 -0.00000 -0.00001 -0.00001 1.92656 A35 1.89640 -0.00000 -0.00001 -0.00001 -0.00002 1.89638 A36 1.89422 0.00000 0.00001 0.00002 0.00003 1.89425 A37 1.87095 0.00000 0.00000 0.00001 0.00002 1.87097 A38 1.93985 -0.00000 -0.00000 -0.00001 -0.00001 1.93984 A39 1.93559 -0.00000 -0.00000 -0.00001 -0.00001 1.93558 A40 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A41 1.97555 -0.00000 0.00000 -0.00000 0.00000 1.97555 A42 1.90075 0.00000 -0.00000 -0.00000 -0.00000 1.90075 A43 1.86452 -0.00000 -0.00000 0.00001 0.00000 1.86452 A44 1.89996 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A45 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A46 1.86511 0.00000 0.00000 0.00000 0.00000 1.86511 A47 1.84480 -0.00000 -0.00000 -0.00001 -0.00001 1.84479 A48 2.04086 0.00000 -0.00000 0.00000 -0.00000 2.04086 A49 1.84559 -0.00000 0.00000 -0.00001 -0.00000 1.84559 A50 1.94856 -0.00000 0.00000 -0.00000 -0.00000 1.94856 A51 1.94436 0.00000 -0.00000 0.00000 0.00000 1.94436 A52 1.90401 0.00000 -0.00000 0.00000 -0.00000 1.90401 A53 1.89962 0.00000 0.00000 0.00000 0.00000 1.89963 A54 1.91943 -0.00000 0.00000 -0.00000 0.00000 1.91943 A55 2.11009 -0.00000 0.00000 -0.00000 -0.00000 2.11009 A56 2.09896 0.00000 -0.00000 0.00001 0.00000 2.09896 A57 2.07408 -0.00000 -0.00000 -0.00000 -0.00000 2.07408 A58 2.11675 0.00000 0.00000 0.00000 0.00000 2.11676 A59 2.09001 -0.00000 0.00000 -0.00000 0.00000 2.09001 A60 2.07642 0.00000 -0.00000 0.00000 -0.00000 2.07642 A61 2.08317 -0.00000 -0.00000 -0.00000 -0.00000 2.08316 A62 2.08537 0.00000 -0.00000 0.00000 -0.00000 2.08537 A63 2.11464 -0.00000 0.00000 -0.00000 0.00000 2.11465 A64 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A65 2.17663 -0.00000 -0.00000 0.00000 0.00000 2.17663 A66 2.01688 -0.00000 -0.00000 -0.00000 -0.00000 2.01687 A67 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A68 2.06685 0.00000 0.00000 0.00000 0.00001 2.06686 A69 2.11895 -0.00000 -0.00000 -0.00000 -0.00000 2.11894 A70 2.10531 0.00000 0.00000 0.00000 0.00000 2.10531 A71 2.08229 0.00000 0.00000 0.00000 0.00000 2.08230 A72 2.09557 -0.00000 -0.00000 -0.00000 -0.00000 2.09557 A73 2.06475 0.00000 -0.00001 0.00001 0.00001 2.06475 A74 1.94731 0.00000 -0.00000 0.00000 0.00000 1.94731 A75 1.94718 -0.00000 0.00000 -0.00000 0.00000 1.94718 A76 1.84843 -0.00000 -0.00000 -0.00000 -0.00000 1.84843 A77 1.90515 -0.00000 -0.00000 -0.00000 -0.00000 1.90514 A78 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A79 1.90734 0.00000 -0.00000 0.00000 0.00000 1.90734 D1 -1.02672 0.00000 0.00000 0.00002 0.00002 -1.02670 D2 -3.13361 -0.00000 0.00000 0.00001 0.00001 -3.13360 D3 1.05680 0.00000 0.00001 0.00001 0.00002 1.05682 D4 0.99222 0.00000 -0.00000 0.00000 0.00000 0.99223 D5 -1.05514 0.00000 -0.00000 -0.00001 -0.00001 -1.05516 D6 3.11439 0.00000 0.00000 -0.00000 -0.00000 3.11438 D7 3.11120 0.00000 0.00000 0.00000 0.00001 3.11120 D8 1.06383 -0.00000 0.00000 -0.00001 -0.00001 1.06382 D9 -1.04983 0.00000 0.00000 -0.00000 0.00000 -1.04983 D10 -1.10017 0.00000 -0.00000 0.00000 0.00000 -1.10017 D11 3.13565 0.00000 -0.00001 -0.00001 -0.00002 3.13564 D12 1.02199 0.00000 -0.00000 -0.00000 -0.00000 1.02199 D13 3.08817 0.00000 -0.00000 0.00002 0.00002 3.08819 D14 -1.12482 0.00000 -0.00000 0.00003 0.00002 -1.12480 D15 1.01922 0.00000 -0.00000 0.00002 0.00002 1.01924 D16 0.97183 0.00000 -0.00000 0.00001 0.00000 0.97184 D17 3.04202 0.00000 -0.00001 0.00002 0.00001 3.04203 D18 -1.09712 -0.00000 -0.00000 0.00001 0.00001 -1.09712 D19 -1.09666 0.00000 -0.00000 0.00001 0.00001 -1.09665 D20 0.97353 0.00000 -0.00000 0.00002 0.00002 0.97355 D21 3.11757 -0.00000 -0.00000 0.00002 0.00001 3.11758 D22 1.03541 -0.00000 0.00000 -0.00002 -0.00002 1.03539 D23 3.12770 -0.00000 0.00000 -0.00003 -0.00003 3.12767 D24 -1.04828 -0.00000 0.00000 -0.00002 -0.00002 -1.04830 D25 -1.04812 0.00000 -0.00001 -0.00001 -0.00001 -1.04813 D26 -3.13707 0.00000 -0.00001 0.00000 -0.00001 -3.13707 D27 1.02543 -0.00000 -0.00001 -0.00000 -0.00001 1.02541 D28 1.99481 0.00000 0.00017 -0.00002 0.00015 1.99497 D29 -1.13601 0.00000 0.00015 -0.00002 0.00013 -1.13589 D30 -2.17367 -0.00000 0.00017 -0.00003 0.00014 -2.17353 D31 0.97869 -0.00000 0.00015 -0.00003 0.00012 0.97881 D32 -0.07720 -0.00000 0.00017 -0.00003 0.00015 -0.07705 D33 3.07516 -0.00000 0.00015 -0.00002 0.00012 3.07528 D34 1.01311 0.00000 0.00001 0.00002 0.00002 1.01313 D35 -1.09296 0.00000 0.00001 0.00002 0.00003 -1.09293 D36 3.12565 0.00000 0.00000 0.00002 0.00003 3.12568 D37 -0.95891 -0.00000 -0.00000 -0.00001 -0.00001 -0.95892 D38 1.09070 0.00000 -0.00000 0.00001 0.00001 1.09071 D39 -3.06945 0.00000 -0.00000 0.00001 0.00000 -3.06944 D40 1.15803 -0.00000 -0.00000 -0.00002 -0.00002 1.15801 D41 -3.07555 0.00000 0.00000 0.00001 0.00001 -3.07554 D42 -0.95251 0.00000 -0.00000 0.00000 -0.00000 -0.95251 D43 -3.01268 -0.00000 -0.00000 -0.00001 -0.00001 -3.01269 D44 -0.96307 0.00000 -0.00000 0.00002 0.00002 -0.96305 D45 1.15997 0.00000 -0.00000 0.00001 0.00001 1.15998 D46 1.11140 0.00000 0.00001 0.00001 0.00002 1.11142 D47 -3.08289 0.00000 0.00001 0.00000 0.00002 -3.08288 D48 -0.98182 0.00000 0.00001 0.00001 0.00002 -0.98181 D49 -1.07226 -0.00000 -0.00002 -0.00002 -0.00004 -1.07229 D50 1.00877 0.00000 -0.00001 -0.00001 -0.00002 1.00875 D51 3.00329 -0.00000 -0.00002 -0.00001 -0.00003 3.00326 D52 0.98748 0.00000 0.00002 0.00001 0.00002 0.98750 D53 -1.05948 -0.00000 0.00002 0.00000 0.00002 -1.05946 D54 3.11738 -0.00000 0.00002 0.00001 0.00002 3.11740 D55 -1.09591 -0.00000 0.00002 -0.00000 0.00002 -1.09589 D56 3.14032 -0.00000 0.00002 -0.00001 0.00001 3.14034 D57 1.03399 -0.00000 0.00002 -0.00000 0.00002 1.03401 D58 3.13025 0.00000 0.00001 0.00001 0.00002 3.13027 D59 1.08330 -0.00000 0.00001 -0.00000 0.00001 1.08331 D60 -1.02304 -0.00000 0.00001 0.00000 0.00002 -1.02302 D61 1.21489 -0.00000 0.00000 -0.00001 -0.00001 1.21489 D62 -0.93175 0.00000 0.00001 -0.00000 0.00001 -0.93174 D63 -3.02696 -0.00000 -0.00000 -0.00000 -0.00001 -3.02696 D64 -0.95592 0.00000 -0.00001 -0.00000 -0.00001 -0.95593 D65 -3.09459 0.00000 -0.00001 -0.00001 -0.00002 -3.09461 D66 1.11353 0.00000 -0.00001 -0.00000 -0.00001 1.11352 D67 1.10670 -0.00000 -0.00001 -0.00001 -0.00003 1.10667 D68 -1.03198 -0.00000 -0.00001 -0.00002 -0.00003 -1.03201 D69 -3.10704 0.00000 -0.00001 -0.00001 -0.00003 -3.10706 D70 -3.05870 -0.00000 -0.00002 -0.00002 -0.00003 -3.05873 D71 1.08582 -0.00000 -0.00002 -0.00002 -0.00004 1.08578 D72 -0.98924 -0.00000 -0.00002 -0.00002 -0.00003 -0.98928 D73 -2.94230 0.00000 0.00007 0.00008 0.00015 -2.94215 D74 -0.82052 0.00000 0.00007 0.00008 0.00015 -0.82038 D75 1.25898 0.00000 0.00007 0.00009 0.00015 1.25913 D76 1.01844 -0.00000 0.00003 -0.00000 0.00002 1.01847 D77 3.10877 0.00000 0.00003 0.00000 0.00003 3.10880 D78 -1.11376 0.00000 0.00003 -0.00000 0.00003 -1.11373 D79 -2.93877 -0.00000 0.00002 -0.00001 0.00001 -2.93876 D80 -0.87019 -0.00000 0.00002 -0.00001 0.00001 -0.87018 D81 1.28332 -0.00000 0.00002 -0.00001 0.00001 1.28333 D82 -3.13047 -0.00000 -0.00003 -0.00000 -0.00003 -3.13049 D83 0.01208 -0.00000 -0.00003 -0.00000 -0.00003 0.01205 D84 0.00051 -0.00000 0.00000 -0.00001 -0.00000 0.00051 D85 -3.14013 -0.00000 -0.00000 -0.00000 -0.00001 -3.14013 D86 3.13086 0.00000 0.00002 0.00000 0.00003 3.13088 D87 -0.01610 0.00000 0.00003 0.00001 0.00004 -0.01606 D88 -0.00019 0.00000 -0.00000 0.00001 0.00000 -0.00019 D89 3.13604 0.00000 0.00001 0.00001 0.00002 3.13606 D90 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D91 -3.13991 -0.00000 0.00000 -0.00001 -0.00001 -3.13992 D92 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D93 0.00073 -0.00000 0.00000 -0.00001 -0.00001 0.00073 D94 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00053 D95 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D96 3.13920 0.00000 0.00000 0.00001 0.00001 3.13921 D97 -0.00166 0.00000 0.00000 0.00001 0.00002 -0.00164 D98 0.00086 -0.00000 -0.00000 -0.00001 -0.00001 0.00085 D99 -3.13923 -0.00000 -0.00000 -0.00001 -0.00001 -3.13924 D100 -3.14141 -0.00000 -0.00001 -0.00001 -0.00001 -3.14142 D101 0.00169 -0.00000 -0.00000 -0.00001 -0.00001 0.00168 D102 0.00307 -0.00000 -0.00004 -0.00003 -0.00007 0.00301 D103 -3.13781 -0.00000 -0.00004 -0.00003 -0.00006 -3.13787 D104 -0.00049 0.00000 0.00000 0.00000 0.00001 -0.00049 D105 -3.13668 -0.00000 -0.00001 -0.00000 -0.00001 -3.13669 D106 3.13955 0.00000 0.00000 -0.00000 0.00000 3.13955 D107 0.00336 -0.00000 -0.00001 -0.00000 -0.00001 0.00335 D108 -1.06961 0.00000 0.00003 0.00002 0.00006 -1.06955 D109 1.06652 0.00000 0.00003 0.00002 0.00005 1.06658 D110 3.14009 0.00000 0.00003 0.00002 0.00005 3.14015 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-1.010915D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4253 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5312 -DE/DX = 0.0 ! ! R3 R(1,11) 1.517 -DE/DX = 0.0 ! ! R4 R(1,42) 1.1034 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4299 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4163 -DE/DX = 0.0 ! ! R7 R(3,26) 1.5022 -DE/DX = 0.0 ! ! R8 R(3,41) 1.1051 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4294 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5247 -DE/DX = 0.0 ! ! R11 R(5,24) 1.1018 -DE/DX = 0.0 ! ! R12 R(5,25) 1.0924 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1025 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4175 -DE/DX = 0.0 ! ! R15 R(8,9) 1.439 -DE/DX = 0.0 ! ! R16 R(9,10) 1.5435 -DE/DX = 0.0 ! ! R17 R(9,18) 1.0996 -DE/DX = 0.0 ! ! R18 R(9,19) 1.3829 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5322 -DE/DX = 0.0 ! ! R20 R(10,15) 1.1014 -DE/DX = 0.0 ! ! R21 R(10,16) 1.4147 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4234 -DE/DX = 0.0 ! ! R23 R(11,14) 1.1022 -DE/DX = 0.0 ! ! R24 R(12,13) 0.9711 -DE/DX = 0.0 ! ! R25 R(16,17) 0.9724 -DE/DX = 0.0 ! ! R26 R(19,20) 1.4255 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0922 -DE/DX = 0.0 ! ! R28 R(20,22) 1.0959 -DE/DX = 0.0 ! ! R29 R(20,23) 1.097 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3923 -DE/DX = 0.0 ! ! R31 R(26,31) 1.4036 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3984 -DE/DX = 0.0 ! ! R33 R(27,40) 1.0877 -DE/DX = 0.0 ! ! R34 R(28,29) 1.3987 -DE/DX = 0.0 ! ! R35 R(28,39) 1.0838 -DE/DX = 0.0 ! ! R36 R(29,30) 1.4053 -DE/DX = 0.0 ! ! R37 R(29,34) 1.3638 -DE/DX = 0.0 ! ! R38 R(30,31) 1.3859 -DE/DX = 0.0 ! ! R39 R(30,33) 1.0855 -DE/DX = 0.0 ! ! R40 R(31,32) 1.0853 -DE/DX = 0.0 ! ! R41 R(34,35) 1.4189 -DE/DX = 0.0 ! ! R42 R(35,36) 1.0981 -DE/DX = 0.0 ! ! R43 R(35,37) 1.098 -DE/DX = 0.0 ! ! R44 R(35,38) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.1451 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.3936 -DE/DX = 0.0 ! ! A3 A(2,1,42) 109.4667 -DE/DX = 0.0 ! ! A4 A(6,1,11) 109.2363 -DE/DX = 0.0 ! ! A5 A(6,1,42) 108.6291 -DE/DX = 0.0 ! ! A6 A(11,1,42) 108.9354 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6578 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.0653 -DE/DX = 0.0 ! ! A9 A(2,3,26) 108.6676 -DE/DX = 0.0 ! ! A10 A(2,3,41) 107.9745 -DE/DX = 0.0 ! ! A11 A(4,3,26) 108.9886 -DE/DX = 0.0 ! ! A12 A(4,3,41) 108.944 -DE/DX = 0.0 ! ! A13 A(26,3,41) 111.2084 -DE/DX = 0.0 ! ! A14 A(3,4,5) 113.3589 -DE/DX = 0.0 ! ! A15 A(4,5,6) 108.3793 -DE/DX = 0.0 ! ! A16 A(4,5,24) 110.8779 -DE/DX = 0.0 ! ! A17 A(4,5,25) 106.8113 -DE/DX = 0.0 ! ! A18 A(6,5,24) 109.8711 -DE/DX = 0.0 ! ! A19 A(6,5,25) 112.1621 -DE/DX = 0.0 ! ! A20 A(24,5,25) 108.7136 -DE/DX = 0.0 ! ! A21 A(1,6,5) 108.0171 -DE/DX = 0.0 ! ! A22 A(1,6,7) 108.5643 -DE/DX = 0.0 ! ! A23 A(1,6,8) 110.1144 -DE/DX = 0.0 ! ! A24 A(5,6,7) 108.365 -DE/DX = 0.0 ! ! A25 A(5,6,8) 111.187 -DE/DX = 0.0 ! ! A26 A(7,6,8) 110.5089 -DE/DX = 0.0 ! ! A27 A(6,8,9) 111.9773 -DE/DX = 0.0 ! ! A28 A(8,9,10) 109.2303 -DE/DX = 0.0 ! ! A29 A(8,9,18) 109.2771 -DE/DX = 0.0 ! ! A30 A(8,9,19) 108.815 -DE/DX = 0.0 ! ! A31 A(10,9,18) 109.0586 -DE/DX = 0.0 ! ! A32 A(10,9,19) 115.1666 -DE/DX = 0.0 ! ! A33 A(18,9,19) 105.1232 -DE/DX = 0.0 ! ! A34 A(9,10,11) 110.3841 -DE/DX = 0.0 ! ! A35 A(9,10,15) 108.6558 -DE/DX = 0.0 ! ! A36 A(9,10,16) 108.5308 -DE/DX = 0.0 ! ! A37 A(11,10,15) 107.1977 -DE/DX = 0.0 ! ! A38 A(11,10,16) 111.1451 -DE/DX = 0.0 ! ! A39 A(15,10,16) 110.9012 -DE/DX = 0.0 ! ! A40 A(1,11,10) 108.8325 -DE/DX = 0.0 ! ! A41 A(1,11,12) 113.1906 -DE/DX = 0.0 ! ! A42 A(1,11,14) 108.9049 -DE/DX = 0.0 ! ! A43 A(10,11,12) 106.829 -DE/DX = 0.0 ! ! A44 A(10,11,14) 108.8595 -DE/DX = 0.0 ! ! A45 A(12,11,14) 110.1242 -DE/DX = 0.0 ! ! A46 A(11,12,13) 106.8627 -DE/DX = 0.0 ! ! A47 A(10,16,17) 105.6994 -DE/DX = 0.0 ! ! A48 A(9,19,20) 116.9327 -DE/DX = 0.0 ! ! A49 A(19,20,21) 105.7446 -DE/DX = 0.0 ! ! A50 A(19,20,22) 111.6444 -DE/DX = 0.0 ! ! A51 A(19,20,23) 111.4039 -DE/DX = 0.0 ! ! A52 A(21,20,22) 109.0916 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.8404 -DE/DX = 0.0 ! ! A54 A(22,20,23) 109.975 -DE/DX = 0.0 ! ! A55 A(3,26,27) 120.8995 -DE/DX = 0.0 ! ! A56 A(3,26,31) 120.2614 -DE/DX = 0.0 ! ! A57 A(27,26,31) 118.8363 -DE/DX = 0.0 ! ! A58 A(26,27,28) 121.2811 -DE/DX = 0.0 ! ! A59 A(26,27,40) 119.7486 -DE/DX = 0.0 ! ! A60 A(28,27,40) 118.9703 -DE/DX = 0.0 ! ! A61 A(27,28,29) 119.3566 -DE/DX = 0.0 ! ! A62 A(27,28,39) 119.4831 -DE/DX = 0.0 ! ! A63 A(29,28,39) 121.1602 -DE/DX = 0.0 ! ! A64 A(28,29,30) 119.7296 -DE/DX = 0.0 ! ! A65 A(28,29,34) 124.7118 -DE/DX = 0.0 ! ! A66 A(30,29,34) 115.5585 -DE/DX = 0.0 ! ! A67 A(29,30,31) 120.1712 -DE/DX = 0.0 ! ! A68 A(29,30,33) 118.4219 -DE/DX = 0.0 ! ! A69 A(31,30,33) 121.4068 -DE/DX = 0.0 ! ! A70 A(26,31,30) 120.6251 -DE/DX = 0.0 ! ! A71 A(26,31,32) 119.3066 -DE/DX = 0.0 ! ! A72 A(30,31,32) 120.0676 -DE/DX = 0.0 ! ! A73 A(29,34,35) 118.3013 -DE/DX = 0.0 ! ! A74 A(34,35,36) 111.5724 -DE/DX = 0.0 ! ! A75 A(34,35,37) 111.5652 -DE/DX = 0.0 ! ! A76 A(34,35,38) 105.907 -DE/DX = 0.0 ! ! A77 A(36,35,37) 109.1569 -DE/DX = 0.0 ! ! A78 A(36,35,38) 109.2755 -DE/DX = 0.0 ! ! A79 A(37,35,38) 109.2826 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.8266 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -179.5424 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) 60.5502 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 56.8503 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -60.4553 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 178.4412 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 178.2584 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 60.9529 -DE/DX = 0.0 ! ! D9 D(11,1,6,8) -60.1507 -DE/DX = 0.0 ! ! D10 D(42,1,6,5) -63.0349 -DE/DX = 0.0 ! ! D11 D(42,1,6,7) 179.6596 -DE/DX = 0.0 ! ! D12 D(42,1,6,8) 58.556 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 176.9392 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -64.4476 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 58.3968 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 55.6818 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 174.295 -DE/DX = 0.0 ! ! D18 D(6,1,11,14) -62.8606 -DE/DX = 0.0 ! ! D19 D(42,1,11,10) -62.8338 -DE/DX = 0.0 ! ! D20 D(42,1,11,12) 55.7793 -DE/DX = 0.0 ! ! D21 D(42,1,11,14) 178.6238 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 59.3246 -DE/DX = 0.0 ! ! D23 D(1,2,3,26) 179.2039 -DE/DX = 0.0 ! ! D24 D(1,2,3,41) -60.0623 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -60.0527 -DE/DX = 0.0 ! ! D26 D(26,3,4,5) -179.7408 -DE/DX = 0.0 ! ! D27 D(41,3,4,5) 58.7525 -DE/DX = 0.0 ! ! D28 D(2,3,26,27) 114.2944 -DE/DX = 0.0 ! ! D29 D(2,3,26,31) -65.0887 -DE/DX = 0.0 ! ! D30 D(4,3,26,27) -124.5423 -DE/DX = 0.0 ! ! D31 D(4,3,26,31) 56.0746 -DE/DX = 0.0 ! ! D32 D(41,3,26,27) -4.4233 -DE/DX = 0.0 ! ! D33 D(41,3,26,31) 176.1936 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 58.0467 -DE/DX = 0.0 ! ! D35 D(3,4,5,24) -62.622 -DE/DX = 0.0 ! ! D36 D(3,4,5,25) 179.0867 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -54.9415 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 62.4926 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -175.8664 -DE/DX = 0.0 ! ! D40 D(24,5,6,1) 66.3501 -DE/DX = 0.0 ! ! D41 D(24,5,6,7) -176.2159 -DE/DX = 0.0 ! ! D42 D(24,5,6,8) -54.5748 -DE/DX = 0.0 ! ! D43 D(25,5,6,1) -172.6137 -DE/DX = 0.0 ! ! D44 D(25,5,6,7) -55.1796 -DE/DX = 0.0 ! ! D45 D(25,5,6,8) 66.4614 -DE/DX = 0.0 ! ! D46 D(1,6,8,9) 63.6786 -DE/DX = 0.0 ! ! D47 D(5,6,8,9) -176.6367 -DE/DX = 0.0 ! ! D48 D(7,6,8,9) -56.2543 -DE/DX = 0.0 ! ! D49 D(6,8,9,10) -61.4358 -DE/DX = 0.0 ! ! D50 D(6,8,9,18) 57.798 -DE/DX = 0.0 ! ! D51 D(6,8,9,19) 172.0758 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) 56.5784 -DE/DX = 0.0 ! ! D53 D(8,9,10,15) -60.7035 -DE/DX = 0.0 ! ! D54 D(8,9,10,16) 178.6125 -DE/DX = 0.0 ! ! D55 D(18,9,10,11) -62.7908 -DE/DX = 0.0 ! ! D56 D(18,9,10,15) 179.9273 -DE/DX = 0.0 ! ! D57 D(18,9,10,16) 59.2433 -DE/DX = 0.0 ! ! D58 D(19,9,10,11) 179.3503 -DE/DX = 0.0 ! ! D59 D(19,9,10,15) 62.0683 -DE/DX = 0.0 ! ! D60 D(19,9,10,16) -58.6156 -DE/DX = 0.0 ! ! D61 D(8,9,19,20) 69.6082 -DE/DX = 0.0 ! ! D62 D(10,9,19,20) -53.3851 -DE/DX = 0.0 ! ! D63 D(18,9,19,20) -173.4318 -DE/DX = 0.0 ! ! D64 D(9,10,11,1) -54.7703 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -177.3071 -DE/DX = 0.0 ! ! D66 D(9,10,11,14) 63.8007 -DE/DX = 0.0 ! ! D67 D(15,10,11,1) 63.409 -DE/DX = 0.0 ! ! D68 D(15,10,11,12) -59.1279 -DE/DX = 0.0 ! ! D69 D(15,10,11,14) -178.02 -DE/DX = 0.0 ! ! D70 D(16,10,11,1) -175.2504 -DE/DX = 0.0 ! ! D71 D(16,10,11,12) 62.2127 -DE/DX = 0.0 ! ! D72 D(16,10,11,14) -56.6794 -DE/DX = 0.0 ! ! D73 D(9,10,16,17) -168.5814 -DE/DX = 0.0 ! ! D74 D(11,10,16,17) -47.0126 -DE/DX = 0.0 ! ! D75 D(15,10,16,17) 72.1342 -DE/DX = 0.0 ! ! D76 D(1,11,12,13) 58.3524 -DE/DX = 0.0 ! ! D77 D(10,11,12,13) 178.1192 -DE/DX = 0.0 ! ! D78 D(14,11,12,13) -63.8138 -DE/DX = 0.0 ! ! D79 D(9,19,20,21) -168.3793 -DE/DX = 0.0 ! ! D80 D(9,19,20,22) -49.8582 -DE/DX = 0.0 ! ! D81 D(9,19,20,23) 73.529 -DE/DX = 0.0 ! ! D82 D(3,26,27,28) -179.3624 -DE/DX = 0.0 ! ! D83 D(3,26,27,40) 0.6922 -DE/DX = 0.0 ! ! D84 D(31,26,27,28) 0.0293 -DE/DX = 0.0 ! ! D85 D(31,26,27,40) -179.916 -DE/DX = 0.0 ! ! D86 D(3,26,31,30) 179.3849 -DE/DX = 0.0 ! ! D87 D(3,26,31,32) -0.9223 -DE/DX = 0.0 ! ! D88 D(27,26,31,30) -0.0109 -DE/DX = 0.0 ! ! D89 D(27,26,31,32) 179.682 -DE/DX = 0.0 ! ! D90 D(26,27,28,29) -0.0083 -DE/DX = 0.0 ! ! D91 D(26,27,28,39) -179.9039 -DE/DX = 0.0 ! ! D92 D(40,27,28,29) 179.9375 -DE/DX = 0.0 ! ! D93 D(40,27,28,39) 0.0419 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -0.0311 -DE/DX = 0.0 ! ! D95 D(27,28,29,34) -179.9886 -DE/DX = 0.0 ! ! D96 D(39,28,29,30) 179.8627 -DE/DX = 0.0 ! ! D97 D(39,28,29,34) -0.0949 -DE/DX = 0.0 ! ! D98 D(28,29,30,31) 0.0494 -DE/DX = 0.0 ! ! D99 D(28,29,30,33) -179.8645 -DE/DX = 0.0 ! ! D100 D(34,29,30,31) -179.9893 -DE/DX = 0.0 ! ! D101 D(34,29,30,33) 0.0968 -DE/DX = 0.0 ! ! D102 D(28,29,34,35) 0.1761 -DE/DX = 0.0 ! ! D103 D(30,29,34,35) -179.783 -DE/DX = 0.0 ! ! D104 D(29,30,31,26) -0.0283 -DE/DX = 0.0 ! ! D105 D(29,30,31,32) -179.7188 -DE/DX = 0.0 ! ! D106 D(33,30,31,26) 179.883 -DE/DX = 0.0 ! ! D107 D(33,30,31,32) 0.1925 -DE/DX = 0.0 ! ! D108 D(29,34,35,36) -61.2839 -DE/DX = 0.0 ! ! D109 D(29,34,35,37) 61.1072 -DE/DX = 0.0 ! ! D110 D(29,34,35,38) 179.914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027884 -0.042184 -0.008527 2 8 0 -0.029465 -0.136703 1.413585 3 6 0 1.306801 -0.116231 1.921977 4 8 0 1.974912 1.075753 1.549626 5 6 0 2.074461 1.251298 0.134535 6 6 0 0.666404 1.248982 -0.450429 7 1 0 0.114350 2.105824 -0.030364 8 8 0 0.699405 1.325000 -1.865459 9 6 0 -0.621310 1.402172 -2.431566 10 6 0 -1.408289 0.126879 -2.061694 11 6 0 -1.448472 -0.053113 -0.540630 12 8 0 -2.132187 -1.275833 -0.288252 13 1 0 -2.131486 -1.405524 0.674176 14 1 0 -2.002597 0.789840 -0.096638 15 1 0 -0.881503 -0.745663 -2.479058 16 8 0 -2.713237 0.232507 -2.597733 17 1 0 -3.223336 -0.489410 -2.192592 18 1 0 -1.142508 2.278038 -2.018957 19 8 0 -0.511578 1.653089 -3.787035 20 6 0 0.004679 0.601073 -4.598705 21 1 0 0.210555 1.051567 -5.572155 22 1 0 0.935474 0.193496 -4.188304 23 1 0 -0.731025 -0.202236 -4.728573 24 1 0 2.670297 0.443837 -0.320340 25 1 0 2.587752 2.201352 -0.030642 26 6 0 1.252256 -0.198171 3.420940 27 6 0 1.755887 -1.307321 4.095154 28 6 0 1.697349 -1.397838 5.489404 29 6 0 1.121792 -0.353684 6.220794 30 6 0 0.611778 0.769890 5.548190 31 6 0 0.677502 0.843383 4.165806 32 1 0 0.287235 1.713916 3.648400 33 1 0 0.171773 1.568766 6.136848 34 8 0 1.008053 -0.327825 7.579626 35 6 0 1.508551 -1.431422 8.317686 36 1 0 0.992351 -2.363122 8.050747 37 1 0 2.588299 -1.561681 8.166573 38 1 0 1.316677 -1.201159 9.367184 39 1 0 2.099752 -2.273993 5.984419 40 1 0 2.205706 -2.122405 3.532734 41 1 0 1.847806 -0.979460 1.493848 42 1 0 0.520255 -0.900359 -0.433487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425251 0.000000 3 C 2.348130 1.429856 0.000000 4 O 2.772871 2.346505 1.416278 0.000000 5 C 2.472533 2.826486 2.377896 1.429408 0.000000 6 C 1.531151 2.424645 2.811090 2.396335 1.524734 7 H 2.152823 2.671066 3.189216 2.649359 2.144630 8 O 2.417920 3.663326 4.097652 3.654018 2.428207 9 C 2.882609 4.183730 4.997649 4.764116 3.724891 10 C 2.479838 3.748092 4.827054 5.038655 4.268172 11 C 1.517011 2.416510 3.695936 4.166901 3.816857 12 O 2.455245 2.935184 4.249285 5.077008 4.925548 13 H 2.598061 2.564200 3.878285 4.877053 5.003989 14 H 2.144649 2.651887 3.980940 4.314222 4.109597 15 H 2.706856 4.031063 4.955195 5.263739 4.422267 16 O 3.740395 4.840414 6.058885 6.315883 5.605825 17 H 3.896289 4.830085 6.131157 6.593612 6.042536 18 H 3.266136 4.341909 5.221360 4.888617 4.005073 19 O 4.169536 5.521072 6.247384 5.915733 4.714631 20 C 4.635145 6.057484 6.688000 6.473724 5.206760 21 H 5.675129 7.090144 7.663388 7.337118 6.006692 22 H 4.295827 5.693970 6.129384 5.897681 4.593819 23 H 4.774815 6.182442 6.956288 6.954936 5.799426 24 H 2.759280 3.260711 2.683428 2.092761 1.101783 25 H 3.446085 3.795013 3.290099 2.034648 1.092407 26 C 3.663923 2.382449 1.502191 2.376327 3.684757 27 C 4.650012 3.427630 2.518546 3.493813 4.725942 28 C 5.919584 4.602679 3.810719 4.660209 5.986214 29 C 6.342178 4.947902 4.309343 4.958923 6.366011 30 C 5.652057 4.281129 3.797063 4.235588 5.628398 31 C 4.325143 3.005844 2.520247 2.929449 4.285912 32 H 4.068945 2.918817 2.714681 2.767736 3.969312 33 H 6.356152 5.025767 4.678958 4.953482 6.304662 34 O 7.663865 6.255641 5.669481 6.266239 7.685066 35 C 8.580002 7.190855 6.532650 7.232569 8.630249 36 H 8.448641 7.074813 6.535229 7.419964 8.769345 37 H 8.716969 7.381470 6.536555 7.149566 8.525874 38 H 9.542276 8.136640 7.523847 8.168955 9.582828 39 H 6.739674 5.476687 4.667777 5.559116 6.830041 40 H 4.675123 3.664669 2.725308 3.770172 4.790288 41 H 2.579502 2.059327 1.105054 2.059895 2.622096 42 H 1.103409 2.072930 2.604174 3.154961 2.714375 6 7 8 9 10 6 C 0.000000 7 H 1.102450 0.000000 8 O 1.417455 2.078353 0.000000 9 C 2.367821 2.608082 1.438999 0.000000 10 C 2.856509 3.218844 2.432360 1.543539 0.000000 11 C 2.485214 2.713631 2.875368 2.525409 1.532204 12 O 3.772679 4.068051 4.155698 3.748101 2.374180 13 H 4.017378 4.227259 4.681821 4.450778 3.218114 14 H 2.731218 2.493526 3.273521 2.781150 2.157351 15 H 3.238820 3.888290 2.676456 2.164059 1.101375 16 O 4.131114 4.253933 3.657306 2.402475 1.414702 17 H 4.602957 4.748749 4.334396 3.225792 1.921286 18 H 2.606031 2.358782 2.079539 1.099561 2.167937 19 O 3.561444 3.835275 2.294902 1.382858 2.471883 20 C 4.250395 4.811034 2.911588 2.393765 2.942408 21 H 5.145760 5.642000 3.748777 3.267755 3.974800 22 H 3.893347 4.649700 2.594539 2.640189 3.165459 23 H 4.728780 5.302355 3.546266 2.803998 2.771145 24 H 2.163509 3.062540 2.654856 4.026209 4.446082 25 H 2.185134 2.475246 2.774961 4.086711 4.939328 26 C 4.174323 4.302873 5.529169 6.350053 6.102740 27 C 5.327662 5.600366 6.601075 7.455903 7.069351 28 C 6.584081 6.726765 7.905932 8.715389 8.305952 29 C 6.876128 6.792723 8.269455 8.999153 8.673630 30 C 6.017969 5.757814 7.434919 8.099185 7.899650 31 C 4.634033 4.418002 6.050504 6.747183 6.606487 32 H 4.142504 3.703618 5.542904 6.155374 6.164306 33 H 6.613558 6.190818 8.023387 8.606652 8.473000 34 O 8.190533 8.039483 9.593578 10.289396 9.949901 35 C 9.207259 9.173103 10.580596 11.318656 10.893474 36 H 9.242485 9.276137 10.583913 11.254343 10.687594 37 H 9.265324 9.314547 10.608606 11.463270 11.110419 38 H 10.139605 10.034721 11.529735 12.236978 11.824060 39 H 7.474832 7.700794 8.748389 9.578474 9.100026 40 H 5.440707 5.911629 6.579821 7.482482 7.029785 41 H 3.184631 3.853189 4.232530 5.213212 4.946516 42 H 2.154371 3.060131 2.652331 3.255325 2.724989 11 12 13 14 15 11 C 0.000000 12 O 1.423448 0.000000 13 H 1.941977 0.971127 0.000000 14 H 1.102159 2.078585 2.330319 0.000000 15 H 2.135083 2.577775 3.455540 3.048040 0.000000 16 O 2.431642 2.818938 3.704992 2.659154 2.079940 17 H 2.463631 2.331434 3.201525 2.742208 2.373165 18 H 2.777288 4.074899 4.669012 2.578720 3.069623 19 O 3.785240 4.842153 5.646381 4.072759 2.757111 20 C 4.359769 5.164202 6.032654 4.932890 2.663067 21 H 5.411925 6.230960 7.109085 5.911669 3.740304 22 H 4.364578 5.174928 5.967145 5.072437 2.665510 23 H 4.251569 4.778318 5.709544 4.904685 2.319111 24 H 4.154485 5.101191 5.240832 4.691024 4.323223 25 H 4.651216 5.868135 5.981432 4.802919 5.168691 26 C 4.796771 5.135554 4.522402 4.893219 6.297829 27 C 5.773339 5.859382 5.179228 6.007946 7.105740 28 C 6.932949 6.932643 6.151947 7.048362 8.400726 29 C 7.239713 7.335285 6.515761 7.139986 8.936121 30 C 6.480409 6.765972 6.001161 6.220888 8.304426 31 C 5.241566 5.676624 5.013928 5.035299 7.007837 32 H 4.866523 5.503584 4.942380 4.485818 6.705313 33 H 7.060057 7.394720 6.632660 6.647628 8.983307 34 O 8.488141 8.524279 7.661813 8.320951 10.243150 35 C 9.439993 9.345659 8.466036 9.384189 11.079363 36 H 9.225265 8.971278 8.067785 9.235300 10.816852 37 H 9.715281 9.687557 8.856453 9.740977 11.226525 38 H 10.350306 10.253179 9.354143 10.224754 12.057069 39 H 7.752320 7.632301 6.845165 7.949566 9.102423 40 H 5.850408 5.842425 5.243711 6.274020 6.896950 41 H 3.982796 4.370819 4.085114 4.526110 4.825740 42 H 2.145971 2.682820 2.917848 3.055328 2.484596 16 17 18 19 20 16 O 0.000000 17 H 0.972370 0.000000 18 H 2.643173 3.466808 0.000000 19 O 2.877463 3.806071 1.978569 0.000000 20 C 3.395114 4.171165 3.283801 1.425506 0.000000 21 H 4.250483 5.058424 3.995025 2.017414 1.092215 22 H 3.980518 4.663145 3.656417 2.094131 1.095868 23 H 2.942558 3.567251 3.696363 2.092100 1.097011 24 H 5.849240 6.253894 4.559285 4.858456 5.043278 25 H 6.210217 6.758918 4.227779 4.900707 5.486380 26 C 7.220459 7.185227 6.438865 7.648083 8.155363 27 C 8.193831 8.062096 7.657535 8.719767 9.071488 28 C 9.354842 9.167958 8.829062 10.011985 10.422606 29 C 9.634182 9.470144 8.941281 10.336908 10.918839 30 C 8.814792 8.730043 7.912885 9.443961 10.166443 31 C 7.590503 7.577738 6.604693 8.081907 8.793638 32 H 7.086013 7.162119 5.872081 7.478469 8.326644 33 H 9.295255 9.227266 8.291414 9.947740 10.780373 34 O 10.850834 10.650212 10.175865 11.637623 12.254851 35 C 11.821104 11.564778 11.297539 12.653829 13.161528 36 H 11.569736 11.234270 11.291454 12.590665 13.029605 37 H 12.132422 11.926323 11.506841 12.760593 13.202459 38 H 12.706488 12.439725 12.157163 13.583915 14.142682 39 H 10.153853 9.918847 9.761519 10.849992 11.165028 40 H 8.205134 8.057328 7.835541 8.672774 8.853370 41 H 6.246039 6.288599 5.647395 6.354898 6.558537 42 H 4.052507 4.156658 3.921824 4.339477 4.457484 21 22 23 24 25 21 H 0.000000 22 H 1.782368 0.000000 23 H 1.780512 1.796027 0.000000 24 H 5.831057 4.246578 5.605259 0.000000 25 H 6.138521 4.903842 6.233946 1.783143 0.000000 26 C 9.139077 7.625899 8.387370 4.052183 4.410745 27 C 10.070217 8.458204 9.233857 4.837281 5.479506 28 C 11.426645 9.837216 10.570408 6.171833 6.649654 29 C 11.911285 10.425134 11.106057 6.769072 6.910694 30 C 11.131145 9.758910 10.409612 6.227637 6.089083 31 C 9.751373 8.383320 9.065719 4.925077 4.806591 32 H 9.244632 8.009108 8.653449 4.800311 4.366386 33 H 11.720484 10.444298 11.045763 7.014511 6.653950 34 O 13.247945 11.779695 12.431087 8.109746 8.173638 35 C 14.169604 12.624125 13.294039 8.915253 9.168222 36 H 14.066086 12.503356 13.074804 8.987192 9.417461 37 H 14.185745 12.587909 13.384723 8.721039 9.019687 38 H 15.148668 13.632374 14.278701 9.918993 10.075309 39 H 12.173036 10.532252 11.272696 6.889275 7.513176 40 H 9.846508 8.160350 8.975558 4.652701 5.615914 41 H 7.532201 5.873247 6.780338 2.448172 3.604047 42 H 5.505618 3.932884 4.527786 2.538177 3.749326 26 27 28 29 30 26 C 0.000000 27 C 1.392273 0.000000 28 C 2.432253 1.398411 0.000000 29 C 2.807203 2.414507 1.398733 0.000000 30 C 2.423334 2.781205 2.425070 1.405321 0.000000 31 C 1.403568 2.406955 2.795544 2.419367 1.385895 32 H 2.153853 3.388865 3.880816 3.404213 2.146093 33 H 3.415504 3.866498 3.398132 2.146019 1.085507 34 O 4.167867 3.695972 2.447260 1.363829 2.342807 35 C 5.056156 4.231589 2.834775 2.389154 3.649668 36 H 5.117586 4.164663 2.826530 2.720905 4.027827 37 H 5.115194 4.163419 2.826282 2.719551 4.024772 38 H 6.030586 5.291359 3.901381 3.264348 4.355070 39 H 3.405688 2.149888 1.083797 2.167917 3.416077 40 H 2.150405 1.087666 2.147553 3.395425 3.868856 41 H 2.163047 2.623497 4.020217 4.823143 4.585377 42 H 3.985662 4.711793 6.059181 6.703742 6.211165 31 32 33 34 35 31 C 0.000000 32 H 1.085286 0.000000 33 H 2.160312 2.495350 0.000000 34 O 3.624246 4.488076 2.525476 0.000000 35 C 4.806608 5.760815 3.942608 1.418857 0.000000 36 H 5.047135 6.041530 4.449281 2.089171 1.098082 37 H 5.043968 6.036416 4.445119 2.089039 1.098025 38 H 5.625214 6.500916 4.406627 2.013287 1.091460 39 H 3.879198 4.964436 4.301992 2.743002 2.550211 40 H 3.395893 4.290836 4.954093 4.586091 4.884593 41 H 3.439728 3.785730 5.555177 6.177904 6.847198 42 H 4.921267 4.852890 7.027612 8.048337 8.822799 36 37 38 39 40 36 H 0.000000 37 H 1.789629 0.000000 38 H 1.785595 1.785627 0.000000 39 H 2.346059 2.346884 3.634182 0.000000 40 H 4.684295 4.683295 5.973264 2.458651 0.000000 41 H 6.755683 6.738885 7.894344 4.680226 2.364629 42 H 8.622342 8.869903 9.837577 6.750644 4.479403 41 42 41 H 0.000000 42 H 2.341638 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 -1.309612 0.216448 0.327447 2 8 0 0.076520 0.442435 0.084737 3 6 0 0.856360 -0.663466 0.546603 4 8 0 0.474048 -1.862520 -0.102975 5 6 0 -0.895375 -2.211565 0.111629 6 6 0 -1.767398 -1.061699 -0.380504 7 1 0 -1.603674 -0.940671 -1.463991 8 8 0 -3.137211 -1.305192 -0.109391 9 6 0 -3.983201 -0.266929 -0.635727 10 6 0 -3.617454 1.074996 0.033585 11 6 0 -2.132113 1.387991 -0.174851 12 8 0 -1.864697 2.600220 0.521707 13 1 0 -0.916929 2.783164 0.415146 14 1 0 -1.943774 1.520499 -1.252683 15 1 0 -3.781865 0.983781 1.118793 16 8 0 -4.434996 2.089704 -0.517210 17 1 0 -4.053049 2.930108 -0.211690 18 1 0 -3.822629 -0.182760 -1.720239 19 8 0 -5.303502 -0.653472 -0.495421 20 6 0 -5.825526 -0.699114 0.830277 21 1 0 -6.784224 -1.216758 0.753630 22 1 0 -5.168273 -1.259902 1.504415 23 1 0 -5.997904 0.308789 1.227583 24 1 0 -1.090136 -2.398692 1.179795 25 1 0 -1.077224 -3.133982 -0.444638 26 6 0 2.303345 -0.387847 0.251905 27 6 0 3.221324 -0.207814 1.283083 28 6 0 4.567546 0.062190 1.017877 29 6 0 5.000217 0.152970 -0.309153 30 6 0 4.080359 -0.028240 -1.356030 31 6 0 2.749572 -0.294817 -1.075585 32 1 0 2.041534 -0.438990 -1.885364 33 1 0 4.439543 0.044576 -2.377798 34 8 0 6.283714 0.410584 -0.691647 35 6 0 7.261866 0.598719 0.318788 36 1 0 7.023260 1.460385 0.956268 37 1 0 7.370239 -0.295261 0.947050 38 1 0 8.200691 0.787083 -0.205055 39 1 0 5.257411 0.195702 1.843030 40 1 0 2.891910 -0.278065 2.317282 41 1 0 0.683342 -0.772853 1.632533 42 1 0 -1.478727 0.098842 1.411458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8459087 0.1072649 0.1009336 ********************************************************************** 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 -- -19.18246 -19.16659 -19.16305 -19.16034 -19.16024 Alpha occ. eigenvalues -- -19.15437 -19.14617 -10.29458 -10.28693 -10.25216 Alpha occ. eigenvalues -- -10.24533 -10.24531 -10.24530 -10.24365 -10.24232 Alpha occ. eigenvalues -- -10.23991 -10.22416 -10.19788 -10.19265 -10.19197 Alpha occ. eigenvalues -- -10.19175 -10.18734 -1.08560 -1.07199 -1.06844 Alpha occ. eigenvalues -- -1.04082 -1.01912 -1.01386 -1.00952 -0.85794 Alpha occ. eigenvalues -- -0.80844 -0.77791 -0.76295 -0.74977 -0.72018 Alpha occ. eigenvalues -- -0.70628 -0.68132 -0.66306 -0.63263 -0.61946 Alpha occ. eigenvalues -- -0.60013 -0.59257 -0.57899 -0.54552 -0.53837 Alpha occ. eigenvalues -- -0.52828 -0.51382 -0.51270 -0.50736 -0.49118 Alpha occ. eigenvalues -- -0.48509 -0.47249 -0.47234 -0.46398 -0.45663 Alpha occ. eigenvalues -- -0.44931 -0.44576 -0.43664 -0.42896 -0.42576 Alpha occ. eigenvalues -- -0.41369 -0.41008 -0.40561 -0.39512 -0.38099 Alpha occ. eigenvalues -- -0.37964 -0.36560 -0.36151 -0.35127 -0.35090 Alpha occ. eigenvalues -- -0.34120 -0.33235 -0.32944 -0.32212 -0.31911 Alpha occ. eigenvalues -- -0.28839 -0.28430 -0.27849 -0.27385 -0.26588 Alpha occ. eigenvalues -- -0.25398 -0.25311 -0.22310 Alpha virt. eigenvalues -- -0.00340 0.00123 0.05809 0.07983 0.08837 Alpha virt. eigenvalues -- 0.09443 0.10344 0.10377 0.11121 0.11875 Alpha virt. eigenvalues -- 0.12547 0.12983 0.13272 0.13617 0.14842 Alpha virt. eigenvalues -- 0.15175 0.15783 0.16063 0.16332 0.16513 Alpha virt. eigenvalues -- 0.16948 0.17316 0.17534 0.17977 0.18541 Alpha virt. eigenvalues -- 0.19817 0.20123 0.20770 0.21253 0.21864 Alpha virt. eigenvalues -- 0.23239 0.24492 0.25048 0.25700 0.25892 Alpha virt. eigenvalues -- 0.27461 0.27838 0.29708 0.30227 0.31781 Alpha virt. eigenvalues -- 0.32391 0.34518 0.35367 0.36527 0.37014 Alpha virt. eigenvalues -- 0.47515 0.49912 0.50604 0.51838 0.52174 Alpha virt. eigenvalues -- 0.52361 0.52897 0.53393 0.53503 0.54497 Alpha virt. eigenvalues -- 0.55202 0.55457 0.56043 0.56684 0.57230 Alpha virt. eigenvalues -- 0.58126 0.58747 0.59531 0.59890 0.60084 Alpha virt. eigenvalues -- 0.60879 0.62072 0.62634 0.63023 0.64018 Alpha virt. eigenvalues -- 0.64606 0.65506 0.66292 0.67124 0.68383 Alpha virt. eigenvalues -- 0.69791 0.70338 0.72678 0.73533 0.73785 Alpha virt. eigenvalues -- 0.75268 0.77725 0.78034 0.78613 0.79924 Alpha virt. eigenvalues -- 0.80090 0.81328 0.82163 0.82623 0.83806 Alpha virt. eigenvalues -- 0.84155 0.84710 0.85029 0.85436 0.85794 Alpha virt. eigenvalues -- 0.86602 0.87321 0.87917 0.88829 0.89077 Alpha virt. eigenvalues -- 0.89428 0.91274 0.92168 0.92301 0.92913 Alpha virt. eigenvalues -- 0.93873 0.94361 0.95258 0.95924 0.96538 Alpha virt. eigenvalues -- 0.98719 0.99397 1.00358 1.01147 1.02278 Alpha virt. eigenvalues -- 1.03187 1.04125 1.05194 1.06417 1.08005 Alpha virt. eigenvalues -- 1.09926 1.11531 1.13648 1.14771 1.15928 Alpha virt. eigenvalues -- 1.17418 1.17630 1.18469 1.20494 1.21237 Alpha virt. eigenvalues -- 1.22374 1.22777 1.24573 1.25163 1.28715 Alpha virt. eigenvalues -- 1.28892 1.29423 1.30131 1.32722 1.34149 Alpha virt. eigenvalues -- 1.35919 1.36259 1.36997 1.40675 1.42224 Alpha virt. eigenvalues -- 1.43596 1.44246 1.45031 1.45789 1.47134 Alpha virt. eigenvalues -- 1.49939 1.50730 1.50812 1.51869 1.53609 Alpha virt. eigenvalues -- 1.55739 1.56242 1.59254 1.61736 1.63619 Alpha virt. eigenvalues -- 1.65730 1.67132 1.68298 1.69261 1.69779 Alpha virt. eigenvalues -- 1.70407 1.72932 1.73091 1.76717 1.77451 Alpha virt. eigenvalues -- 1.78069 1.79724 1.81015 1.83395 1.83665 Alpha virt. eigenvalues -- 1.83920 1.84190 1.86481 1.88141 1.89189 Alpha virt. eigenvalues -- 1.90044 1.91255 1.93740 1.93927 1.95072 Alpha virt. eigenvalues -- 1.95597 1.96058 1.97451 1.97825 1.98954 Alpha virt. eigenvalues -- 2.00671 2.01230 2.02354 2.03424 2.05498 Alpha virt. eigenvalues -- 2.06671 2.07366 2.07657 2.08108 2.08754 Alpha virt. eigenvalues -- 2.09018 2.09935 2.10907 2.11967 2.12993 Alpha virt. eigenvalues -- 2.13960 2.14264 2.14806 2.17345 2.19135 Alpha virt. eigenvalues -- 2.20931 2.21852 2.23237 2.24371 2.24955 Alpha virt. eigenvalues -- 2.25812 2.26874 2.27385 2.29932 2.31005 Alpha virt. eigenvalues -- 2.32146 2.35124 2.35687 2.37073 2.38312 Alpha virt. eigenvalues -- 2.40789 2.42634 2.43559 2.46230 2.49865 Alpha virt. eigenvalues -- 2.51670 2.52242 2.53358 2.53947 2.55309 Alpha virt. eigenvalues -- 2.56937 2.58325 2.61086 2.62740 2.63509 Alpha virt. eigenvalues -- 2.65183 2.66215 2.66876 2.69671 2.71800 Alpha virt. eigenvalues -- 2.73879 2.76781 2.77517 2.80619 2.81651 Alpha virt. eigenvalues -- 2.85094 2.85815 2.87806 2.87812 2.92166 Alpha virt. eigenvalues -- 2.96985 2.98514 2.98793 3.02146 3.03712 Alpha virt. eigenvalues -- 3.05552 3.09827 3.15652 3.20233 3.42859 Alpha virt. eigenvalues -- 3.77540 3.90243 3.94035 4.02084 4.04651 Alpha virt. eigenvalues -- 4.10717 4.13028 4.15616 4.19121 4.24254 Alpha virt. eigenvalues -- 4.24680 4.26452 4.30423 4.36013 4.37771 Alpha virt. eigenvalues -- 4.40235 4.46430 4.54100 4.60857 4.68834 Alpha virt. eigenvalues -- 4.71605 4.77476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110832 0.173437 -0.018411 -0.005336 -0.032452 0.268609 2 O 0.173437 8.401772 0.183657 -0.054900 -0.004483 -0.029649 3 C -0.018411 0.183657 4.775587 0.197660 -0.026595 -0.020272 4 O -0.005336 -0.054900 0.197660 8.297621 0.228290 -0.031652 5 C -0.032452 -0.004483 -0.026595 0.228290 4.916065 0.344482 6 C 0.268609 -0.029649 -0.020272 -0.031652 0.344482 5.001935 7 H -0.066681 0.004805 0.001056 0.003727 -0.047106 0.349408 8 O -0.036374 0.001387 0.000309 0.001061 -0.029695 0.186204 9 C -0.014225 0.000185 -0.000029 -0.000035 0.002641 -0.015292 10 C -0.025062 0.002277 -0.000047 0.000009 -0.000021 -0.007447 11 C 0.302286 -0.029351 0.002609 -0.000026 0.003819 -0.028006 12 O -0.036028 -0.001330 0.000024 -0.000001 -0.000063 0.003823 13 H -0.009338 0.011399 -0.000117 0.000013 -0.000003 0.000474 14 H -0.053055 -0.000885 -0.000136 -0.000032 -0.000156 -0.004611 15 H -0.004227 -0.000092 0.000007 0.000000 -0.000044 0.000607 16 O 0.004241 -0.000009 0.000000 -0.000000 0.000000 -0.000023 17 H 0.000754 -0.000005 0.000000 0.000000 0.000000 -0.000050 18 H -0.000742 0.000023 0.000002 0.000001 -0.000249 -0.007736 19 O -0.000029 0.000000 0.000000 0.000000 -0.000068 0.002398 20 C 0.000014 0.000000 -0.000000 0.000000 0.000001 0.000171 21 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000003 22 H 0.000006 -0.000000 0.000000 -0.000000 0.000018 -0.000580 23 H -0.000007 0.000000 0.000000 0.000000 -0.000001 0.000025 24 H -0.014023 -0.000919 -0.006387 -0.036067 0.347744 -0.048098 25 H 0.005031 -0.000328 0.004182 -0.030983 0.374118 -0.030702 26 C 0.005700 -0.038500 0.363918 -0.038010 0.005467 -0.000263 27 C -0.000035 0.000134 -0.037030 0.000650 -0.000083 -0.000003 28 C 0.000002 -0.000104 0.006767 -0.000098 0.000003 0.000000 29 C 0.000000 0.000008 0.000268 0.000006 -0.000000 -0.000000 30 C -0.000001 0.000171 0.005830 0.000260 -0.000001 0.000002 31 C -0.000178 0.001517 -0.045313 0.001221 -0.000105 -0.000030 32 H -0.000266 0.002798 -0.007285 0.005206 -0.000347 0.000050 33 H -0.000000 -0.000000 -0.000149 -0.000000 -0.000000 -0.000000 34 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000157 0.000000 -0.000000 0.000000 40 H -0.000016 0.000095 -0.010417 0.000073 -0.000015 -0.000001 41 H -0.012038 -0.057078 0.355751 -0.056598 -0.009201 -0.002033 42 H 0.337138 -0.043823 -0.006091 -0.001692 -0.009461 -0.056615 7 8 9 10 11 12 1 C -0.066681 -0.036374 -0.014225 -0.025062 0.302286 -0.036028 2 O 0.004805 0.001387 0.000185 0.002277 -0.029351 -0.001330 3 C 0.001056 0.000309 -0.000029 -0.000047 0.002609 0.000024 4 O 0.003727 0.001061 -0.000035 0.000009 -0.000026 -0.000001 5 C -0.047106 -0.029695 0.002641 -0.000021 0.003819 -0.000063 6 C 0.349408 0.186204 -0.015292 -0.007447 -0.028006 0.003823 7 H 0.649462 -0.038779 -0.006594 -0.001789 -0.010516 -0.000024 8 O -0.038779 8.363076 0.189222 -0.044668 -0.007768 -0.000036 9 C -0.006594 0.189222 4.654846 0.283450 -0.017857 0.001786 10 C -0.001789 -0.044668 0.283450 5.049754 0.311936 -0.040715 11 C -0.010516 -0.007768 -0.017857 0.311936 5.001140 0.216741 12 O -0.000024 -0.000036 0.001786 -0.040715 0.216741 8.299010 13 H 0.000007 -0.000000 -0.000187 0.006742 -0.024491 0.236960 14 H 0.006748 0.000095 -0.004260 -0.047344 0.350071 -0.042813 15 H 0.000243 0.002110 -0.045903 0.339240 -0.054290 0.000146 16 O 0.000024 0.001327 -0.035566 0.216439 -0.031118 -0.004290 17 H -0.000006 -0.000111 0.005811 -0.029405 -0.010140 0.018825 18 H 0.013307 -0.044150 0.369549 -0.067731 -0.009237 -0.000099 19 O -0.000018 -0.048974 0.305071 -0.036724 0.002784 -0.000009 20 C 0.000005 -0.005274 -0.035930 -0.010044 0.000062 -0.000003 21 H 0.000001 0.000006 0.004568 0.000077 -0.000005 -0.000000 22 H 0.000024 0.011729 -0.007777 -0.001790 0.000019 -0.000000 23 H 0.000001 -0.000449 -0.005526 0.003850 -0.000106 0.000009 24 H 0.007244 0.004611 -0.000090 -0.000016 -0.000032 -0.000000 25 H -0.007206 0.002600 -0.000130 0.000011 -0.000105 0.000000 26 C -0.000155 -0.000002 -0.000000 0.000000 -0.000196 -0.000001 27 C 0.000001 0.000000 0.000000 -0.000000 0.000001 -0.000000 28 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 31 C 0.000044 0.000000 0.000000 0.000000 -0.000015 0.000000 32 H 0.000347 0.000000 0.000000 0.000000 -0.000001 -0.000000 33 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 34 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000472 0.000054 0.000001 0.000033 0.000019 -0.000014 42 H 0.007766 0.004677 0.000149 -0.005568 -0.044482 0.000698 13 14 15 16 17 18 1 C -0.009338 -0.053055 -0.004227 0.004241 0.000754 -0.000742 2 O 0.011399 -0.000885 -0.000092 -0.000009 -0.000005 0.000023 3 C -0.000117 -0.000136 0.000007 0.000000 0.000000 0.000002 4 O 0.000013 -0.000032 0.000000 -0.000000 0.000000 0.000001 5 C -0.000003 -0.000156 -0.000044 0.000000 0.000000 -0.000249 6 C 0.000474 -0.004611 0.000607 -0.000023 -0.000050 -0.007736 7 H 0.000007 0.006748 0.000243 0.000024 -0.000006 0.013307 8 O -0.000000 0.000095 0.002110 0.001327 -0.000111 -0.044150 9 C -0.000187 -0.004260 -0.045903 -0.035566 0.005811 0.369549 10 C 0.006742 -0.047344 0.339240 0.216439 -0.029405 -0.067731 11 C -0.024491 0.350071 -0.054290 -0.031118 -0.010140 -0.009237 12 O 0.236960 -0.042813 0.000146 -0.004290 0.018825 -0.000099 13 H 0.370255 -0.002840 -0.000262 0.000007 -0.000745 0.000005 14 H -0.002840 0.644138 0.007862 0.001266 -0.000409 0.006149 15 H -0.000262 0.007862 0.655881 -0.041919 -0.001655 0.006637 16 O 0.000007 0.001266 -0.041919 8.282486 0.235513 0.004555 17 H -0.000745 -0.000409 -0.001655 0.235513 0.371652 -0.000440 18 H 0.000005 0.006149 0.006637 0.004555 -0.000440 0.633533 19 O 0.000001 -0.000060 -0.005619 0.002736 -0.000098 -0.044969 20 C 0.000000 0.000006 0.006289 -0.001597 -0.000037 0.006976 21 H 0.000000 0.000000 0.000004 -0.000017 -0.000000 -0.000137 22 H 0.000000 -0.000002 0.000547 0.000130 0.000003 0.000082 23 H -0.000000 -0.000010 -0.002278 0.003833 -0.000017 -0.000246 24 H 0.000001 0.000002 -0.000007 0.000000 0.000000 0.000026 25 H 0.000000 0.000007 0.000002 -0.000000 -0.000000 -0.000022 26 C 0.000017 -0.000014 -0.000000 -0.000000 0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 30 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000006 0.000007 -0.000000 -0.000000 -0.000000 -0.000000 32 H 0.000000 0.000015 0.000000 0.000000 -0.000000 0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 34 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 35 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000038 0.000021 -0.000007 -0.000000 -0.000000 -0.000001 42 H -0.000232 0.007591 0.007241 -0.000029 -0.000008 0.000243 19 20 21 22 23 24 1 C -0.000029 0.000014 0.000001 0.000006 -0.000007 -0.014023 2 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000919 3 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006387 4 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.036067 5 C -0.000068 0.000001 -0.000000 0.000018 -0.000001 0.347744 6 C 0.002398 0.000171 -0.000003 -0.000580 0.000025 -0.048098 7 H -0.000018 0.000005 0.000001 0.000024 0.000001 0.007244 8 O -0.048974 -0.005274 0.000006 0.011729 -0.000449 0.004611 9 C 0.305071 -0.035930 0.004568 -0.007777 -0.005526 -0.000090 10 C -0.036724 -0.010044 0.000077 -0.001790 0.003850 -0.000016 11 C 0.002784 0.000062 -0.000005 0.000019 -0.000106 -0.000032 12 O -0.000009 -0.000003 -0.000000 -0.000000 0.000009 -0.000000 13 H 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000001 14 H -0.000060 0.000006 0.000000 -0.000002 -0.000010 0.000002 15 H -0.005619 0.006289 0.000004 0.000547 -0.002278 -0.000007 16 O 0.002736 -0.001597 -0.000017 0.000130 0.003833 0.000000 17 H -0.000098 -0.000037 -0.000000 0.000003 -0.000017 0.000000 18 H -0.044969 0.006976 -0.000137 0.000082 -0.000246 0.000026 19 O 8.150165 0.242166 -0.033739 -0.034380 -0.037345 0.000001 20 C 0.242166 4.904944 0.386363 0.362512 0.363340 -0.000008 21 H -0.033739 0.386363 0.546544 -0.030902 -0.034933 0.000000 22 H -0.034380 0.362512 -0.030902 0.591498 -0.044260 0.000045 23 H -0.037345 0.363340 -0.034933 -0.044260 0.599837 0.000000 24 H 0.000001 -0.000008 0.000000 0.000045 0.000000 0.628196 25 H -0.000001 0.000001 -0.000000 -0.000001 0.000000 -0.038681 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000377 27 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000012 28 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 29 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 30 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 31 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000077 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000023 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000004 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.012888 42 H -0.000005 -0.000029 0.000001 0.000084 -0.000012 0.007441 25 26 27 28 29 30 1 C 0.005031 0.005700 -0.000035 0.000002 0.000000 -0.000001 2 O -0.000328 -0.038500 0.000134 -0.000104 0.000008 0.000171 3 C 0.004182 0.363918 -0.037030 0.006767 0.000268 0.005830 4 O -0.030983 -0.038010 0.000650 -0.000098 0.000006 0.000260 5 C 0.374118 0.005467 -0.000083 0.000003 -0.000000 -0.000001 6 C -0.030702 -0.000263 -0.000003 0.000000 -0.000000 0.000002 7 H -0.007206 -0.000155 0.000001 -0.000000 0.000000 0.000002 8 O 0.002600 -0.000002 0.000000 0.000000 -0.000000 0.000000 9 C -0.000130 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000011 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000105 -0.000196 0.000001 -0.000000 0.000000 0.000000 12 O 0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 0.000017 0.000001 -0.000000 -0.000000 -0.000000 14 H 0.000007 -0.000014 -0.000000 0.000000 0.000000 0.000000 15 H 0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 16 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.000022 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 O -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 20 C 0.000001 -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 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H -0.038681 -0.000377 -0.000012 0.000000 -0.000000 0.000001 25 H 0.555038 -0.000086 0.000003 -0.000000 0.000000 -0.000000 26 C -0.000086 4.720818 0.552442 -0.023096 -0.031500 -0.027508 27 C 0.000003 0.552442 4.984885 0.468605 -0.001577 -0.042917 28 C -0.000000 -0.023096 0.468605 5.119250 0.475241 -0.064117 29 C 0.000000 -0.031500 -0.001577 0.475241 4.502683 0.532859 30 C -0.000000 -0.027508 -0.042917 -0.064117 0.532859 5.004672 31 C -0.000029 0.500067 -0.045287 -0.043873 -0.017364 0.509038 32 H -0.000001 -0.045835 0.006191 0.000274 0.004228 -0.041815 33 H 0.000000 0.003795 0.000246 0.007346 -0.036816 0.345363 34 O -0.000000 0.000137 0.004041 -0.061920 0.282621 -0.054120 35 C 0.000000 -0.000007 0.000325 -0.006642 -0.043026 0.004238 36 H -0.000000 -0.000002 -0.000163 0.004807 -0.004530 0.000027 37 H 0.000000 -0.000002 -0.000167 0.004808 -0.004510 0.000035 38 H 0.000000 -0.000000 0.000002 0.000224 0.003211 -0.000112 39 H 0.000000 0.003349 -0.036648 0.352760 -0.045260 0.004386 40 H 0.000000 -0.038818 0.348647 -0.041125 0.002959 0.000510 41 H -0.000286 -0.054966 -0.007784 0.000192 -0.000032 -0.000064 42 H -0.000129 -0.000312 -0.000030 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C -0.000178 -0.000266 -0.000000 0.000000 -0.000000 -0.000000 2 O 0.001517 0.002798 -0.000000 -0.000000 -0.000000 0.000000 3 C -0.045313 -0.007285 -0.000149 0.000000 -0.000000 0.000000 4 O 0.001221 0.005206 -0.000000 -0.000000 -0.000000 -0.000000 5 C -0.000105 -0.000347 -0.000000 0.000000 -0.000000 0.000000 6 C -0.000030 0.000050 -0.000000 -0.000000 0.000000 0.000000 7 H 0.000044 0.000347 -0.000000 -0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000015 -0.000001 0.000000 -0.000000 -0.000000 0.000000 12 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000000 14 H 0.000007 0.000015 -0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 O -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 24 H 0.000077 0.000023 -0.000000 -0.000000 0.000000 0.000000 25 H -0.000029 -0.000001 0.000000 -0.000000 0.000000 -0.000000 26 C 0.500067 -0.045835 0.003795 0.000137 -0.000007 -0.000002 27 C -0.045287 0.006191 0.000246 0.004041 0.000325 -0.000163 28 C -0.043873 0.000274 0.007346 -0.061920 -0.006642 0.004807 29 C -0.017364 0.004228 -0.036816 0.282621 -0.043026 -0.004530 30 C 0.509038 -0.041815 0.345363 -0.054120 0.004238 0.000027 31 C 4.956054 0.357180 -0.039616 0.003077 -0.000125 0.000001 32 H 0.357180 0.580211 -0.005912 -0.000056 0.000003 -0.000000 33 H -0.039616 -0.005912 0.584545 0.000073 -0.000217 0.000029 34 O 0.003077 -0.000056 0.000073 8.194711 0.247805 -0.035308 35 C -0.000125 0.000003 -0.000217 0.247805 4.895197 0.362759 36 H 0.000001 -0.000000 0.000029 -0.035308 0.362759 0.598742 37 H -0.000001 -0.000000 0.000030 -0.035243 0.363014 -0.049251 38 H 0.000004 -0.000000 -0.000030 -0.033402 0.386587 -0.031690 39 H 0.000754 0.000016 -0.000162 -0.007819 0.006236 0.001788 40 H 0.006294 -0.000184 0.000017 -0.000050 -0.000007 0.000002 41 H 0.009176 0.000413 0.000002 -0.000000 0.000000 -0.000000 42 H 0.000077 0.000017 -0.000000 -0.000000 0.000000 -0.000000 37 38 39 40 41 42 1 C 0.000000 -0.000000 -0.000000 -0.000016 -0.012038 0.337138 2 O -0.000000 0.000000 0.000000 0.000095 -0.057078 -0.043823 3 C 0.000000 -0.000000 -0.000157 -0.010417 0.355751 -0.006091 4 O 0.000000 0.000000 0.000000 0.000073 -0.056598 -0.001692 5 C -0.000000 -0.000000 -0.000000 -0.000015 -0.009201 -0.009461 6 C -0.000000 0.000000 0.000000 -0.000001 -0.002033 -0.056615 7 H -0.000000 0.000000 0.000000 0.000000 0.000472 0.007766 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000054 0.004677 9 C 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000149 10 C 0.000000 -0.000000 -0.000000 0.000000 0.000033 -0.005568 11 C -0.000000 0.000000 0.000000 0.000000 0.000019 -0.044482 12 O -0.000000 0.000000 0.000000 -0.000000 -0.000014 0.000698 13 H 0.000000 0.000000 -0.000000 0.000000 0.000038 -0.000232 14 H -0.000000 0.000000 0.000000 -0.000000 0.000021 0.007591 15 H -0.000000 0.000000 0.000000 0.000000 -0.000007 0.007241 16 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000029 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000008 18 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000243 19 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000005 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000029 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000084 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000012 24 H -0.000000 0.000000 0.000000 0.000004 0.012888 0.007441 25 H 0.000000 0.000000 0.000000 0.000000 -0.000286 -0.000129 26 C -0.000002 -0.000000 0.003349 -0.038818 -0.054966 -0.000312 27 C -0.000167 0.000002 -0.036648 0.348647 -0.007784 -0.000030 28 C 0.004808 0.000224 0.352760 -0.041125 0.000192 0.000000 29 C -0.004510 0.003211 -0.045260 0.002959 -0.000032 -0.000000 30 C 0.000035 -0.000112 0.004386 0.000510 -0.000064 0.000000 31 C -0.000001 0.000004 0.000754 0.006294 0.009176 0.000077 32 H -0.000000 -0.000000 0.000016 -0.000184 0.000413 0.000017 33 H 0.000030 -0.000030 -0.000162 0.000017 0.000002 -0.000000 34 O -0.035243 -0.033402 -0.007819 -0.000050 -0.000000 -0.000000 35 C 0.363014 0.386587 0.006236 -0.000007 0.000000 0.000000 36 H -0.049251 -0.031690 0.001788 0.000002 -0.000000 -0.000000 37 H 0.597350 -0.031551 0.001811 0.000002 0.000000 0.000000 38 H -0.031551 0.535043 -0.000107 -0.000000 -0.000000 0.000000 39 H 0.001811 -0.000107 0.591589 -0.005335 -0.000003 0.000000 40 H 0.000002 -0.000000 -0.005335 0.598823 0.007962 0.000002 41 H 0.000000 -0.000000 -0.000003 0.007962 0.687781 0.014606 42 H 0.000000 0.000000 0.000000 0.000002 0.014606 0.655429 Mulliken charges: 1 1 C 0.120477 2 O -0.522209 3 C 0.280809 4 O -0.480366 5 C -0.062496 6 C 0.124880 7 H 0.134180 8 O -0.512189 9 C 0.372123 10 C 0.104552 11 C 0.076254 12 O -0.652595 13 H 0.412289 14 H 0.132648 15 H 0.129487 16 O -0.637988 17 H 0.410566 18 H 0.134670 19 O -0.463286 20 C -0.219930 21 H 0.162170 22 H 0.152995 23 H 0.154294 24 H 0.136413 25 H 0.167697 26 C 0.143941 27 C -0.194438 28 C -0.199304 29 C 0.380533 30 C -0.176739 31 C -0.152657 32 H 0.144730 33 H 0.141458 34 O -0.504548 35 C -0.216142 36 H 0.152789 37 H 0.153675 38 H 0.171823 39 H 0.132802 40 H 0.130577 41 H 0.110696 42 H 0.125357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.245834 2 O -0.522209 3 C 0.391505 4 O -0.480366 5 C 0.241614 6 C 0.259060 8 O -0.512189 9 C 0.506793 10 C 0.234039 11 C 0.208903 12 O -0.240307 16 O -0.227422 19 O -0.463286 20 C 0.249530 26 C 0.143941 27 C -0.063861 28 C -0.066502 29 C 0.380533 30 C -0.035281 31 C -0.007927 34 O -0.504548 35 C 0.262145 Electronic spatial extent (au): = 10337.1937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3132 Y= 0.6700 Z= 2.6985 Tot= 4.3253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.8939 YY= -129.7159 ZZ= -122.6894 XY= 5.4680 XZ= -0.1767 YZ= -0.9145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8725 YY= -4.9495 ZZ= 2.0770 XY= 5.4680 XZ= -0.1767 YZ= -0.9145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 190.4597 YYY= 24.6809 ZZZ= -5.8240 XYY= -17.2450 XXY= 15.0773 XXZ= 105.9685 XZZ= -3.8618 YZZ= -2.7419 YYZ= -0.9519 XYZ= 4.9907 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10197.9462 YYYY= -1085.2865 ZZZZ= -531.4850 XXXY= 246.9569 XXXZ= -3.2572 YYYX= -31.6814 YYYZ= -0.7366 ZZZX= 1.1034 ZZZY= 2.0977 XXYY= -2157.2413 XXZZ= -1977.3218 YYZZ= -297.0831 XXYZ= 20.4274 YYXZ= -2.6394 ZZXY= 5.6704 N-N= 1.895506053381D+03 E-N=-6.384118542099D+03 KE= 1.100362254539D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C15H20O7\ZDANOVSKAIA\22-Aug -2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H20O7 anomer \\0,1\C,-0.02788391,-0.0421844276,-0.0085274933\O,-0.0294653227,-0.136 7028263,1.4135846805\C,1.3068006961,-0.1162313133,1.9219769172\O,1.974 9121205,1.0757526518,1.5496255853\C,2.0744608207,1.2512983927,0.134535 0078\C,0.6664041083,1.2489816902,-0.4504292424\H,0.1143502253,2.105823 7355,-0.030363576\O,0.6994045634,1.324999727,-1.8654594181\C,-0.621309 6012,1.4021719484,-2.4315659284\C,-1.4082894632,0.12687928,-2.06169419 12\C,-1.4484720083,-0.0531134761,-0.5406297956\O,-2.1321866583,-1.2758 334912,-0.2882515342\H,-2.131485617,-1.4055237396,0.674176269\H,-2.002 5974865,0.7898396043,-0.0966380052\H,-0.8815028593,-0.7456630391,-2.47 90576656\O,-2.7132367041,0.2325073866,-2.5977325418\H,-3.223336001,-0. 4894098327,-2.1925924796\H,-1.1425079008,2.2780377447,-2.0189569081\O, -0.5115781136,1.653088896,-3.7870349402\C,0.0046793388,0.6010734432,-4 .5987051238\H,0.2105548646,1.051566506,-5.5721546014\H,0.9354736564,0. 1934961382,-4.1883036206\H,-0.7310254421,-0.2022360265,-4.7285731854\H ,2.6702972231,0.4438366389,-0.3203401007\H,2.5877523779,2.2013522015,- 0.0306418819\C,1.2522564823,-0.1981707284,3.4209395582\C,1.7558865723, -1.3073211258,4.0951544156\C,1.6973487916,-1.3978375608,5.4894042109\C ,1.1217918163,-0.353683854,6.2207936424\C,0.6117780123,0.7698900272,5. 5481902815\C,0.6775020788,0.8433829446,4.1658064945\H,0.2872349644,1.7 13916381,3.6484000984\H,0.1717729575,1.5687663146,6.1368480234\O,1.008 0532318,-0.3278248591,7.5796260313\C,1.508550969,-1.4314216577,8.31768 56557\H,0.992351109,-2.3631217103,8.0507474662\H,2.5882988553,-1.56168 10314,8.1665732371\H,1.3166772396,-1.2011589718,9.3671843905\H,2.09975 18051,-2.2739929439,5.9844189495\H,2.2057060252,-2.1224054184,3.532734 009\H,1.8478058217,-0.9794599328,1.4938482886\H,0.52025542,-0.90035929 87,-0.4334870744\\Version=ES64L-G16RevC.01\State=1-A\HF=-1110.1345884\ RMSD=4.220e-09\RMSF=2.148e-06\Dipole=0.5288809,-1.2302421,1.0500576\Qu adrupole=-3.4068166,0.3079302,3.0988864,-2.4541089,-2.8221401,-1.61569 31\PG=C01 [X(C15H20O7)]\\@ The archive entry for this job was punched. WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 3 hours 16 minutes 10.8 seconds. Elapsed time: 0 days 0 hours 16 minutes 25.2 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 22:45:11 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-13362/513758/Gau-18774.chk" --------------- C15H20O7 anomer --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.02788391,-0.0421844276,-0.0085274933 O,0,-0.0294653227,-0.1367028263,1.4135846805 C,0,1.3068006961,-0.1162313133,1.9219769172 O,0,1.9749121205,1.0757526518,1.5496255853 C,0,2.0744608207,1.2512983927,0.1345350078 C,0,0.6664041083,1.2489816902,-0.4504292424 H,0,0.1143502253,2.1058237355,-0.030363576 O,0,0.6994045634,1.324999727,-1.8654594181 C,0,-0.6213096012,1.4021719484,-2.4315659284 C,0,-1.4082894632,0.12687928,-2.0616941912 C,0,-1.4484720083,-0.0531134761,-0.5406297956 O,0,-2.1321866583,-1.2758334912,-0.2882515342 H,0,-2.131485617,-1.4055237396,0.674176269 H,0,-2.0025974865,0.7898396043,-0.0966380052 H,0,-0.8815028593,-0.7456630391,-2.4790576656 O,0,-2.7132367041,0.2325073866,-2.5977325418 H,0,-3.223336001,-0.4894098327,-2.1925924796 H,0,-1.1425079008,2.2780377447,-2.0189569081 O,0,-0.5115781136,1.653088896,-3.7870349402 C,0,0.0046793388,0.6010734432,-4.5987051238 H,0,0.2105548646,1.051566506,-5.5721546014 H,0,0.9354736564,0.1934961382,-4.1883036206 H,0,-0.7310254421,-0.2022360265,-4.7285731854 H,0,2.6702972231,0.4438366389,-0.3203401007 H,0,2.5877523779,2.2013522015,-0.0306418819 C,0,1.2522564823,-0.1981707284,3.4209395582 C,0,1.7558865723,-1.3073211258,4.0951544156 C,0,1.6973487916,-1.3978375608,5.4894042109 C,0,1.1217918163,-0.353683854,6.2207936424 C,0,0.6117780123,0.7698900272,5.5481902815 C,0,0.6775020788,0.8433829446,4.1658064945 H,0,0.2872349644,1.713916381,3.6484000984 H,0,0.1717729575,1.5687663146,6.1368480234 O,0,1.0080532318,-0.3278248591,7.5796260313 C,0,1.508550969,-1.4314216577,8.3176856557 H,0,0.992351109,-2.3631217103,8.0507474662 H,0,2.5882988553,-1.5616810314,8.1665732371 H,0,1.3166772396,-1.2011589718,9.3671843905 H,0,2.0997518051,-2.2739929439,5.9844189495 H,0,2.2057060252,-2.1224054184,3.532734009 H,0,1.8478058217,-0.9794599328,1.4938482886 H,0,0.52025542,-0.9003592987,-0.4334870744 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4253 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5312 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.517 calculate D2E/DX2 analytically ! ! R4 R(1,42) 1.1034 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4299 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4163 calculate D2E/DX2 analytically ! ! R7 R(3,26) 1.5022 calculate D2E/DX2 analytically ! ! R8 R(3,41) 1.1051 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4294 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5247 calculate D2E/DX2 analytically ! ! R11 R(5,24) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(5,25) 1.0924 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.1025 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.4175 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.439 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.5435 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.3829 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.5322 calculate D2E/DX2 analytically ! ! R20 R(10,15) 1.1014 calculate D2E/DX2 analytically ! ! R21 R(10,16) 1.4147 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.4234 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.1022 calculate D2E/DX2 analytically ! ! R24 R(12,13) 0.9711 calculate D2E/DX2 analytically ! ! R25 R(16,17) 0.9724 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.4255 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.0922 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.0959 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.097 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.3923 calculate D2E/DX2 analytically ! ! R31 R(26,31) 1.4036 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.3984 calculate D2E/DX2 analytically ! ! R33 R(27,40) 1.0877 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.3987 calculate D2E/DX2 analytically ! ! R35 R(28,39) 1.0838 calculate D2E/DX2 analytically ! ! R36 R(29,30) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(29,34) 1.3638 calculate D2E/DX2 analytically ! ! R38 R(30,31) 1.3859 calculate D2E/DX2 analytically ! ! R39 R(30,33) 1.0855 calculate D2E/DX2 analytically ! ! R40 R(31,32) 1.0853 calculate D2E/DX2 analytically ! ! R41 R(34,35) 1.4189 calculate D2E/DX2 analytically ! ! R42 R(35,36) 1.0981 calculate D2E/DX2 analytically ! ! R43 R(35,37) 1.098 calculate D2E/DX2 analytically ! ! R44 R(35,38) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.1451 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.3936 calculate D2E/DX2 analytically ! ! A3 A(2,1,42) 109.4667 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 109.2363 calculate D2E/DX2 analytically ! ! A5 A(6,1,42) 108.6291 calculate D2E/DX2 analytically ! ! A6 A(11,1,42) 108.9354 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6578 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.0653 calculate D2E/DX2 analytically ! ! A9 A(2,3,26) 108.6676 calculate D2E/DX2 analytically ! ! A10 A(2,3,41) 107.9745 calculate D2E/DX2 analytically ! ! A11 A(4,3,26) 108.9886 calculate D2E/DX2 analytically ! ! A12 A(4,3,41) 108.944 calculate D2E/DX2 analytically ! ! A13 A(26,3,41) 111.2084 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 113.3589 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 108.3793 calculate D2E/DX2 analytically ! ! A16 A(4,5,24) 110.8779 calculate D2E/DX2 analytically ! ! A17 A(4,5,25) 106.8113 calculate D2E/DX2 analytically ! ! A18 A(6,5,24) 109.8711 calculate D2E/DX2 analytically ! ! A19 A(6,5,25) 112.1621 calculate D2E/DX2 analytically ! ! A20 A(24,5,25) 108.7136 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 108.0171 calculate D2E/DX2 analytically ! ! A22 A(1,6,7) 108.5643 calculate D2E/DX2 analytically ! ! A23 A(1,6,8) 110.1144 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 108.365 calculate D2E/DX2 analytically ! ! A25 A(5,6,8) 111.187 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 110.5089 calculate D2E/DX2 analytically ! ! A27 A(6,8,9) 111.9773 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 109.2303 calculate D2E/DX2 analytically ! ! A29 A(8,9,18) 109.2771 calculate D2E/DX2 analytically ! ! A30 A(8,9,19) 108.815 calculate D2E/DX2 analytically ! ! A31 A(10,9,18) 109.0586 calculate D2E/DX2 analytically ! ! A32 A(10,9,19) 115.1666 calculate D2E/DX2 analytically ! ! A33 A(18,9,19) 105.1232 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 110.3841 calculate D2E/DX2 analytically ! ! A35 A(9,10,15) 108.6558 calculate D2E/DX2 analytically ! ! A36 A(9,10,16) 108.5308 calculate D2E/DX2 analytically ! ! A37 A(11,10,15) 107.1977 calculate D2E/DX2 analytically ! ! A38 A(11,10,16) 111.1451 calculate D2E/DX2 analytically ! ! A39 A(15,10,16) 110.9012 calculate D2E/DX2 analytically ! ! A40 A(1,11,10) 108.8325 calculate D2E/DX2 analytically ! ! A41 A(1,11,12) 113.1906 calculate D2E/DX2 analytically ! ! A42 A(1,11,14) 108.9049 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 106.829 calculate D2E/DX2 analytically ! ! A44 A(10,11,14) 108.8595 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 110.1242 calculate D2E/DX2 analytically ! ! A46 A(11,12,13) 106.8627 calculate D2E/DX2 analytically ! ! A47 A(10,16,17) 105.6994 calculate D2E/DX2 analytically ! ! A48 A(9,19,20) 116.9327 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 105.7446 calculate D2E/DX2 analytically ! ! A50 A(19,20,22) 111.6444 calculate D2E/DX2 analytically ! ! A51 A(19,20,23) 111.4039 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 109.0916 calculate D2E/DX2 analytically ! ! A53 A(21,20,23) 108.8404 calculate D2E/DX2 analytically ! ! A54 A(22,20,23) 109.975 calculate D2E/DX2 analytically ! ! A55 A(3,26,27) 120.8995 calculate D2E/DX2 analytically ! ! A56 A(3,26,31) 120.2614 calculate D2E/DX2 analytically ! ! A57 A(27,26,31) 118.8363 calculate D2E/DX2 analytically ! ! A58 A(26,27,28) 121.2811 calculate D2E/DX2 analytically ! ! A59 A(26,27,40) 119.7486 calculate D2E/DX2 analytically ! ! A60 A(28,27,40) 118.9703 calculate D2E/DX2 analytically ! ! A61 A(27,28,29) 119.3566 calculate D2E/DX2 analytically ! ! A62 A(27,28,39) 119.4831 calculate D2E/DX2 analytically ! ! A63 A(29,28,39) 121.1602 calculate D2E/DX2 analytically ! ! A64 A(28,29,30) 119.7296 calculate D2E/DX2 analytically ! ! A65 A(28,29,34) 124.7118 calculate D2E/DX2 analytically ! ! A66 A(30,29,34) 115.5585 calculate D2E/DX2 analytically ! ! A67 A(29,30,31) 120.1712 calculate D2E/DX2 analytically ! ! A68 A(29,30,33) 118.4219 calculate D2E/DX2 analytically ! ! A69 A(31,30,33) 121.4068 calculate D2E/DX2 analytically ! ! A70 A(26,31,30) 120.6251 calculate D2E/DX2 analytically ! ! A71 A(26,31,32) 119.3066 calculate D2E/DX2 analytically ! ! A72 A(30,31,32) 120.0676 calculate D2E/DX2 analytically ! ! A73 A(29,34,35) 118.3013 calculate D2E/DX2 analytically ! ! A74 A(34,35,36) 111.5724 calculate D2E/DX2 analytically ! ! A75 A(34,35,37) 111.5652 calculate D2E/DX2 analytically ! ! A76 A(34,35,38) 105.907 calculate D2E/DX2 analytically ! ! A77 A(36,35,37) 109.1569 calculate D2E/DX2 analytically ! ! A78 A(36,35,38) 109.2755 calculate D2E/DX2 analytically ! ! A79 A(37,35,38) 109.2826 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.8266 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) -179.5424 calculate D2E/DX2 analytically ! ! D3 D(42,1,2,3) 60.5502 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) 56.8503 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -60.4553 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 178.4412 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) 178.2584 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,7) 60.9529 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,8) -60.1507 calculate D2E/DX2 analytically ! ! D10 D(42,1,6,5) -63.0349 calculate D2E/DX2 analytically ! ! D11 D(42,1,6,7) 179.6596 calculate D2E/DX2 analytically ! ! D12 D(42,1,6,8) 58.556 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,10) 176.9392 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -64.4476 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,14) 58.3968 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,10) 55.6818 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 174.295 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,14) -62.8606 calculate D2E/DX2 analytically ! ! D19 D(42,1,11,10) -62.8338 calculate D2E/DX2 analytically ! ! D20 D(42,1,11,12) 55.7793 calculate D2E/DX2 analytically ! ! D21 D(42,1,11,14) 178.6238 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 59.3246 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,26) 179.2039 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,41) -60.0623 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -60.0527 calculate D2E/DX2 analytically ! ! D26 D(26,3,4,5) -179.7408 calculate D2E/DX2 analytically ! ! D27 D(41,3,4,5) 58.7525 calculate D2E/DX2 analytically ! ! D28 D(2,3,26,27) 114.2944 calculate D2E/DX2 analytically ! ! D29 D(2,3,26,31) -65.0887 calculate D2E/DX2 analytically ! ! D30 D(4,3,26,27) -124.5423 calculate D2E/DX2 analytically ! ! D31 D(4,3,26,31) 56.0746 calculate D2E/DX2 analytically ! ! D32 D(41,3,26,27) -4.4233 calculate D2E/DX2 analytically ! ! D33 D(41,3,26,31) 176.1936 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 58.0467 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,24) -62.622 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,25) 179.0867 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -54.9415 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 62.4926 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,8) -175.8664 calculate D2E/DX2 analytically ! ! D40 D(24,5,6,1) 66.3501 calculate D2E/DX2 analytically ! ! D41 D(24,5,6,7) -176.2159 calculate D2E/DX2 analytically ! ! D42 D(24,5,6,8) -54.5748 calculate D2E/DX2 analytically ! ! D43 D(25,5,6,1) -172.6137 calculate D2E/DX2 analytically ! ! D44 D(25,5,6,7) -55.1796 calculate D2E/DX2 analytically ! ! D45 D(25,5,6,8) 66.4614 calculate D2E/DX2 analytically ! ! D46 D(1,6,8,9) 63.6786 calculate D2E/DX2 analytically ! ! D47 D(5,6,8,9) -176.6367 calculate D2E/DX2 analytically ! ! D48 D(7,6,8,9) -56.2543 calculate D2E/DX2 analytically ! ! D49 D(6,8,9,10) -61.4358 calculate D2E/DX2 analytically ! ! D50 D(6,8,9,18) 57.798 calculate D2E/DX2 analytically ! ! D51 D(6,8,9,19) 172.0758 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,11) 56.5784 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,15) -60.7035 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,16) 178.6125 calculate D2E/DX2 analytically ! ! D55 D(18,9,10,11) -62.7908 calculate D2E/DX2 analytically ! ! D56 D(18,9,10,15) 179.9273 calculate D2E/DX2 analytically ! ! D57 D(18,9,10,16) 59.2433 calculate D2E/DX2 analytically ! ! D58 D(19,9,10,11) 179.3503 calculate D2E/DX2 analytically ! ! D59 D(19,9,10,15) 62.0683 calculate D2E/DX2 analytically ! ! D60 D(19,9,10,16) -58.6156 calculate D2E/DX2 analytically ! ! D61 D(8,9,19,20) 69.6082 calculate D2E/DX2 analytically ! ! D62 D(10,9,19,20) -53.3851 calculate D2E/DX2 analytically ! ! D63 D(18,9,19,20) -173.4318 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,1) -54.7703 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,12) -177.3071 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,14) 63.8007 calculate D2E/DX2 analytically ! ! D67 D(15,10,11,1) 63.409 calculate D2E/DX2 analytically ! ! D68 D(15,10,11,12) -59.1279 calculate D2E/DX2 analytically ! ! D69 D(15,10,11,14) -178.02 calculate D2E/DX2 analytically ! ! D70 D(16,10,11,1) -175.2504 calculate D2E/DX2 analytically ! ! D71 D(16,10,11,12) 62.2127 calculate D2E/DX2 analytically ! ! D72 D(16,10,11,14) -56.6794 calculate D2E/DX2 analytically ! ! D73 D(9,10,16,17) -168.5814 calculate D2E/DX2 analytically ! ! D74 D(11,10,16,17) -47.0126 calculate D2E/DX2 analytically ! ! D75 D(15,10,16,17) 72.1342 calculate D2E/DX2 analytically ! ! D76 D(1,11,12,13) 58.3524 calculate D2E/DX2 analytically ! ! D77 D(10,11,12,13) 178.1192 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,13) -63.8138 calculate D2E/DX2 analytically ! ! D79 D(9,19,20,21) -168.3793 calculate D2E/DX2 analytically ! ! D80 D(9,19,20,22) -49.8582 calculate D2E/DX2 analytically ! ! D81 D(9,19,20,23) 73.529 calculate D2E/DX2 analytically ! ! D82 D(3,26,27,28) -179.3624 calculate D2E/DX2 analytically ! ! D83 D(3,26,27,40) 0.6922 calculate D2E/DX2 analytically ! ! D84 D(31,26,27,28) 0.0293 calculate D2E/DX2 analytically ! ! D85 D(31,26,27,40) -179.916 calculate D2E/DX2 analytically ! ! D86 D(3,26,31,30) 179.3849 calculate D2E/DX2 analytically ! ! D87 D(3,26,31,32) -0.9223 calculate D2E/DX2 analytically ! ! D88 D(27,26,31,30) -0.0109 calculate D2E/DX2 analytically ! ! D89 D(27,26,31,32) 179.682 calculate D2E/DX2 analytically ! ! D90 D(26,27,28,29) -0.0083 calculate D2E/DX2 analytically ! ! D91 D(26,27,28,39) -179.9039 calculate D2E/DX2 analytically ! ! D92 D(40,27,28,29) 179.9375 calculate D2E/DX2 analytically ! ! D93 D(40,27,28,39) 0.0419 calculate D2E/DX2 analytically ! ! D94 D(27,28,29,30) -0.0311 calculate D2E/DX2 analytically ! ! D95 D(27,28,29,34) -179.9886 calculate D2E/DX2 analytically ! ! D96 D(39,28,29,30) 179.8627 calculate D2E/DX2 analytically ! ! D97 D(39,28,29,34) -0.0949 calculate D2E/DX2 analytically ! ! D98 D(28,29,30,31) 0.0494 calculate D2E/DX2 analytically ! ! D99 D(28,29,30,33) -179.8645 calculate D2E/DX2 analytically ! ! D100 D(34,29,30,31) -179.9893 calculate D2E/DX2 analytically ! ! D101 D(34,29,30,33) 0.0968 calculate D2E/DX2 analytically ! ! D102 D(28,29,34,35) 0.1761 calculate D2E/DX2 analytically ! ! D103 D(30,29,34,35) -179.783 calculate D2E/DX2 analytically ! ! D104 D(29,30,31,26) -0.0283 calculate D2E/DX2 analytically ! ! D105 D(29,30,31,32) -179.7188 calculate D2E/DX2 analytically ! ! D106 D(33,30,31,26) 179.883 calculate D2E/DX2 analytically ! ! D107 D(33,30,31,32) 0.1925 calculate D2E/DX2 analytically ! ! D108 D(29,34,35,36) -61.2839 calculate D2E/DX2 analytically ! ! D109 D(29,34,35,37) 61.1072 calculate D2E/DX2 analytically ! ! D110 D(29,34,35,38) 179.914 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 -0.027884 -0.042184 -0.008527 2 8 0 -0.029465 -0.136703 1.413585 3 6 0 1.306801 -0.116231 1.921977 4 8 0 1.974912 1.075753 1.549626 5 6 0 2.074461 1.251298 0.134535 6 6 0 0.666404 1.248982 -0.450429 7 1 0 0.114350 2.105824 -0.030364 8 8 0 0.699405 1.325000 -1.865459 9 6 0 -0.621310 1.402172 -2.431566 10 6 0 -1.408289 0.126879 -2.061694 11 6 0 -1.448472 -0.053113 -0.540630 12 8 0 -2.132187 -1.275833 -0.288252 13 1 0 -2.131486 -1.405524 0.674176 14 1 0 -2.002597 0.789840 -0.096638 15 1 0 -0.881503 -0.745663 -2.479058 16 8 0 -2.713237 0.232507 -2.597733 17 1 0 -3.223336 -0.489410 -2.192592 18 1 0 -1.142508 2.278038 -2.018957 19 8 0 -0.511578 1.653089 -3.787035 20 6 0 0.004679 0.601073 -4.598705 21 1 0 0.210555 1.051567 -5.572155 22 1 0 0.935474 0.193496 -4.188304 23 1 0 -0.731025 -0.202236 -4.728573 24 1 0 2.670297 0.443837 -0.320340 25 1 0 2.587752 2.201352 -0.030642 26 6 0 1.252256 -0.198171 3.420940 27 6 0 1.755887 -1.307321 4.095154 28 6 0 1.697349 -1.397838 5.489404 29 6 0 1.121792 -0.353684 6.220794 30 6 0 0.611778 0.769890 5.548190 31 6 0 0.677502 0.843383 4.165806 32 1 0 0.287235 1.713916 3.648400 33 1 0 0.171773 1.568766 6.136848 34 8 0 1.008053 -0.327825 7.579626 35 6 0 1.508551 -1.431422 8.317686 36 1 0 0.992351 -2.363122 8.050747 37 1 0 2.588299 -1.561681 8.166573 38 1 0 1.316677 -1.201159 9.367184 39 1 0 2.099752 -2.273993 5.984419 40 1 0 2.205706 -2.122405 3.532734 41 1 0 1.847806 -0.979460 1.493848 42 1 0 0.520255 -0.900359 -0.433487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425251 0.000000 3 C 2.348130 1.429856 0.000000 4 O 2.772871 2.346505 1.416278 0.000000 5 C 2.472533 2.826486 2.377896 1.429408 0.000000 6 C 1.531151 2.424645 2.811090 2.396335 1.524734 7 H 2.152823 2.671066 3.189216 2.649359 2.144630 8 O 2.417920 3.663326 4.097652 3.654018 2.428207 9 C 2.882609 4.183730 4.997649 4.764116 3.724891 10 C 2.479838 3.748092 4.827054 5.038655 4.268172 11 C 1.517011 2.416510 3.695936 4.166901 3.816857 12 O 2.455245 2.935184 4.249285 5.077008 4.925548 13 H 2.598061 2.564200 3.878285 4.877053 5.003989 14 H 2.144649 2.651887 3.980940 4.314222 4.109597 15 H 2.706856 4.031063 4.955195 5.263739 4.422267 16 O 3.740395 4.840414 6.058885 6.315883 5.605825 17 H 3.896289 4.830085 6.131157 6.593612 6.042536 18 H 3.266136 4.341909 5.221360 4.888617 4.005073 19 O 4.169536 5.521072 6.247384 5.915733 4.714631 20 C 4.635145 6.057484 6.688000 6.473724 5.206760 21 H 5.675129 7.090144 7.663388 7.337118 6.006692 22 H 4.295827 5.693970 6.129384 5.897681 4.593819 23 H 4.774815 6.182442 6.956288 6.954936 5.799426 24 H 2.759280 3.260711 2.683428 2.092761 1.101783 25 H 3.446085 3.795013 3.290099 2.034648 1.092407 26 C 3.663923 2.382449 1.502191 2.376327 3.684757 27 C 4.650012 3.427630 2.518546 3.493813 4.725942 28 C 5.919584 4.602679 3.810719 4.660209 5.986214 29 C 6.342178 4.947902 4.309343 4.958923 6.366011 30 C 5.652057 4.281129 3.797063 4.235588 5.628398 31 C 4.325143 3.005844 2.520247 2.929449 4.285912 32 H 4.068945 2.918817 2.714681 2.767736 3.969312 33 H 6.356152 5.025767 4.678958 4.953482 6.304662 34 O 7.663865 6.255641 5.669481 6.266239 7.685066 35 C 8.580002 7.190855 6.532650 7.232569 8.630249 36 H 8.448641 7.074813 6.535229 7.419964 8.769345 37 H 8.716969 7.381470 6.536555 7.149566 8.525874 38 H 9.542276 8.136640 7.523847 8.168955 9.582828 39 H 6.739674 5.476687 4.667777 5.559116 6.830041 40 H 4.675123 3.664669 2.725308 3.770172 4.790288 41 H 2.579502 2.059327 1.105054 2.059895 2.622096 42 H 1.103409 2.072930 2.604174 3.154961 2.714375 6 7 8 9 10 6 C 0.000000 7 H 1.102450 0.000000 8 O 1.417455 2.078353 0.000000 9 C 2.367821 2.608082 1.438999 0.000000 10 C 2.856509 3.218844 2.432360 1.543539 0.000000 11 C 2.485214 2.713631 2.875368 2.525409 1.532204 12 O 3.772679 4.068051 4.155698 3.748101 2.374180 13 H 4.017378 4.227259 4.681821 4.450778 3.218114 14 H 2.731218 2.493526 3.273521 2.781150 2.157351 15 H 3.238820 3.888290 2.676456 2.164059 1.101375 16 O 4.131114 4.253933 3.657306 2.402475 1.414702 17 H 4.602957 4.748749 4.334396 3.225792 1.921286 18 H 2.606031 2.358782 2.079539 1.099561 2.167937 19 O 3.561444 3.835275 2.294902 1.382858 2.471883 20 C 4.250395 4.811034 2.911588 2.393765 2.942408 21 H 5.145760 5.642000 3.748777 3.267755 3.974800 22 H 3.893347 4.649700 2.594539 2.640189 3.165459 23 H 4.728780 5.302355 3.546266 2.803998 2.771145 24 H 2.163509 3.062540 2.654856 4.026209 4.446082 25 H 2.185134 2.475246 2.774961 4.086711 4.939328 26 C 4.174323 4.302873 5.529169 6.350053 6.102740 27 C 5.327662 5.600366 6.601075 7.455903 7.069351 28 C 6.584081 6.726765 7.905932 8.715389 8.305952 29 C 6.876128 6.792723 8.269455 8.999153 8.673630 30 C 6.017969 5.757814 7.434919 8.099185 7.899650 31 C 4.634033 4.418002 6.050504 6.747183 6.606487 32 H 4.142504 3.703618 5.542904 6.155374 6.164306 33 H 6.613558 6.190818 8.023387 8.606652 8.473000 34 O 8.190533 8.039483 9.593578 10.289396 9.949901 35 C 9.207259 9.173103 10.580596 11.318656 10.893474 36 H 9.242485 9.276137 10.583913 11.254343 10.687594 37 H 9.265324 9.314547 10.608606 11.463270 11.110419 38 H 10.139605 10.034721 11.529735 12.236978 11.824060 39 H 7.474832 7.700794 8.748389 9.578474 9.100026 40 H 5.440707 5.911629 6.579821 7.482482 7.029785 41 H 3.184631 3.853189 4.232530 5.213212 4.946516 42 H 2.154371 3.060131 2.652331 3.255325 2.724989 11 12 13 14 15 11 C 0.000000 12 O 1.423448 0.000000 13 H 1.941977 0.971127 0.000000 14 H 1.102159 2.078585 2.330319 0.000000 15 H 2.135083 2.577775 3.455540 3.048040 0.000000 16 O 2.431642 2.818938 3.704992 2.659154 2.079940 17 H 2.463631 2.331434 3.201525 2.742208 2.373165 18 H 2.777288 4.074899 4.669012 2.578720 3.069623 19 O 3.785240 4.842153 5.646381 4.072759 2.757111 20 C 4.359769 5.164202 6.032654 4.932890 2.663067 21 H 5.411925 6.230960 7.109085 5.911669 3.740304 22 H 4.364578 5.174928 5.967145 5.072437 2.665510 23 H 4.251569 4.778318 5.709544 4.904685 2.319111 24 H 4.154485 5.101191 5.240832 4.691024 4.323223 25 H 4.651216 5.868135 5.981432 4.802919 5.168691 26 C 4.796771 5.135554 4.522402 4.893219 6.297829 27 C 5.773339 5.859382 5.179228 6.007946 7.105740 28 C 6.932949 6.932643 6.151947 7.048362 8.400726 29 C 7.239713 7.335285 6.515761 7.139986 8.936121 30 C 6.480409 6.765972 6.001161 6.220888 8.304426 31 C 5.241566 5.676624 5.013928 5.035299 7.007837 32 H 4.866523 5.503584 4.942380 4.485818 6.705313 33 H 7.060057 7.394720 6.632660 6.647628 8.983307 34 O 8.488141 8.524279 7.661813 8.320951 10.243150 35 C 9.439993 9.345659 8.466036 9.384189 11.079363 36 H 9.225265 8.971278 8.067785 9.235300 10.816852 37 H 9.715281 9.687557 8.856453 9.740977 11.226525 38 H 10.350306 10.253179 9.354143 10.224754 12.057069 39 H 7.752320 7.632301 6.845165 7.949566 9.102423 40 H 5.850408 5.842425 5.243711 6.274020 6.896950 41 H 3.982796 4.370819 4.085114 4.526110 4.825740 42 H 2.145971 2.682820 2.917848 3.055328 2.484596 16 17 18 19 20 16 O 0.000000 17 H 0.972370 0.000000 18 H 2.643173 3.466808 0.000000 19 O 2.877463 3.806071 1.978569 0.000000 20 C 3.395114 4.171165 3.283801 1.425506 0.000000 21 H 4.250483 5.058424 3.995025 2.017414 1.092215 22 H 3.980518 4.663145 3.656417 2.094131 1.095868 23 H 2.942558 3.567251 3.696363 2.092100 1.097011 24 H 5.849240 6.253894 4.559285 4.858456 5.043278 25 H 6.210217 6.758918 4.227779 4.900707 5.486380 26 C 7.220459 7.185227 6.438865 7.648083 8.155363 27 C 8.193831 8.062096 7.657535 8.719767 9.071488 28 C 9.354842 9.167958 8.829062 10.011985 10.422606 29 C 9.634182 9.470144 8.941281 10.336908 10.918839 30 C 8.814792 8.730043 7.912885 9.443961 10.166443 31 C 7.590503 7.577738 6.604693 8.081907 8.793638 32 H 7.086013 7.162119 5.872081 7.478469 8.326644 33 H 9.295255 9.227266 8.291414 9.947740 10.780373 34 O 10.850834 10.650212 10.175865 11.637623 12.254851 35 C 11.821104 11.564778 11.297539 12.653829 13.161528 36 H 11.569736 11.234270 11.291454 12.590665 13.029605 37 H 12.132422 11.926323 11.506841 12.760593 13.202459 38 H 12.706488 12.439725 12.157163 13.583915 14.142682 39 H 10.153853 9.918847 9.761519 10.849992 11.165028 40 H 8.205134 8.057328 7.835541 8.672774 8.853370 41 H 6.246039 6.288599 5.647395 6.354898 6.558537 42 H 4.052507 4.156658 3.921824 4.339477 4.457484 21 22 23 24 25 21 H 0.000000 22 H 1.782368 0.000000 23 H 1.780512 1.796027 0.000000 24 H 5.831057 4.246578 5.605259 0.000000 25 H 6.138521 4.903842 6.233946 1.783143 0.000000 26 C 9.139077 7.625899 8.387370 4.052183 4.410745 27 C 10.070217 8.458204 9.233857 4.837281 5.479506 28 C 11.426645 9.837216 10.570408 6.171833 6.649654 29 C 11.911285 10.425134 11.106057 6.769072 6.910694 30 C 11.131145 9.758910 10.409612 6.227637 6.089083 31 C 9.751373 8.383320 9.065719 4.925077 4.806591 32 H 9.244632 8.009108 8.653449 4.800311 4.366386 33 H 11.720484 10.444298 11.045763 7.014511 6.653950 34 O 13.247945 11.779695 12.431087 8.109746 8.173638 35 C 14.169604 12.624125 13.294039 8.915253 9.168222 36 H 14.066086 12.503356 13.074804 8.987192 9.417461 37 H 14.185745 12.587909 13.384723 8.721039 9.019687 38 H 15.148668 13.632374 14.278701 9.918993 10.075309 39 H 12.173036 10.532252 11.272696 6.889275 7.513176 40 H 9.846508 8.160350 8.975558 4.652701 5.615914 41 H 7.532201 5.873247 6.780338 2.448172 3.604047 42 H 5.505618 3.932884 4.527786 2.538177 3.749326 26 27 28 29 30 26 C 0.000000 27 C 1.392273 0.000000 28 C 2.432253 1.398411 0.000000 29 C 2.807203 2.414507 1.398733 0.000000 30 C 2.423334 2.781205 2.425070 1.405321 0.000000 31 C 1.403568 2.406955 2.795544 2.419367 1.385895 32 H 2.153853 3.388865 3.880816 3.404213 2.146093 33 H 3.415504 3.866498 3.398132 2.146019 1.085507 34 O 4.167867 3.695972 2.447260 1.363829 2.342807 35 C 5.056156 4.231589 2.834775 2.389154 3.649668 36 H 5.117586 4.164663 2.826530 2.720905 4.027827 37 H 5.115194 4.163419 2.826282 2.719551 4.024772 38 H 6.030586 5.291359 3.901381 3.264348 4.355070 39 H 3.405688 2.149888 1.083797 2.167917 3.416077 40 H 2.150405 1.087666 2.147553 3.395425 3.868856 41 H 2.163047 2.623497 4.020217 4.823143 4.585377 42 H 3.985662 4.711793 6.059181 6.703742 6.211165 31 32 33 34 35 31 C 0.000000 32 H 1.085286 0.000000 33 H 2.160312 2.495350 0.000000 34 O 3.624246 4.488076 2.525476 0.000000 35 C 4.806608 5.760815 3.942608 1.418857 0.000000 36 H 5.047135 6.041530 4.449281 2.089171 1.098082 37 H 5.043968 6.036416 4.445119 2.089039 1.098025 38 H 5.625214 6.500916 4.406627 2.013287 1.091460 39 H 3.879198 4.964436 4.301992 2.743002 2.550211 40 H 3.395893 4.290836 4.954093 4.586091 4.884593 41 H 3.439728 3.785730 5.555177 6.177904 6.847198 42 H 4.921267 4.852890 7.027612 8.048337 8.822799 36 37 38 39 40 36 H 0.000000 37 H 1.789629 0.000000 38 H 1.785595 1.785627 0.000000 39 H 2.346059 2.346884 3.634182 0.000000 40 H 4.684295 4.683295 5.973264 2.458651 0.000000 41 H 6.755683 6.738885 7.894344 4.680226 2.364629 42 H 8.622342 8.869903 9.837577 6.750644 4.479403 41 42 41 H 0.000000 42 H 2.341638 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 -1.309612 0.216448 0.327447 2 8 0 0.076520 0.442435 0.084737 3 6 0 0.856360 -0.663466 0.546603 4 8 0 0.474048 -1.862520 -0.102975 5 6 0 -0.895375 -2.211565 0.111629 6 6 0 -1.767398 -1.061699 -0.380504 7 1 0 -1.603674 -0.940671 -1.463991 8 8 0 -3.137211 -1.305192 -0.109391 9 6 0 -3.983201 -0.266929 -0.635727 10 6 0 -3.617454 1.074996 0.033585 11 6 0 -2.132113 1.387991 -0.174851 12 8 0 -1.864697 2.600220 0.521707 13 1 0 -0.916929 2.783164 0.415146 14 1 0 -1.943774 1.520499 -1.252683 15 1 0 -3.781865 0.983781 1.118793 16 8 0 -4.434996 2.089704 -0.517210 17 1 0 -4.053049 2.930108 -0.211690 18 1 0 -3.822629 -0.182760 -1.720239 19 8 0 -5.303502 -0.653472 -0.495421 20 6 0 -5.825526 -0.699114 0.830277 21 1 0 -6.784224 -1.216758 0.753630 22 1 0 -5.168273 -1.259902 1.504415 23 1 0 -5.997904 0.308789 1.227583 24 1 0 -1.090136 -2.398692 1.179795 25 1 0 -1.077224 -3.133982 -0.444638 26 6 0 2.303345 -0.387847 0.251905 27 6 0 3.221324 -0.207814 1.283083 28 6 0 4.567546 0.062190 1.017877 29 6 0 5.000217 0.152970 -0.309153 30 6 0 4.080359 -0.028240 -1.356030 31 6 0 2.749572 -0.294817 -1.075585 32 1 0 2.041534 -0.438990 -1.885364 33 1 0 4.439543 0.044576 -2.377798 34 8 0 6.283714 0.410584 -0.691647 35 6 0 7.261866 0.598719 0.318788 36 1 0 7.023260 1.460385 0.956268 37 1 0 7.370239 -0.295261 0.947050 38 1 0 8.200691 0.787083 -0.205055 39 1 0 5.257411 0.195702 1.843030 40 1 0 2.891910 -0.278065 2.317282 41 1 0 0.683342 -0.772853 1.632533 42 1 0 -1.478727 0.098842 1.411458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8459087 0.1072649 0.1009336 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 1895.5060533813 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-13362/513758/Gau-18774.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) = -1110.13458845 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= 1.89D+02 7.89D+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= 3.66D+01 1.31D+00. 126 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 3.20D-01 7.34D-02. 126 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 8.25D-04 2.56D-03. 126 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.01D-06 7.67D-05. 97 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 8.09D-10 2.58D-06. 8 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 6.04D-13 6.55D-08. 3 vectors produced by pass 7 Test12= 2.38D-14 1.00D-09 XBig12= 5.25D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 744 with 129 vectors. Isotropic polarizability for W= 0.000000 179.41 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 -- -19.18246 -19.16659 -19.16305 -19.16034 -19.16024 Alpha occ. eigenvalues -- -19.15437 -19.14617 -10.29458 -10.28693 -10.25216 Alpha occ. eigenvalues -- -10.24533 -10.24531 -10.24530 -10.24365 -10.24232 Alpha occ. eigenvalues -- -10.23991 -10.22416 -10.19788 -10.19265 -10.19197 Alpha occ. eigenvalues -- -10.19175 -10.18734 -1.08560 -1.07199 -1.06844 Alpha occ. eigenvalues -- -1.04082 -1.01912 -1.01386 -1.00952 -0.85794 Alpha occ. eigenvalues -- -0.80844 -0.77791 -0.76295 -0.74977 -0.72018 Alpha occ. eigenvalues -- -0.70628 -0.68132 -0.66306 -0.63263 -0.61946 Alpha occ. eigenvalues -- -0.60013 -0.59257 -0.57899 -0.54552 -0.53837 Alpha occ. eigenvalues -- -0.52828 -0.51382 -0.51270 -0.50736 -0.49118 Alpha occ. eigenvalues -- -0.48509 -0.47249 -0.47234 -0.46398 -0.45663 Alpha occ. eigenvalues -- -0.44931 -0.44576 -0.43664 -0.42896 -0.42576 Alpha occ. eigenvalues -- -0.41369 -0.41008 -0.40561 -0.39512 -0.38099 Alpha occ. eigenvalues -- -0.37964 -0.36560 -0.36151 -0.35127 -0.35090 Alpha occ. eigenvalues -- -0.34120 -0.33235 -0.32944 -0.32212 -0.31911 Alpha occ. eigenvalues -- -0.28839 -0.28430 -0.27849 -0.27385 -0.26588 Alpha occ. eigenvalues -- -0.25398 -0.25311 -0.22310 Alpha virt. eigenvalues -- -0.00340 0.00123 0.05809 0.07983 0.08837 Alpha virt. eigenvalues -- 0.09443 0.10344 0.10377 0.11121 0.11875 Alpha virt. eigenvalues -- 0.12547 0.12983 0.13272 0.13617 0.14842 Alpha virt. eigenvalues -- 0.15175 0.15783 0.16063 0.16332 0.16513 Alpha virt. eigenvalues -- 0.16948 0.17316 0.17534 0.17977 0.18541 Alpha virt. eigenvalues -- 0.19817 0.20123 0.20770 0.21253 0.21864 Alpha virt. eigenvalues -- 0.23239 0.24492 0.25048 0.25700 0.25892 Alpha virt. eigenvalues -- 0.27461 0.27838 0.29708 0.30227 0.31781 Alpha virt. eigenvalues -- 0.32391 0.34518 0.35367 0.36527 0.37014 Alpha virt. eigenvalues -- 0.47515 0.49912 0.50604 0.51838 0.52174 Alpha virt. eigenvalues -- 0.52361 0.52897 0.53393 0.53503 0.54497 Alpha virt. eigenvalues -- 0.55202 0.55457 0.56043 0.56684 0.57230 Alpha virt. eigenvalues -- 0.58126 0.58747 0.59531 0.59890 0.60084 Alpha virt. eigenvalues -- 0.60879 0.62072 0.62634 0.63023 0.64018 Alpha virt. eigenvalues -- 0.64606 0.65506 0.66292 0.67124 0.68383 Alpha virt. eigenvalues -- 0.69791 0.70338 0.72678 0.73533 0.73785 Alpha virt. eigenvalues -- 0.75268 0.77725 0.78034 0.78613 0.79924 Alpha virt. eigenvalues -- 0.80090 0.81328 0.82163 0.82623 0.83806 Alpha virt. eigenvalues -- 0.84155 0.84710 0.85029 0.85436 0.85794 Alpha virt. eigenvalues -- 0.86602 0.87321 0.87917 0.88829 0.89077 Alpha virt. eigenvalues -- 0.89428 0.91274 0.92168 0.92301 0.92913 Alpha virt. eigenvalues -- 0.93873 0.94361 0.95258 0.95924 0.96538 Alpha virt. eigenvalues -- 0.98719 0.99397 1.00358 1.01147 1.02278 Alpha virt. eigenvalues -- 1.03187 1.04125 1.05194 1.06417 1.08005 Alpha virt. eigenvalues -- 1.09926 1.11531 1.13648 1.14771 1.15928 Alpha virt. eigenvalues -- 1.17418 1.17630 1.18469 1.20494 1.21237 Alpha virt. eigenvalues -- 1.22374 1.22777 1.24573 1.25163 1.28715 Alpha virt. eigenvalues -- 1.28892 1.29423 1.30131 1.32722 1.34149 Alpha virt. eigenvalues -- 1.35919 1.36259 1.36997 1.40675 1.42224 Alpha virt. eigenvalues -- 1.43596 1.44246 1.45031 1.45789 1.47134 Alpha virt. eigenvalues -- 1.49939 1.50730 1.50812 1.51869 1.53609 Alpha virt. eigenvalues -- 1.55739 1.56242 1.59254 1.61736 1.63619 Alpha virt. eigenvalues -- 1.65730 1.67132 1.68298 1.69261 1.69779 Alpha virt. eigenvalues -- 1.70407 1.72932 1.73091 1.76717 1.77451 Alpha virt. eigenvalues -- 1.78069 1.79724 1.81015 1.83395 1.83665 Alpha virt. eigenvalues -- 1.83920 1.84190 1.86481 1.88141 1.89189 Alpha virt. eigenvalues -- 1.90044 1.91255 1.93740 1.93927 1.95072 Alpha virt. eigenvalues -- 1.95597 1.96058 1.97451 1.97825 1.98954 Alpha virt. eigenvalues -- 2.00671 2.01230 2.02354 2.03424 2.05498 Alpha virt. eigenvalues -- 2.06671 2.07366 2.07657 2.08108 2.08754 Alpha virt. eigenvalues -- 2.09018 2.09935 2.10907 2.11967 2.12993 Alpha virt. eigenvalues -- 2.13960 2.14264 2.14806 2.17345 2.19135 Alpha virt. eigenvalues -- 2.20931 2.21852 2.23237 2.24371 2.24955 Alpha virt. eigenvalues -- 2.25812 2.26874 2.27385 2.29932 2.31005 Alpha virt. eigenvalues -- 2.32146 2.35124 2.35687 2.37073 2.38312 Alpha virt. eigenvalues -- 2.40789 2.42634 2.43559 2.46230 2.49865 Alpha virt. eigenvalues -- 2.51670 2.52242 2.53358 2.53947 2.55309 Alpha virt. eigenvalues -- 2.56937 2.58325 2.61086 2.62740 2.63509 Alpha virt. eigenvalues -- 2.65183 2.66215 2.66876 2.69671 2.71800 Alpha virt. eigenvalues -- 2.73879 2.76781 2.77517 2.80619 2.81651 Alpha virt. eigenvalues -- 2.85094 2.85815 2.87806 2.87812 2.92166 Alpha virt. eigenvalues -- 2.96985 2.98514 2.98793 3.02146 3.03712 Alpha virt. eigenvalues -- 3.05552 3.09827 3.15652 3.20233 3.42859 Alpha virt. eigenvalues -- 3.77540 3.90243 3.94035 4.02084 4.04651 Alpha virt. eigenvalues -- 4.10717 4.13028 4.15616 4.19121 4.24254 Alpha virt. eigenvalues -- 4.24680 4.26452 4.30423 4.36013 4.37771 Alpha virt. eigenvalues -- 4.40235 4.46430 4.54100 4.60857 4.68834 Alpha virt. eigenvalues -- 4.71605 4.77476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110831 0.173437 -0.018411 -0.005336 -0.032452 0.268609 2 O 0.173437 8.401772 0.183657 -0.054900 -0.004483 -0.029649 3 C -0.018411 0.183657 4.775587 0.197660 -0.026595 -0.020272 4 O -0.005336 -0.054900 0.197660 8.297621 0.228290 -0.031652 5 C -0.032452 -0.004483 -0.026595 0.228290 4.916065 0.344482 6 C 0.268609 -0.029649 -0.020272 -0.031652 0.344482 5.001935 7 H -0.066681 0.004805 0.001056 0.003727 -0.047106 0.349408 8 O -0.036374 0.001387 0.000309 0.001061 -0.029695 0.186204 9 C -0.014225 0.000185 -0.000029 -0.000035 0.002641 -0.015292 10 C -0.025062 0.002277 -0.000047 0.000009 -0.000021 -0.007447 11 C 0.302286 -0.029351 0.002609 -0.000026 0.003819 -0.028006 12 O -0.036028 -0.001330 0.000024 -0.000001 -0.000063 0.003823 13 H -0.009338 0.011399 -0.000117 0.000013 -0.000003 0.000474 14 H -0.053055 -0.000885 -0.000136 -0.000032 -0.000156 -0.004611 15 H -0.004227 -0.000092 0.000007 0.000000 -0.000044 0.000607 16 O 0.004241 -0.000009 0.000000 -0.000000 0.000000 -0.000023 17 H 0.000754 -0.000005 0.000000 0.000000 0.000000 -0.000050 18 H -0.000742 0.000023 0.000002 0.000001 -0.000249 -0.007736 19 O -0.000029 0.000000 0.000000 0.000000 -0.000068 0.002398 20 C 0.000014 0.000000 -0.000000 0.000000 0.000001 0.000171 21 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000003 22 H 0.000006 -0.000000 0.000000 -0.000000 0.000018 -0.000580 23 H -0.000007 0.000000 0.000000 0.000000 -0.000001 0.000025 24 H -0.014023 -0.000919 -0.006387 -0.036067 0.347744 -0.048098 25 H 0.005031 -0.000328 0.004182 -0.030983 0.374118 -0.030702 26 C 0.005700 -0.038500 0.363917 -0.038010 0.005467 -0.000263 27 C -0.000035 0.000134 -0.037030 0.000650 -0.000083 -0.000003 28 C 0.000002 -0.000104 0.006767 -0.000098 0.000003 0.000000 29 C 0.000000 0.000008 0.000268 0.000006 -0.000000 -0.000000 30 C -0.000001 0.000171 0.005830 0.000260 -0.000001 0.000002 31 C -0.000178 0.001517 -0.045313 0.001221 -0.000105 -0.000030 32 H -0.000266 0.002798 -0.007285 0.005206 -0.000347 0.000050 33 H -0.000000 -0.000000 -0.000149 -0.000000 -0.000000 -0.000000 34 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000157 0.000000 -0.000000 0.000000 40 H -0.000016 0.000095 -0.010417 0.000073 -0.000015 -0.000001 41 H -0.012038 -0.057078 0.355751 -0.056598 -0.009201 -0.002033 42 H 0.337138 -0.043823 -0.006091 -0.001692 -0.009461 -0.056615 7 8 9 10 11 12 1 C -0.066681 -0.036374 -0.014225 -0.025062 0.302286 -0.036028 2 O 0.004805 0.001387 0.000185 0.002277 -0.029351 -0.001330 3 C 0.001056 0.000309 -0.000029 -0.000047 0.002609 0.000024 4 O 0.003727 0.001061 -0.000035 0.000009 -0.000026 -0.000001 5 C -0.047106 -0.029695 0.002641 -0.000021 0.003819 -0.000063 6 C 0.349408 0.186204 -0.015292 -0.007447 -0.028006 0.003823 7 H 0.649462 -0.038779 -0.006594 -0.001789 -0.010516 -0.000024 8 O -0.038779 8.363076 0.189222 -0.044668 -0.007768 -0.000036 9 C -0.006594 0.189222 4.654846 0.283450 -0.017857 0.001786 10 C -0.001789 -0.044668 0.283450 5.049754 0.311936 -0.040715 11 C -0.010516 -0.007768 -0.017857 0.311936 5.001140 0.216741 12 O -0.000024 -0.000036 0.001786 -0.040715 0.216741 8.299010 13 H 0.000007 -0.000000 -0.000187 0.006742 -0.024491 0.236960 14 H 0.006748 0.000095 -0.004260 -0.047344 0.350071 -0.042813 15 H 0.000243 0.002110 -0.045903 0.339240 -0.054290 0.000146 16 O 0.000024 0.001327 -0.035566 0.216439 -0.031118 -0.004290 17 H -0.000006 -0.000111 0.005811 -0.029405 -0.010140 0.018825 18 H 0.013307 -0.044150 0.369549 -0.067731 -0.009237 -0.000099 19 O -0.000018 -0.048974 0.305071 -0.036724 0.002784 -0.000009 20 C 0.000005 -0.005274 -0.035930 -0.010044 0.000062 -0.000003 21 H 0.000001 0.000006 0.004568 0.000077 -0.000005 -0.000000 22 H 0.000024 0.011729 -0.007777 -0.001790 0.000019 -0.000000 23 H 0.000001 -0.000449 -0.005526 0.003850 -0.000106 0.000009 24 H 0.007244 0.004611 -0.000090 -0.000016 -0.000032 -0.000000 25 H -0.007206 0.002600 -0.000130 0.000011 -0.000105 0.000000 26 C -0.000155 -0.000002 -0.000000 0.000000 -0.000196 -0.000001 27 C 0.000001 0.000000 0.000000 -0.000000 0.000001 -0.000000 28 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 31 C 0.000044 0.000000 0.000000 0.000000 -0.000015 0.000000 32 H 0.000347 0.000000 0.000000 0.000000 -0.000001 -0.000000 33 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 34 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000472 0.000054 0.000001 0.000033 0.000019 -0.000014 42 H 0.007766 0.004677 0.000149 -0.005568 -0.044482 0.000698 13 14 15 16 17 18 1 C -0.009338 -0.053055 -0.004227 0.004241 0.000754 -0.000742 2 O 0.011399 -0.000885 -0.000092 -0.000009 -0.000005 0.000023 3 C -0.000117 -0.000136 0.000007 0.000000 0.000000 0.000002 4 O 0.000013 -0.000032 0.000000 -0.000000 0.000000 0.000001 5 C -0.000003 -0.000156 -0.000044 0.000000 0.000000 -0.000249 6 C 0.000474 -0.004611 0.000607 -0.000023 -0.000050 -0.007736 7 H 0.000007 0.006748 0.000243 0.000024 -0.000006 0.013307 8 O -0.000000 0.000095 0.002110 0.001327 -0.000111 -0.044150 9 C -0.000187 -0.004260 -0.045903 -0.035566 0.005811 0.369549 10 C 0.006742 -0.047344 0.339240 0.216439 -0.029405 -0.067731 11 C -0.024491 0.350071 -0.054290 -0.031118 -0.010140 -0.009237 12 O 0.236960 -0.042813 0.000146 -0.004290 0.018825 -0.000099 13 H 0.370255 -0.002840 -0.000262 0.000007 -0.000745 0.000005 14 H -0.002840 0.644138 0.007862 0.001266 -0.000409 0.006149 15 H -0.000262 0.007862 0.655881 -0.041919 -0.001655 0.006637 16 O 0.000007 0.001266 -0.041919 8.282486 0.235513 0.004555 17 H -0.000745 -0.000409 -0.001655 0.235513 0.371652 -0.000440 18 H 0.000005 0.006149 0.006637 0.004555 -0.000440 0.633533 19 O 0.000001 -0.000060 -0.005619 0.002736 -0.000098 -0.044969 20 C 0.000000 0.000006 0.006289 -0.001597 -0.000037 0.006976 21 H 0.000000 0.000000 0.000004 -0.000017 -0.000000 -0.000137 22 H 0.000000 -0.000002 0.000547 0.000130 0.000003 0.000082 23 H -0.000000 -0.000010 -0.002278 0.003833 -0.000017 -0.000246 24 H 0.000001 0.000002 -0.000007 0.000000 0.000000 0.000026 25 H 0.000000 0.000007 0.000002 -0.000000 -0.000000 -0.000022 26 C 0.000017 -0.000014 -0.000000 -0.000000 0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 30 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000006 0.000007 -0.000000 -0.000000 -0.000000 -0.000000 32 H 0.000000 0.000015 0.000000 0.000000 -0.000000 0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 34 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 35 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000038 0.000021 -0.000007 -0.000000 -0.000000 -0.000001 42 H -0.000232 0.007591 0.007241 -0.000029 -0.000008 0.000243 19 20 21 22 23 24 1 C -0.000029 0.000014 0.000001 0.000006 -0.000007 -0.014023 2 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000919 3 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006387 4 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.036067 5 C -0.000068 0.000001 -0.000000 0.000018 -0.000001 0.347744 6 C 0.002398 0.000171 -0.000003 -0.000580 0.000025 -0.048098 7 H -0.000018 0.000005 0.000001 0.000024 0.000001 0.007244 8 O -0.048974 -0.005274 0.000006 0.011729 -0.000449 0.004611 9 C 0.305071 -0.035930 0.004568 -0.007777 -0.005526 -0.000090 10 C -0.036724 -0.010044 0.000077 -0.001790 0.003850 -0.000016 11 C 0.002784 0.000062 -0.000005 0.000019 -0.000106 -0.000032 12 O -0.000009 -0.000003 -0.000000 -0.000000 0.000009 -0.000000 13 H 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000001 14 H -0.000060 0.000006 0.000000 -0.000002 -0.000010 0.000002 15 H -0.005619 0.006289 0.000004 0.000547 -0.002278 -0.000007 16 O 0.002736 -0.001597 -0.000017 0.000130 0.003833 0.000000 17 H -0.000098 -0.000037 -0.000000 0.000003 -0.000017 0.000000 18 H -0.044969 0.006976 -0.000137 0.000082 -0.000246 0.000026 19 O 8.150165 0.242166 -0.033739 -0.034380 -0.037345 0.000001 20 C 0.242166 4.904944 0.386363 0.362512 0.363340 -0.000008 21 H -0.033739 0.386363 0.546544 -0.030902 -0.034933 0.000000 22 H -0.034380 0.362512 -0.030902 0.591498 -0.044260 0.000045 23 H -0.037345 0.363340 -0.034933 -0.044260 0.599836 0.000000 24 H 0.000001 -0.000008 0.000000 0.000045 0.000000 0.628196 25 H -0.000001 0.000001 -0.000000 -0.000001 0.000000 -0.038681 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000377 27 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000012 28 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 29 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 30 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 31 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000077 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000023 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000004 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.012888 42 H -0.000005 -0.000029 0.000001 0.000084 -0.000012 0.007441 25 26 27 28 29 30 1 C 0.005031 0.005700 -0.000035 0.000002 0.000000 -0.000001 2 O -0.000328 -0.038500 0.000134 -0.000104 0.000008 0.000171 3 C 0.004182 0.363917 -0.037030 0.006767 0.000268 0.005830 4 O -0.030983 -0.038010 0.000650 -0.000098 0.000006 0.000260 5 C 0.374118 0.005467 -0.000083 0.000003 -0.000000 -0.000001 6 C -0.030702 -0.000263 -0.000003 0.000000 -0.000000 0.000002 7 H -0.007206 -0.000155 0.000001 -0.000000 0.000000 0.000002 8 O 0.002600 -0.000002 0.000000 0.000000 -0.000000 0.000000 9 C -0.000130 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000011 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000105 -0.000196 0.000001 -0.000000 0.000000 0.000000 12 O 0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 0.000017 0.000001 -0.000000 -0.000000 -0.000000 14 H 0.000007 -0.000014 -0.000000 0.000000 0.000000 0.000000 15 H 0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 16 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.000022 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 O -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 20 C 0.000001 -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 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H -0.038681 -0.000377 -0.000012 0.000000 -0.000000 0.000001 25 H 0.555038 -0.000086 0.000003 -0.000000 0.000000 -0.000000 26 C -0.000086 4.720819 0.552442 -0.023096 -0.031500 -0.027508 27 C 0.000003 0.552442 4.984885 0.468605 -0.001577 -0.042917 28 C -0.000000 -0.023096 0.468605 5.119249 0.475241 -0.064117 29 C 0.000000 -0.031500 -0.001577 0.475241 4.502682 0.532859 30 C -0.000000 -0.027508 -0.042917 -0.064117 0.532859 5.004671 31 C -0.000029 0.500067 -0.045287 -0.043873 -0.017364 0.509038 32 H -0.000001 -0.045835 0.006191 0.000274 0.004228 -0.041815 33 H 0.000000 0.003795 0.000246 0.007346 -0.036816 0.345363 34 O -0.000000 0.000137 0.004041 -0.061920 0.282621 -0.054120 35 C 0.000000 -0.000007 0.000325 -0.006642 -0.043026 0.004238 36 H -0.000000 -0.000002 -0.000163 0.004807 -0.004530 0.000027 37 H 0.000000 -0.000002 -0.000167 0.004808 -0.004510 0.000035 38 H 0.000000 -0.000000 0.000002 0.000224 0.003211 -0.000112 39 H 0.000000 0.003349 -0.036648 0.352760 -0.045260 0.004386 40 H 0.000000 -0.038818 0.348647 -0.041125 0.002959 0.000510 41 H -0.000286 -0.054966 -0.007784 0.000192 -0.000032 -0.000064 42 H -0.000129 -0.000312 -0.000030 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C -0.000178 -0.000266 -0.000000 0.000000 -0.000000 -0.000000 2 O 0.001517 0.002798 -0.000000 -0.000000 -0.000000 0.000000 3 C -0.045313 -0.007285 -0.000149 0.000000 -0.000000 0.000000 4 O 0.001221 0.005206 -0.000000 -0.000000 -0.000000 -0.000000 5 C -0.000105 -0.000347 -0.000000 0.000000 -0.000000 0.000000 6 C -0.000030 0.000050 -0.000000 -0.000000 0.000000 0.000000 7 H 0.000044 0.000347 -0.000000 -0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000015 -0.000001 0.000000 -0.000000 -0.000000 0.000000 12 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000000 14 H 0.000007 0.000015 -0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 O -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 24 H 0.000077 0.000023 -0.000000 -0.000000 0.000000 0.000000 25 H -0.000029 -0.000001 0.000000 -0.000000 0.000000 -0.000000 26 C 0.500067 -0.045835 0.003795 0.000137 -0.000007 -0.000002 27 C -0.045287 0.006191 0.000246 0.004041 0.000325 -0.000163 28 C -0.043873 0.000274 0.007346 -0.061920 -0.006642 0.004807 29 C -0.017364 0.004228 -0.036816 0.282621 -0.043026 -0.004530 30 C 0.509038 -0.041815 0.345363 -0.054120 0.004238 0.000027 31 C 4.956055 0.357180 -0.039616 0.003077 -0.000125 0.000001 32 H 0.357180 0.580211 -0.005912 -0.000056 0.000003 -0.000000 33 H -0.039616 -0.005912 0.584545 0.000073 -0.000217 0.000029 34 O 0.003077 -0.000056 0.000073 8.194711 0.247805 -0.035308 35 C -0.000125 0.000003 -0.000217 0.247805 4.895197 0.362759 36 H 0.000001 -0.000000 0.000029 -0.035308 0.362759 0.598742 37 H -0.000001 -0.000000 0.000030 -0.035243 0.363014 -0.049251 38 H 0.000004 -0.000000 -0.000030 -0.033402 0.386587 -0.031690 39 H 0.000754 0.000016 -0.000162 -0.007819 0.006236 0.001788 40 H 0.006294 -0.000184 0.000017 -0.000050 -0.000007 0.000002 41 H 0.009176 0.000413 0.000002 -0.000000 0.000000 -0.000000 42 H 0.000077 0.000017 -0.000000 -0.000000 0.000000 -0.000000 37 38 39 40 41 42 1 C 0.000000 -0.000000 -0.000000 -0.000016 -0.012038 0.337138 2 O -0.000000 0.000000 0.000000 0.000095 -0.057078 -0.043823 3 C 0.000000 -0.000000 -0.000157 -0.010417 0.355751 -0.006091 4 O 0.000000 0.000000 0.000000 0.000073 -0.056598 -0.001692 5 C -0.000000 -0.000000 -0.000000 -0.000015 -0.009201 -0.009461 6 C -0.000000 0.000000 0.000000 -0.000001 -0.002033 -0.056615 7 H -0.000000 0.000000 0.000000 0.000000 0.000472 0.007766 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000054 0.004677 9 C 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000149 10 C 0.000000 -0.000000 -0.000000 0.000000 0.000033 -0.005568 11 C -0.000000 0.000000 0.000000 0.000000 0.000019 -0.044482 12 O -0.000000 0.000000 0.000000 -0.000000 -0.000014 0.000698 13 H 0.000000 0.000000 -0.000000 0.000000 0.000038 -0.000232 14 H -0.000000 0.000000 0.000000 -0.000000 0.000021 0.007591 15 H -0.000000 0.000000 0.000000 0.000000 -0.000007 0.007241 16 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000029 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000008 18 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000243 19 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000005 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000029 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000084 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000012 24 H -0.000000 0.000000 0.000000 0.000004 0.012888 0.007441 25 H 0.000000 0.000000 0.000000 0.000000 -0.000286 -0.000129 26 C -0.000002 -0.000000 0.003349 -0.038818 -0.054966 -0.000312 27 C -0.000167 0.000002 -0.036648 0.348647 -0.007784 -0.000030 28 C 0.004808 0.000224 0.352760 -0.041125 0.000192 0.000000 29 C -0.004510 0.003211 -0.045260 0.002959 -0.000032 -0.000000 30 C 0.000035 -0.000112 0.004386 0.000510 -0.000064 0.000000 31 C -0.000001 0.000004 0.000754 0.006294 0.009176 0.000077 32 H -0.000000 -0.000000 0.000016 -0.000184 0.000413 0.000017 33 H 0.000030 -0.000030 -0.000162 0.000017 0.000002 -0.000000 34 O -0.035243 -0.033402 -0.007819 -0.000050 -0.000000 -0.000000 35 C 0.363014 0.386587 0.006236 -0.000007 0.000000 0.000000 36 H -0.049251 -0.031690 0.001788 0.000002 -0.000000 -0.000000 37 H 0.597350 -0.031551 0.001811 0.000002 0.000000 0.000000 38 H -0.031551 0.535043 -0.000107 -0.000000 -0.000000 0.000000 39 H 0.001811 -0.000107 0.591589 -0.005335 -0.000003 0.000000 40 H 0.000002 -0.000000 -0.005335 0.598823 0.007962 0.000002 41 H 0.000000 -0.000000 -0.000003 0.007962 0.687781 0.014606 42 H 0.000000 0.000000 0.000000 0.000002 0.014606 0.655429 Mulliken charges: 1 1 C 0.120477 2 O -0.522209 3 C 0.280809 4 O -0.480366 5 C -0.062496 6 C 0.124880 7 H 0.134180 8 O -0.512189 9 C 0.372123 10 C 0.104552 11 C 0.076255 12 O -0.652596 13 H 0.412289 14 H 0.132648 15 H 0.129487 16 O -0.637989 17 H 0.410566 18 H 0.134670 19 O -0.463286 20 C -0.219930 21 H 0.162170 22 H 0.152995 23 H 0.154294 24 H 0.136413 25 H 0.167697 26 C 0.143940 27 C -0.194438 28 C -0.199303 29 C 0.380533 30 C -0.176738 31 C -0.152658 32 H 0.144730 33 H 0.141458 34 O -0.504548 35 C -0.216142 36 H 0.152789 37 H 0.153675 38 H 0.171823 39 H 0.132802 40 H 0.130577 41 H 0.110696 42 H 0.125357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.245834 2 O -0.522209 3 C 0.391504 4 O -0.480366 5 C 0.241614 6 C 0.259060 8 O -0.512189 9 C 0.506793 10 C 0.234040 11 C 0.208903 12 O -0.240307 16 O -0.227422 19 O -0.463286 20 C 0.249530 26 C 0.143940 27 C -0.063861 28 C -0.066501 29 C 0.380533 30 C -0.035281 31 C -0.007927 34 O -0.504548 35 C 0.262145 APT charges: 1 1 C 0.408929 2 O -0.912504 3 C 1.174320 4 O -0.832589 5 C 0.518981 6 C 0.421819 7 H -0.066085 8 O -0.844495 9 C 1.030026 10 C 0.362980 11 C 0.403647 12 O -0.626023 13 H 0.272573 14 H -0.065919 15 H -0.067768 16 O -0.620110 17 H 0.287351 18 H -0.076144 19 O -0.811865 20 C 0.478598 21 H -0.020237 22 H -0.024392 23 H -0.040013 24 H -0.061971 25 H -0.039521 26 C -0.203143 27 C 0.087775 28 C -0.200373 29 C 0.682027 30 C -0.160041 31 C 0.073720 32 H 0.046693 33 H 0.036086 34 O -0.955541 35 C 0.572604 36 H -0.046647 37 H -0.046164 38 H -0.015108 39 H 0.031667 40 H 0.021499 41 H -0.107039 42 H -0.067606 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341323 2 O -0.912504 3 C 1.067281 4 O -0.832589 5 C 0.417488 6 C 0.355735 8 O -0.844495 9 C 0.953882 10 C 0.295212 11 C 0.337728 12 O -0.353450 16 O -0.332760 19 O -0.811865 20 C 0.393956 26 C -0.203143 27 C 0.109274 28 C -0.168706 29 C 0.682027 30 C -0.123955 31 C 0.120413 34 O -0.955541 35 C 0.464684 Electronic spatial extent (au): = 10337.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3132 Y= 0.6700 Z= 2.6985 Tot= 4.3253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.8938 YY= -129.7159 ZZ= -122.6894 XY= 5.4680 XZ= -0.1767 YZ= -0.9145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8726 YY= -4.9495 ZZ= 2.0770 XY= 5.4680 XZ= -0.1767 YZ= -0.9145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 190.4601 YYY= 24.6809 ZZZ= -5.8240 XYY= -17.2450 XXY= 15.0773 XXZ= 105.9685 XZZ= -3.8618 YZZ= -2.7419 YYZ= -0.9519 XYZ= 4.9907 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10197.9450 YYYY= -1085.2865 ZZZZ= -531.4850 XXXY= 246.9568 XXXZ= -3.2577 YYYX= -31.6814 YYYZ= -0.7366 ZZZX= 1.1034 ZZZY= 2.0977 XXYY= -2157.2413 XXZZ= -1977.3218 YYZZ= -297.0831 XXYZ= 20.4274 YYXZ= -2.6394 ZZXY= 5.6704 N-N= 1.895506053381D+03 E-N=-6.384118546981D+03 KE= 1.100362256384D+03 Exact polarizability: 256.499 14.960 129.837 -1.248 -0.552 151.880 Approx polarizability: 306.232 22.639 187.016 -4.433 -1.007 262.178 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 --- -2.9367 -0.0008 -0.0007 -0.0001 0.9065 2.5540 Low frequencies --- 16.7265 31.6520 39.6430 Diagonal vibrational polarizability: 68.8016939 86.9984308 31.1793953 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.7237 31.6438 39.6404 Red. masses -- 3.6687 5.2728 5.0485 Frc consts -- 0.0006 0.0031 0.0047 IR Inten -- 0.2191 0.1017 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.00 0.02 -0.10 0.02 -0.06 -0.01 2 8 -0.01 0.04 -0.00 -0.01 0.02 -0.14 0.03 -0.10 -0.00 3 6 0.00 0.06 0.02 -0.01 0.02 -0.13 -0.01 -0.12 -0.00 4 8 0.02 0.04 0.05 -0.00 0.02 -0.14 -0.04 -0.11 -0.01 5 6 0.02 0.02 0.06 0.00 0.01 -0.12 -0.05 -0.07 0.01 6 6 0.01 -0.00 0.03 -0.02 0.01 -0.08 -0.02 -0.05 0.01 7 1 0.01 -0.03 0.03 -0.09 0.01 -0.09 -0.03 -0.07 0.01 8 8 0.01 -0.01 0.03 -0.01 -0.00 0.01 -0.03 -0.00 0.03 9 6 -0.00 -0.04 0.00 -0.06 -0.01 0.07 0.00 0.02 0.02 10 6 -0.02 -0.01 -0.03 -0.01 0.00 0.01 0.06 0.03 -0.03 11 6 -0.02 -0.00 -0.04 -0.03 0.00 -0.09 0.07 -0.04 -0.04 12 8 -0.04 0.02 -0.07 0.01 0.02 -0.13 0.12 -0.03 -0.08 13 1 -0.04 0.03 -0.07 0.01 0.01 -0.18 0.13 -0.08 -0.08 14 1 -0.02 -0.03 -0.04 -0.09 -0.02 -0.10 0.07 -0.08 -0.05 15 1 -0.02 0.02 -0.03 0.06 0.03 0.03 0.05 0.08 -0.03 16 8 -0.03 -0.04 -0.07 -0.05 -0.01 0.04 0.10 0.04 -0.07 17 1 -0.04 -0.03 -0.09 -0.04 -0.00 -0.00 0.13 0.04 -0.10 18 1 -0.00 -0.07 0.00 -0.16 -0.03 0.05 -0.02 -0.02 0.01 19 8 0.00 -0.05 0.01 -0.04 -0.02 0.20 -0.01 0.07 0.06 20 6 0.00 -0.02 0.01 0.09 -0.03 0.26 0.01 0.16 0.07 21 1 0.01 -0.04 0.03 0.10 -0.05 0.36 -0.01 0.18 0.11 22 1 0.01 0.01 0.03 0.17 -0.01 0.19 -0.00 0.18 0.09 23 1 -0.01 -0.01 -0.02 0.11 -0.03 0.27 0.04 0.18 0.01 24 1 0.03 0.05 0.07 0.03 -0.01 -0.12 -0.04 -0.06 0.01 25 1 0.03 0.01 0.08 -0.00 0.02 -0.13 -0.08 -0.07 0.02 26 6 -0.00 0.06 0.02 -0.00 0.02 -0.07 -0.01 -0.12 0.00 27 6 0.04 -0.13 0.01 -0.05 0.01 -0.03 0.01 -0.20 0.00 28 6 0.05 -0.15 -0.00 -0.04 0.00 0.04 -0.01 -0.11 0.01 29 6 0.01 0.01 -0.00 0.03 -0.01 0.07 -0.04 0.06 0.01 30 6 -0.04 0.21 0.00 0.08 -0.00 0.02 -0.05 0.11 0.01 31 6 -0.04 0.23 0.01 0.07 0.01 -0.05 -0.03 0.03 0.00 32 1 -0.08 0.38 0.02 0.11 0.01 -0.09 -0.04 0.09 0.00 33 1 -0.07 0.34 0.00 0.14 -0.01 0.04 -0.07 0.24 0.01 34 8 0.00 0.00 -0.01 0.06 -0.03 0.13 -0.07 0.19 0.02 35 6 0.05 -0.20 -0.02 0.01 -0.04 0.19 -0.07 0.22 0.02 36 1 0.13 -0.29 0.12 -0.01 -0.04 0.17 -0.16 0.14 0.09 37 1 0.02 -0.30 -0.16 -0.04 -0.04 0.19 0.04 0.18 -0.06 38 1 0.04 -0.18 -0.02 0.04 -0.06 0.24 -0.10 0.37 0.02 39 1 0.08 -0.30 -0.01 -0.08 -0.00 0.08 -0.00 -0.17 0.01 40 1 0.08 -0.26 0.01 -0.11 0.02 -0.04 0.03 -0.31 0.00 41 1 0.00 0.08 0.03 -0.04 0.01 -0.13 -0.01 -0.12 -0.00 42 1 -0.01 0.05 -0.00 0.03 0.03 -0.10 0.01 -0.03 -0.01 4 5 6 A A A Frequencies -- 72.6462 87.6951 94.2200 Red. masses -- 3.3001 4.0758 4.3370 Frc consts -- 0.0103 0.0185 0.0227 IR Inten -- 2.3049 0.8149 4.1035 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 0.05 -0.06 0.01 -0.03 -0.06 2 8 -0.00 -0.01 -0.07 0.01 0.02 -0.11 0.01 -0.06 -0.06 3 6 0.02 0.01 -0.06 -0.00 0.05 -0.01 -0.01 -0.03 0.02 4 8 0.02 -0.00 -0.04 -0.01 -0.00 0.09 -0.01 -0.07 0.08 5 6 0.03 -0.02 0.02 -0.02 0.03 0.11 -0.03 -0.03 0.06 6 6 -0.00 -0.04 0.04 -0.00 0.01 0.01 -0.00 -0.04 -0.02 7 1 -0.04 -0.06 0.03 0.02 -0.06 0.01 0.03 -0.09 -0.02 8 8 0.00 -0.04 0.08 -0.00 0.02 0.00 -0.01 -0.01 -0.05 9 6 0.01 -0.05 0.03 0.00 0.03 0.00 0.01 0.04 -0.01 10 6 -0.01 -0.06 0.05 -0.00 -0.00 0.07 0.04 -0.00 0.05 11 6 -0.02 -0.03 0.01 -0.02 0.03 -0.05 0.03 -0.02 -0.06 12 8 -0.02 -0.03 0.01 0.01 0.05 -0.11 0.12 -0.01 -0.13 13 1 -0.03 -0.01 -0.02 0.00 0.06 -0.18 0.13 -0.08 -0.16 14 1 -0.05 -0.02 0.01 -0.10 -0.01 -0.07 -0.04 -0.07 -0.08 15 1 0.03 -0.09 0.05 0.09 -0.09 0.08 0.13 -0.08 0.06 16 8 -0.05 -0.06 0.10 -0.07 0.02 0.22 0.01 0.04 0.20 17 1 -0.04 -0.06 0.10 -0.03 0.00 0.20 0.08 0.02 0.17 18 1 0.07 -0.07 0.04 0.05 0.06 0.01 0.02 0.08 -0.01 19 8 0.00 -0.05 -0.03 0.00 0.01 -0.07 0.00 0.06 -0.04 20 6 -0.18 0.27 -0.09 -0.03 -0.12 -0.09 0.01 -0.06 -0.04 21 1 -0.18 0.27 -0.10 -0.07 -0.04 -0.18 -0.03 0.04 -0.09 22 1 -0.29 0.41 0.13 -0.08 -0.26 -0.15 -0.02 -0.19 -0.12 23 1 -0.21 0.37 -0.36 0.04 -0.16 0.05 0.11 -0.09 0.09 24 1 0.08 -0.01 0.03 -0.03 0.12 0.12 -0.06 0.02 0.06 25 1 0.02 -0.03 0.04 -0.02 -0.01 0.18 -0.02 -0.06 0.10 26 6 0.02 0.02 -0.06 0.01 -0.00 -0.02 -0.01 -0.02 0.02 27 6 -0.00 0.02 -0.04 0.02 -0.10 -0.01 -0.03 0.08 0.02 28 6 0.00 0.02 -0.01 0.04 -0.15 -0.00 -0.05 0.15 0.01 29 6 0.03 0.02 0.00 0.03 -0.09 0.00 -0.05 0.12 0.01 30 6 0.05 0.02 -0.02 0.02 -0.02 -0.00 -0.04 0.04 0.01 31 6 0.05 0.02 -0.05 0.01 0.02 -0.01 -0.02 -0.03 0.02 32 1 0.06 0.02 -0.06 0.00 0.10 -0.02 -0.01 -0.10 0.02 33 1 0.07 0.02 -0.01 0.02 0.02 -0.00 -0.04 0.02 0.01 34 8 0.04 0.01 0.03 0.03 -0.08 0.01 -0.06 0.16 -0.00 35 6 0.03 -0.03 0.05 -0.03 0.19 0.02 0.02 -0.21 -0.01 36 1 0.04 -0.03 0.06 -0.21 0.20 -0.07 0.23 -0.26 0.14 37 1 -0.01 -0.04 0.05 0.13 0.27 0.10 -0.16 -0.33 -0.15 38 1 0.04 -0.04 0.08 -0.05 0.32 0.03 0.04 -0.33 -0.01 39 1 -0.01 0.03 0.01 0.04 -0.22 0.00 -0.06 0.22 0.00 40 1 -0.02 0.03 -0.04 0.03 -0.14 -0.01 -0.03 0.11 0.02 41 1 0.03 0.02 -0.06 -0.01 0.15 -0.00 -0.02 0.03 0.02 42 1 0.06 -0.00 -0.00 0.06 0.09 -0.05 0.02 -0.00 -0.05 7 8 9 A A A Frequencies -- 111.0561 140.4648 153.4877 Red. masses -- 4.2756 5.1194 4.3126 Frc consts -- 0.0311 0.0595 0.0599 IR Inten -- 1.6478 2.4582 0.2509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.06 0.01 0.00 -0.13 0.02 0.08 0.02 2 8 0.00 -0.02 -0.06 0.00 -0.03 -0.23 0.05 0.03 0.02 3 6 0.01 -0.02 -0.09 -0.01 0.05 -0.02 0.01 -0.02 0.01 4 8 -0.05 -0.03 -0.05 -0.01 -0.07 0.21 -0.02 0.01 -0.01 5 6 -0.03 -0.00 0.11 -0.05 0.02 0.15 -0.02 0.05 -0.02 6 6 -0.05 -0.01 0.14 0.01 -0.02 -0.06 0.02 0.08 0.01 7 1 -0.09 -0.05 0.13 0.08 -0.13 -0.06 0.02 0.11 0.01 8 8 -0.04 0.05 0.20 -0.00 -0.00 -0.11 0.03 0.04 -0.01 9 6 0.01 0.02 0.07 -0.01 0.01 -0.07 -0.01 -0.01 -0.02 10 6 -0.01 0.05 0.01 -0.00 -0.00 -0.06 -0.03 -0.01 -0.01 11 6 0.01 0.01 0.06 -0.01 0.04 0.01 -0.03 0.06 -0.01 12 8 0.00 0.01 0.07 -0.06 -0.08 0.27 -0.17 0.11 -0.04 13 1 -0.01 0.05 0.02 -0.07 -0.00 0.29 -0.22 0.29 -0.11 14 1 0.02 0.01 0.07 0.02 0.24 0.04 -0.02 0.05 -0.01 15 1 -0.09 0.13 0.00 -0.02 -0.03 -0.06 -0.01 -0.04 -0.01 16 8 0.06 0.04 -0.13 -0.01 -0.00 -0.05 -0.08 -0.03 0.03 17 1 0.05 0.05 -0.15 -0.10 -0.01 0.07 -0.09 -0.02 0.04 18 1 0.10 -0.05 0.07 -0.06 0.02 -0.08 -0.02 -0.01 -0.02 19 8 -0.01 0.04 -0.05 0.00 0.01 0.02 0.01 -0.06 -0.00 20 6 -0.06 -0.18 -0.08 0.11 0.06 0.07 0.01 0.00 0.00 21 1 -0.13 -0.05 -0.23 0.19 -0.10 0.20 0.09 -0.16 0.06 22 1 -0.15 -0.41 -0.18 0.25 0.23 0.07 0.09 0.18 0.07 23 1 0.04 -0.25 0.15 -0.02 0.07 -0.02 -0.14 0.02 -0.12 24 1 0.09 0.05 0.14 -0.14 0.19 0.16 -0.03 0.04 -0.02 25 1 -0.10 -0.02 0.17 -0.03 -0.06 0.28 -0.07 0.08 -0.04 26 6 0.01 -0.03 -0.12 -0.00 0.00 -0.04 0.04 -0.11 0.02 27 6 -0.02 -0.01 -0.09 -0.01 -0.01 -0.04 0.05 -0.12 0.01 28 6 -0.02 0.02 -0.04 -0.01 -0.01 -0.02 0.04 -0.08 0.01 29 6 0.03 0.04 -0.02 0.01 0.01 -0.01 0.02 0.00 0.01 30 6 0.07 0.01 -0.05 0.02 0.00 -0.02 0.04 -0.13 0.01 31 6 0.06 -0.03 -0.11 0.01 -0.01 -0.04 0.06 -0.19 0.02 32 1 0.10 -0.04 -0.14 0.02 0.01 -0.05 0.07 -0.26 0.02 33 1 0.10 0.02 -0.04 0.03 0.01 -0.02 0.04 -0.15 0.01 34 8 0.04 0.08 0.05 0.01 0.05 0.02 -0.03 0.25 -0.01 35 6 0.00 -0.05 0.11 -0.01 -0.01 0.04 0.05 -0.05 -0.03 36 1 0.02 -0.09 0.16 -0.02 -0.04 0.08 0.10 -0.24 0.25 37 1 -0.07 -0.10 0.04 -0.02 -0.05 -0.00 0.10 -0.24 -0.31 38 1 0.04 -0.05 0.16 0.00 0.01 0.07 0.00 0.12 -0.05 39 1 -0.06 0.03 -0.01 -0.02 -0.02 -0.01 0.04 -0.05 0.01 40 1 -0.06 -0.02 -0.10 -0.02 -0.01 -0.04 0.06 -0.12 0.02 41 1 0.06 -0.01 -0.09 -0.02 0.26 -0.00 0.00 -0.03 0.01 42 1 0.09 0.06 0.08 0.10 0.01 -0.12 0.02 0.09 0.02 10 11 12 A A A Frequencies -- 179.9419 196.1882 199.0147 Red. masses -- 1.6496 5.5104 2.1365 Frc consts -- 0.0315 0.1250 0.0499 IR Inten -- 0.2036 4.6904 1.6179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.09 0.07 -0.09 0.00 0.01 0.06 2 8 -0.00 -0.00 -0.05 0.06 0.04 -0.16 0.01 0.01 0.10 3 6 -0.00 0.01 0.01 -0.02 0.05 -0.03 0.02 -0.02 0.02 4 8 0.01 0.01 0.01 0.06 0.03 -0.04 0.00 -0.01 0.02 5 6 -0.00 -0.00 -0.04 0.08 0.02 -0.09 0.01 0.01 0.05 6 6 -0.02 -0.01 -0.04 0.07 0.04 -0.01 0.03 0.01 0.02 7 1 -0.05 -0.02 -0.05 -0.06 0.02 -0.04 0.11 0.03 0.04 8 8 -0.02 -0.01 0.00 0.12 0.03 0.16 0.02 -0.03 -0.08 9 6 -0.03 -0.01 0.02 0.13 -0.04 0.07 0.03 -0.02 -0.05 10 6 -0.01 -0.00 -0.01 0.07 0.01 0.02 0.03 -0.04 -0.02 11 6 -0.01 -0.00 -0.01 0.05 0.08 -0.01 0.01 0.00 0.00 12 8 -0.01 -0.03 0.04 0.06 0.03 0.08 -0.09 0.04 -0.02 13 1 -0.01 -0.03 0.05 0.05 0.05 0.05 -0.11 0.14 -0.03 14 1 -0.02 0.04 -0.01 0.01 0.16 -0.01 0.06 -0.02 0.01 15 1 -0.00 0.03 -0.01 0.09 0.05 0.02 0.05 -0.07 -0.02 16 8 -0.02 -0.01 -0.03 -0.02 -0.08 -0.02 -0.00 -0.04 0.03 17 1 -0.04 -0.01 -0.03 -0.14 -0.03 -0.01 0.01 -0.04 0.02 18 1 -0.05 -0.02 0.01 0.20 -0.09 0.08 -0.01 -0.01 -0.05 19 8 -0.05 0.03 0.03 0.14 -0.07 -0.00 0.02 0.02 0.00 20 6 -0.07 0.01 0.02 0.03 0.01 -0.04 0.08 0.07 0.03 21 1 -0.31 0.47 -0.10 -0.09 0.25 -0.14 -0.15 0.50 0.00 22 1 -0.33 -0.43 -0.09 -0.15 -0.18 -0.02 -0.12 -0.31 -0.09 23 1 0.38 0.00 0.24 0.25 0.03 -0.01 0.53 0.08 0.18 24 1 -0.04 -0.02 -0.05 0.06 -0.06 -0.11 0.02 0.04 0.06 25 1 0.03 0.00 -0.06 0.07 0.06 -0.16 -0.02 -0.00 0.08 26 6 0.02 0.00 0.04 -0.05 0.00 0.05 -0.00 -0.01 -0.05 27 6 0.03 -0.00 0.04 -0.08 -0.02 0.06 -0.01 -0.00 -0.05 28 6 0.04 -0.01 0.03 -0.09 -0.04 0.03 -0.02 0.00 -0.05 29 6 0.03 0.00 0.03 -0.14 -0.04 0.01 -0.01 0.00 -0.05 30 6 0.03 -0.01 0.04 -0.13 -0.05 0.01 -0.01 0.01 -0.06 31 6 0.03 -0.01 0.05 -0.12 -0.03 0.04 -0.01 0.00 -0.05 32 1 0.03 -0.02 0.05 -0.16 -0.04 0.08 -0.01 -0.00 -0.05 33 1 0.02 -0.02 0.04 -0.13 -0.05 0.01 -0.01 0.01 -0.06 34 8 0.02 0.03 -0.01 -0.16 -0.00 -0.01 0.00 -0.01 0.01 35 6 0.08 0.01 -0.07 -0.18 -0.04 0.01 -0.08 -0.02 0.10 36 1 0.11 -0.01 -0.03 -0.21 -0.08 0.06 -0.13 -0.01 0.07 37 1 0.14 -0.01 -0.11 -0.17 -0.07 -0.05 -0.15 -0.01 0.11 38 1 0.04 0.05 -0.13 -0.18 0.02 0.03 -0.03 -0.03 0.18 39 1 0.05 -0.01 0.03 -0.06 -0.04 -0.00 -0.03 0.01 -0.05 40 1 0.04 0.00 0.04 -0.08 -0.01 0.06 -0.01 -0.01 -0.05 41 1 -0.04 0.04 0.00 -0.15 0.08 -0.05 0.08 -0.05 0.02 42 1 0.00 -0.02 -0.05 0.15 0.09 -0.08 -0.04 0.02 0.05 13 14 15 A A A Frequencies -- 216.9733 245.2458 251.0598 Red. masses -- 2.6455 3.2763 1.9571 Frc consts -- 0.0734 0.1161 0.0727 IR Inten -- 11.4971 2.9946 6.5197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.04 -0.02 0.00 -0.00 -0.02 0.02 2 8 -0.05 0.08 0.07 0.02 -0.01 -0.05 -0.02 -0.01 -0.03 3 6 -0.00 0.10 0.02 0.02 0.04 0.04 -0.02 0.00 -0.05 4 8 0.01 0.10 0.02 0.06 -0.02 0.11 -0.01 0.01 -0.08 5 6 0.03 0.02 0.03 0.02 -0.01 -0.08 0.02 -0.02 0.05 6 6 0.00 -0.03 -0.02 0.02 0.02 -0.05 -0.01 -0.04 0.05 7 1 0.02 -0.04 -0.02 0.01 0.08 -0.04 -0.01 -0.06 0.05 8 8 -0.01 -0.03 -0.04 0.02 0.01 -0.03 -0.02 -0.02 0.03 9 6 -0.01 0.00 0.01 -0.05 -0.01 0.03 0.02 -0.01 -0.04 10 6 -0.01 0.01 0.01 -0.00 -0.01 0.02 0.02 -0.03 -0.02 11 6 -0.01 -0.03 -0.00 -0.00 -0.05 0.03 0.00 -0.03 -0.00 12 8 0.16 -0.07 -0.00 -0.10 -0.00 -0.02 -0.08 -0.02 0.00 13 1 0.24 -0.36 0.18 -0.16 0.22 -0.23 -0.11 0.12 -0.07 14 1 -0.03 -0.05 -0.01 -0.02 -0.07 0.02 0.03 -0.03 0.00 15 1 -0.03 0.03 0.01 -0.04 0.01 0.02 0.03 -0.07 -0.03 16 8 -0.03 -0.02 -0.02 0.20 0.14 0.01 0.07 0.04 0.04 17 1 -0.08 0.01 -0.02 0.46 0.05 -0.06 0.17 -0.01 0.03 18 1 -0.02 0.03 0.01 -0.11 0.02 0.02 0.05 -0.05 -0.03 19 8 -0.01 -0.00 0.01 -0.03 -0.09 0.06 0.00 0.04 -0.04 20 6 -0.02 0.00 0.00 -0.14 -0.04 0.02 0.10 0.03 -0.00 21 1 -0.02 0.01 -0.01 -0.14 -0.03 -0.06 0.09 0.03 0.07 22 1 -0.03 -0.01 0.01 -0.22 -0.03 0.10 0.15 0.02 -0.06 23 1 -0.01 0.00 0.00 -0.17 -0.03 -0.03 0.13 0.02 0.02 24 1 0.04 0.05 0.03 -0.11 -0.12 -0.13 0.12 0.02 0.07 25 1 0.10 -0.01 0.06 0.09 0.04 -0.20 -0.01 -0.05 0.10 26 6 -0.01 0.08 -0.02 0.01 0.03 0.01 -0.02 0.04 -0.00 27 6 0.00 0.02 -0.03 0.02 0.04 -0.01 -0.05 0.05 0.02 28 6 0.01 -0.07 -0.04 0.02 -0.00 -0.04 -0.03 0.01 0.05 29 6 0.01 -0.05 -0.04 -0.01 -0.01 -0.05 -0.01 -0.02 0.05 30 6 0.02 -0.10 -0.04 -0.02 -0.01 -0.04 -0.00 -0.00 0.03 31 6 0.00 -0.03 -0.03 -0.02 0.01 0.00 -0.01 0.02 0.00 32 1 0.00 -0.05 -0.02 -0.04 0.00 0.02 0.01 0.02 -0.01 33 1 0.02 -0.15 -0.04 -0.04 -0.03 -0.04 0.03 -0.01 0.04 34 8 -0.01 0.09 0.00 0.00 -0.00 -0.01 -0.02 -0.04 0.01 35 6 -0.05 -0.02 0.06 -0.08 -0.02 0.07 0.04 0.00 -0.07 36 1 -0.24 -0.28 0.35 -0.24 -0.16 0.20 -0.16 -0.27 0.22 37 1 0.16 -0.20 -0.24 0.02 -0.11 -0.07 0.43 -0.15 -0.34 38 1 -0.09 0.38 0.12 -0.08 0.21 0.16 -0.09 0.48 -0.14 39 1 0.02 -0.12 -0.04 0.03 -0.02 -0.05 -0.03 -0.03 0.05 40 1 0.01 0.03 -0.03 0.04 0.05 0.00 -0.08 0.07 0.01 41 1 0.04 0.08 0.03 0.01 0.11 0.04 -0.03 -0.03 -0.05 42 1 -0.09 -0.06 -0.01 0.07 -0.05 0.00 0.02 0.02 0.02 16 17 18 A A A Frequencies -- 268.5810 291.4667 300.1934 Red. masses -- 2.3871 3.8620 3.9444 Frc consts -- 0.1015 0.1933 0.2094 IR Inten -- 10.1906 2.0334 4.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.02 -0.05 0.01 0.01 0.00 -0.12 2 8 0.02 -0.07 -0.00 -0.03 -0.02 -0.05 0.05 0.00 0.08 3 6 0.01 -0.07 0.03 0.00 0.06 0.04 0.02 -0.06 0.05 4 8 0.01 -0.10 0.08 0.07 0.03 0.05 -0.03 0.01 -0.05 5 6 -0.04 -0.02 -0.08 0.06 -0.07 -0.12 -0.03 0.01 0.00 6 6 -0.00 0.04 -0.01 -0.05 -0.06 0.03 -0.03 -0.01 -0.04 7 1 -0.02 0.10 -0.01 -0.16 -0.02 0.02 -0.15 -0.13 -0.07 8 8 0.01 0.01 -0.01 -0.06 -0.04 0.12 -0.02 0.11 0.17 9 6 0.02 0.02 0.04 0.01 0.00 0.00 -0.05 -0.02 -0.06 10 6 -0.00 0.03 0.03 0.01 -0.04 -0.00 -0.02 0.02 -0.14 11 6 0.01 0.05 0.03 -0.02 -0.04 0.00 0.01 0.01 -0.15 12 8 0.03 0.07 -0.01 -0.09 -0.02 -0.02 -0.04 -0.09 0.03 13 1 0.02 0.08 -0.06 -0.13 0.12 -0.13 0.03 -0.24 0.39 14 1 -0.00 0.03 0.02 -0.00 -0.06 0.00 0.05 0.12 -0.13 15 1 -0.01 0.06 0.03 0.01 -0.05 -0.00 0.09 -0.05 -0.13 16 8 -0.11 -0.10 -0.04 -0.02 -0.06 0.01 -0.05 0.11 0.07 17 1 -0.27 -0.02 -0.05 0.00 -0.05 -0.03 -0.08 0.05 0.27 18 1 0.02 0.06 0.04 0.11 -0.07 0.01 -0.01 -0.19 -0.07 19 8 0.01 0.05 0.01 -0.05 0.25 -0.07 -0.02 -0.09 -0.03 20 6 -0.02 -0.01 -0.01 0.09 0.03 -0.01 0.04 -0.01 0.00 21 1 0.01 -0.06 -0.04 0.18 -0.15 0.06 0.01 0.03 0.08 22 1 -0.01 0.02 -0.00 0.28 0.08 -0.16 0.05 -0.01 -0.01 23 1 -0.09 -0.02 0.01 -0.04 -0.04 0.10 0.11 0.01 -0.03 24 1 -0.14 -0.13 -0.11 -0.00 -0.30 -0.17 -0.00 0.08 0.02 25 1 -0.04 0.05 -0.19 0.18 0.02 -0.31 -0.04 -0.03 0.07 26 6 0.01 -0.02 -0.00 0.02 0.07 0.06 0.04 -0.06 0.07 27 6 0.01 0.06 -0.01 0.07 0.01 0.02 0.09 0.01 0.03 28 6 0.01 0.07 -0.03 0.07 -0.05 -0.05 0.06 0.07 -0.06 29 6 0.02 0.02 -0.02 0.03 -0.02 -0.06 0.03 0.04 -0.07 30 6 -0.00 0.06 -0.02 -0.00 -0.06 -0.03 -0.02 0.05 -0.03 31 6 0.00 0.02 -0.00 -0.01 0.00 0.05 0.00 -0.01 0.06 32 1 0.00 0.02 -0.00 -0.04 0.00 0.08 -0.04 -0.03 0.09 33 1 -0.02 0.08 -0.02 -0.06 -0.10 -0.05 -0.10 0.06 -0.05 34 8 0.05 -0.08 -0.00 0.02 0.07 -0.03 0.06 -0.05 -0.04 35 6 0.01 -0.01 0.03 -0.07 -0.01 0.07 -0.06 -0.02 0.08 36 1 -0.28 -0.27 0.28 -0.02 0.08 -0.03 -0.24 -0.12 0.14 37 1 0.33 -0.15 -0.23 -0.28 0.03 0.15 -0.02 -0.07 -0.00 38 1 -0.08 0.48 0.06 0.03 -0.20 0.18 -0.03 0.16 0.20 39 1 0.01 0.05 -0.03 0.09 -0.05 -0.07 0.09 0.09 -0.08 40 1 0.02 0.07 -0.01 0.13 0.02 0.04 0.16 0.03 0.05 41 1 0.03 -0.03 0.03 -0.03 0.10 0.04 -0.01 -0.13 0.04 42 1 0.01 0.00 0.02 0.03 -0.03 0.01 -0.11 0.03 -0.14 19 20 21 A A A Frequencies -- 312.4380 354.6389 376.1249 Red. masses -- 3.4063 3.3713 4.1261 Frc consts -- 0.1959 0.2498 0.3439 IR Inten -- 1.6271 7.2875 16.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.06 0.04 0.03 -0.05 -0.02 -0.07 -0.08 2 8 0.07 0.00 -0.00 0.04 0.06 0.11 -0.00 -0.06 0.12 3 6 0.04 -0.03 -0.02 0.01 0.03 0.04 0.05 -0.05 0.02 4 8 0.02 0.04 -0.14 -0.01 0.02 0.11 0.15 -0.09 0.01 5 6 0.06 0.06 0.13 -0.02 0.01 -0.06 0.15 -0.08 0.04 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.05 0.09 -0.09 -0.07 7 1 0.09 -0.12 -0.02 -0.07 0.01 -0.07 0.07 -0.20 -0.08 8 8 -0.00 -0.06 -0.10 0.03 -0.01 0.07 0.06 0.08 0.03 9 6 -0.02 0.01 0.02 0.02 -0.05 0.00 0.02 0.09 0.03 10 6 0.06 -0.03 0.00 0.11 -0.07 -0.08 -0.07 0.12 -0.03 11 6 0.04 0.02 -0.03 0.08 0.01 -0.10 -0.04 0.01 -0.06 12 8 -0.03 0.01 0.03 -0.07 -0.01 -0.01 -0.05 -0.04 0.03 13 1 -0.07 0.15 -0.05 0.02 -0.18 0.51 -0.18 0.33 -0.45 14 1 0.02 0.07 -0.03 0.14 0.06 -0.09 -0.05 0.08 -0.05 15 1 0.08 -0.01 0.01 0.20 -0.11 -0.07 -0.04 0.17 -0.02 16 8 0.02 -0.09 -0.02 0.07 -0.07 0.04 -0.14 0.11 -0.01 17 1 -0.06 -0.06 -0.01 -0.03 -0.08 0.19 -0.17 0.11 0.04 18 1 -0.10 0.04 0.01 -0.01 -0.16 -0.01 0.01 0.07 0.03 19 8 -0.07 0.15 0.06 -0.03 0.12 0.04 0.03 0.04 0.04 20 6 -0.16 -0.04 0.02 -0.09 -0.04 0.01 -0.04 -0.01 0.00 21 1 -0.05 -0.23 -0.10 -0.01 -0.17 -0.08 -0.02 -0.03 -0.08 22 1 -0.11 0.02 0.04 -0.06 0.01 0.02 -0.07 -0.02 0.03 23 1 -0.38 -0.11 0.09 -0.25 -0.09 0.07 -0.09 -0.03 0.03 24 1 0.23 0.33 0.21 -0.15 -0.06 -0.09 0.17 0.02 0.06 25 1 -0.02 -0.08 0.39 0.04 0.05 -0.14 0.16 -0.14 0.13 26 6 0.05 -0.03 0.07 -0.03 -0.01 -0.10 -0.01 0.07 -0.06 27 6 0.05 0.00 0.06 -0.09 -0.02 -0.07 -0.05 0.02 -0.03 28 6 0.03 0.03 -0.00 -0.08 -0.01 0.03 -0.04 -0.04 0.03 29 6 -0.02 0.01 -0.02 -0.03 -0.00 0.05 -0.02 -0.05 0.04 30 6 -0.04 0.02 0.00 0.02 0.01 -0.00 0.02 -0.06 -0.00 31 6 -0.01 -0.01 0.06 -0.00 0.00 -0.10 -0.01 0.06 -0.06 32 1 -0.05 -0.03 0.10 0.04 0.01 -0.14 0.00 0.09 -0.08 33 1 -0.07 0.02 -0.01 0.10 0.02 0.02 0.09 -0.09 0.02 34 8 -0.02 -0.03 -0.03 -0.04 -0.01 0.06 -0.05 0.03 0.03 35 6 -0.09 -0.02 0.02 0.06 0.01 -0.04 0.00 0.01 -0.03 36 1 -0.17 -0.06 0.05 0.13 0.02 -0.04 0.08 0.03 -0.04 37 1 -0.08 -0.04 -0.01 0.13 0.02 -0.04 -0.00 0.02 -0.01 38 1 -0.06 0.05 0.09 -0.00 0.00 -0.15 -0.02 -0.06 -0.09 39 1 0.06 0.05 -0.03 -0.11 -0.02 0.06 -0.05 -0.04 0.04 40 1 0.08 0.01 0.07 -0.17 -0.03 -0.09 -0.11 -0.00 -0.05 41 1 -0.02 -0.12 -0.04 0.11 0.06 0.06 0.12 -0.13 0.02 42 1 0.03 0.03 -0.06 -0.07 0.02 -0.07 -0.17 -0.11 -0.11 22 23 24 A A A Frequencies -- 379.0079 398.8649 405.4599 Red. masses -- 1.7622 3.7353 2.7130 Frc consts -- 0.1491 0.3501 0.2628 IR Inten -- 82.9554 10.4220 13.1422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.07 -0.02 0.05 0.04 -0.05 -0.02 -0.10 2 8 0.00 -0.04 -0.06 -0.03 -0.10 -0.01 -0.05 -0.03 0.03 3 6 0.03 -0.02 -0.03 -0.03 -0.05 -0.01 -0.05 -0.04 0.01 4 8 0.08 -0.05 -0.01 -0.01 -0.07 -0.04 -0.05 -0.03 -0.03 5 6 0.07 -0.03 0.01 -0.04 0.00 -0.01 -0.05 0.00 0.02 6 6 0.03 0.01 0.07 -0.05 0.04 0.07 -0.03 -0.05 -0.11 7 1 0.10 0.06 0.09 -0.03 0.08 0.07 -0.07 -0.12 -0.12 8 8 0.00 0.01 -0.04 -0.04 -0.05 -0.01 0.02 -0.05 0.01 9 6 -0.02 0.02 -0.02 -0.01 -0.07 -0.06 0.08 0.02 0.10 10 6 -0.03 0.02 -0.01 0.09 -0.01 -0.13 0.03 0.03 0.10 11 6 -0.02 -0.00 0.01 0.11 0.10 -0.05 -0.03 0.04 -0.01 12 8 -0.05 0.05 -0.06 0.08 0.08 0.05 -0.09 0.08 -0.03 13 1 0.15 -0.47 0.77 0.02 0.24 -0.14 0.02 -0.18 0.50 14 1 0.03 -0.07 0.01 0.24 0.14 -0.01 -0.10 0.07 -0.02 15 1 -0.05 0.01 -0.02 0.14 -0.10 -0.12 0.06 0.12 0.11 16 8 -0.02 0.05 -0.00 0.02 0.01 0.03 0.05 -0.02 0.00 17 1 -0.08 0.04 0.08 -0.24 -0.03 0.45 0.29 0.03 -0.42 18 1 -0.05 0.02 -0.02 -0.07 -0.18 -0.08 0.13 0.11 0.11 19 8 -0.02 0.01 0.01 -0.02 -0.06 0.03 0.11 -0.00 0.01 20 6 -0.02 -0.00 0.01 -0.05 -0.03 0.02 0.02 0.00 -0.03 21 1 -0.02 0.00 0.01 -0.05 -0.03 -0.00 0.03 -0.00 -0.09 22 1 -0.01 -0.01 0.00 -0.08 -0.01 0.06 -0.03 0.01 0.02 23 1 -0.01 -0.01 0.02 -0.07 -0.02 -0.02 -0.01 0.00 -0.04 24 1 0.12 -0.09 0.01 -0.01 -0.05 -0.01 -0.06 0.17 0.04 25 1 0.04 0.01 -0.04 -0.12 0.05 -0.05 -0.08 -0.08 0.16 26 6 0.02 0.02 0.00 -0.04 0.14 0.03 -0.04 0.04 0.03 27 6 0.00 0.01 0.02 0.00 0.07 0.01 0.01 0.02 -0.00 28 6 0.00 -0.01 0.02 0.02 -0.03 -0.02 0.01 0.00 -0.04 29 6 -0.01 -0.01 0.01 0.04 -0.11 -0.02 0.04 -0.04 -0.04 30 6 0.00 -0.01 0.00 0.02 -0.15 0.00 0.00 -0.07 -0.00 31 6 0.00 0.01 -0.00 -0.04 0.17 0.03 -0.03 0.07 0.04 32 1 -0.00 0.01 0.01 -0.07 0.28 0.03 -0.04 0.13 0.03 33 1 0.02 -0.01 0.01 0.00 -0.24 -0.01 -0.05 -0.12 -0.02 34 8 -0.03 0.00 -0.01 0.02 0.09 -0.01 0.05 0.04 -0.00 35 6 -0.03 -0.01 -0.01 0.01 0.01 0.02 0.04 0.01 0.03 36 1 -0.03 -0.00 -0.01 0.07 0.03 0.01 0.05 0.01 0.03 37 1 -0.04 -0.00 -0.01 -0.08 0.00 0.02 0.00 0.00 0.02 38 1 -0.03 -0.02 -0.01 0.04 -0.07 0.04 0.05 -0.01 0.04 39 1 0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.03 -0.04 40 1 -0.01 0.00 0.01 0.03 0.07 0.02 0.06 0.01 0.02 41 1 0.01 -0.01 -0.03 -0.03 -0.10 -0.01 -0.07 -0.09 0.00 42 1 0.08 0.06 0.08 -0.04 0.15 0.05 -0.13 -0.12 -0.12 25 26 27 A A A Frequencies -- 426.1631 445.2514 448.0422 Red. masses -- 3.3727 1.4922 3.9205 Frc consts -- 0.3609 0.1743 0.4637 IR Inten -- 0.0672 103.6409 10.3238 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.02 0.02 -0.03 -0.00 0.09 -0.01 0.02 2 8 0.05 0.03 -0.01 0.01 0.01 -0.00 0.09 -0.03 0.02 3 6 0.03 0.00 -0.01 -0.01 0.00 -0.01 0.06 -0.07 -0.02 4 8 -0.02 0.01 0.01 -0.03 0.00 -0.01 -0.04 -0.07 -0.01 5 6 -0.02 0.02 -0.00 -0.03 -0.00 0.01 -0.09 0.09 0.00 6 6 0.02 0.03 -0.01 0.01 -0.00 -0.03 0.01 0.11 -0.04 7 1 0.02 0.04 -0.00 0.01 -0.02 -0.03 -0.01 0.13 -0.04 8 8 0.01 0.07 0.00 0.02 0.04 -0.00 0.02 0.15 0.03 9 6 -0.03 0.02 -0.01 0.01 0.04 0.03 -0.05 0.03 -0.02 10 6 -0.04 -0.03 0.03 -0.01 -0.01 0.06 -0.03 -0.07 0.03 11 6 -0.02 -0.06 0.03 -0.02 -0.05 0.03 0.01 -0.09 0.03 12 8 -0.00 -0.06 -0.02 -0.04 -0.03 -0.05 -0.00 -0.10 -0.02 13 1 -0.01 -0.07 -0.05 -0.04 -0.03 -0.01 0.00 -0.11 -0.00 14 1 -0.06 -0.10 0.02 -0.10 -0.09 0.01 -0.02 -0.13 0.01 15 1 -0.06 -0.03 0.03 -0.06 0.04 0.05 -0.03 -0.09 0.03 16 8 -0.01 -0.03 -0.01 0.08 -0.02 -0.06 -0.02 -0.10 0.02 17 1 0.01 -0.02 -0.06 -0.54 -0.04 0.78 0.27 -0.05 -0.48 18 1 -0.02 0.05 -0.00 0.03 0.10 0.04 -0.05 0.06 -0.02 19 8 -0.03 0.01 -0.02 0.03 0.01 0.00 -0.05 0.00 -0.03 20 6 0.02 0.01 0.00 0.01 0.01 -0.01 0.02 0.01 0.00 21 1 0.01 0.02 0.04 0.01 0.02 -0.02 0.01 0.02 0.07 22 1 0.04 0.00 -0.03 -0.00 -0.00 -0.00 0.06 0.01 -0.04 23 1 0.04 0.01 0.01 0.02 0.01 -0.01 0.05 0.01 0.01 24 1 -0.05 0.03 -0.00 -0.04 0.05 0.02 -0.13 0.22 0.02 25 1 -0.02 0.02 -0.00 -0.03 -0.03 0.05 -0.18 0.05 0.10 26 6 0.03 -0.02 -0.01 -0.01 0.01 0.01 0.03 0.07 -0.01 27 6 0.04 -0.20 0.00 -0.00 0.03 0.00 -0.02 0.20 0.02 28 6 -0.04 0.22 0.02 0.01 -0.02 -0.01 0.05 -0.13 0.05 29 6 -0.01 -0.00 0.02 0.01 -0.02 -0.01 0.02 -0.13 0.04 30 6 0.05 -0.19 0.00 -0.01 0.00 0.00 0.03 -0.00 0.02 31 6 -0.03 0.20 -0.01 -0.01 0.00 0.01 0.03 0.07 -0.01 32 1 -0.08 0.44 -0.01 -0.01 0.01 0.01 0.02 0.11 -0.01 33 1 0.11 -0.35 0.01 -0.02 0.02 -0.00 0.06 0.10 0.04 34 8 -0.02 -0.01 -0.01 0.01 0.01 -0.00 -0.06 0.06 -0.03 35 6 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.08 -0.01 -0.03 36 1 -0.06 -0.05 0.03 0.01 0.01 0.00 -0.04 0.02 -0.04 37 1 0.02 -0.04 -0.06 -0.01 0.00 0.01 -0.17 -0.01 -0.01 38 1 -0.04 0.07 -0.01 0.01 -0.01 0.01 -0.04 -0.09 0.01 39 1 -0.08 0.43 0.02 0.01 -0.03 -0.01 0.05 -0.14 0.05 40 1 0.07 -0.43 -0.00 0.00 0.07 0.01 -0.09 0.37 0.01 41 1 0.04 0.02 -0.00 -0.02 -0.01 -0.01 0.09 -0.09 -0.02 42 1 0.09 -0.03 0.02 0.03 -0.08 -0.01 0.10 -0.06 0.01 28 29 30 A A A Frequencies -- 468.0340 490.5283 517.9661 Red. masses -- 4.2533 4.1418 4.4042 Frc consts -- 0.5489 0.5872 0.6962 IR Inten -- 0.3220 0.2278 2.2398 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.06 -0.01 0.02 -0.02 0.14 -0.01 -0.08 2 8 0.03 0.06 -0.05 0.02 -0.08 0.00 0.17 0.11 0.03 3 6 -0.09 0.01 -0.00 0.05 -0.05 0.04 0.05 0.02 0.03 4 8 -0.05 0.00 -0.04 0.14 -0.03 0.00 -0.05 0.06 0.00 5 6 -0.02 -0.10 0.02 0.10 0.18 -0.01 0.00 -0.19 0.02 6 6 0.10 0.01 0.12 -0.01 0.09 -0.08 -0.02 -0.16 0.00 7 1 0.25 0.04 0.14 -0.13 0.11 -0.10 -0.02 -0.30 -0.01 8 8 0.08 0.11 -0.06 -0.01 -0.01 0.07 -0.09 -0.04 -0.03 9 6 0.04 0.06 -0.04 -0.08 -0.06 -0.00 -0.08 0.01 0.00 10 6 0.00 -0.00 -0.06 -0.05 -0.05 0.05 -0.02 0.03 0.07 11 6 0.01 -0.08 -0.04 -0.03 0.01 0.06 0.04 0.06 0.05 12 8 -0.03 -0.13 0.00 0.05 0.04 -0.01 0.01 0.15 0.01 13 1 -0.05 -0.06 -0.03 0.07 -0.07 -0.03 0.04 0.08 0.13 14 1 0.08 -0.10 -0.04 -0.13 0.01 0.04 -0.04 0.10 0.05 15 1 0.04 -0.05 -0.05 -0.11 -0.06 0.04 -0.04 0.08 0.06 16 8 -0.07 -0.02 0.02 0.05 -0.02 -0.01 -0.01 0.00 -0.02 17 1 0.12 0.00 -0.27 0.03 -0.04 0.08 -0.05 0.03 -0.06 18 1 -0.05 0.05 -0.05 -0.02 -0.07 0.01 -0.06 0.09 0.02 19 8 0.05 0.05 0.07 -0.13 -0.00 -0.08 -0.10 -0.07 -0.06 20 6 -0.06 -0.01 0.02 0.04 0.02 -0.00 0.02 0.01 -0.00 21 1 -0.03 -0.05 -0.12 0.02 0.03 0.17 -0.01 0.04 0.17 22 1 -0.12 -0.03 0.07 0.15 0.03 -0.11 0.10 0.03 -0.06 23 1 -0.14 -0.04 0.05 0.13 0.03 0.00 0.12 0.04 -0.04 24 1 0.05 -0.26 0.01 0.10 0.42 0.04 0.02 -0.34 -0.00 25 1 -0.05 -0.01 -0.12 0.02 0.06 0.21 0.17 -0.16 -0.09 26 6 -0.09 -0.02 0.06 -0.02 0.00 0.02 0.04 -0.10 -0.00 27 6 -0.04 0.02 0.00 -0.03 -0.02 0.00 -0.01 0.08 0.00 28 6 -0.05 -0.02 -0.13 -0.07 -0.01 -0.09 -0.01 -0.01 -0.02 29 6 0.01 -0.03 -0.10 -0.06 0.00 -0.07 -0.01 -0.15 -0.02 30 6 -0.10 -0.02 -0.05 -0.10 -0.02 -0.09 -0.03 -0.01 -0.04 31 6 -0.11 -0.00 0.07 -0.10 -0.03 -0.00 -0.04 0.05 -0.02 32 1 -0.15 0.02 0.10 -0.16 -0.07 0.06 -0.11 0.26 0.01 33 1 -0.25 -0.03 -0.11 -0.18 -0.06 -0.12 -0.07 0.20 -0.04 34 8 0.09 0.03 0.09 0.01 -0.00 0.14 -0.03 0.04 0.06 35 6 0.18 0.04 0.07 0.16 0.03 0.05 0.04 0.01 0.01 36 1 0.25 0.05 0.07 0.28 0.06 0.06 0.12 0.02 0.03 37 1 0.24 0.05 0.07 0.29 0.05 0.06 0.07 0.01 0.00 38 1 0.12 0.02 -0.04 0.06 0.01 -0.14 -0.01 -0.01 -0.08 39 1 -0.02 0.00 -0.15 -0.00 -0.01 -0.15 -0.02 0.19 -0.05 40 1 0.05 0.08 0.04 0.02 -0.04 0.01 -0.06 0.29 0.00 41 1 -0.18 0.01 -0.02 0.01 -0.08 0.04 0.04 0.03 0.03 42 1 0.13 0.15 0.09 -0.02 -0.07 -0.04 0.18 -0.06 -0.07 31 32 33 A A A Frequencies -- 550.9109 569.1252 578.0263 Red. masses -- 3.4376 4.1988 3.4394 Frc consts -- 0.6147 0.8013 0.6771 IR Inten -- 5.9119 23.0033 25.4785 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.01 -0.04 -0.11 0.08 0.02 -0.12 0.04 2 8 0.01 -0.06 -0.01 -0.05 -0.14 -0.06 -0.04 0.02 -0.03 3 6 0.03 0.04 0.01 0.07 0.04 0.04 -0.04 0.03 -0.02 4 8 -0.02 0.04 -0.01 -0.01 0.16 0.01 -0.03 0.01 0.00 5 6 -0.02 -0.06 0.01 0.00 0.12 -0.03 -0.00 -0.02 0.01 6 6 -0.06 -0.07 -0.03 -0.11 0.00 -0.02 0.05 -0.06 -0.14 7 1 -0.06 -0.11 -0.04 -0.14 0.10 -0.01 -0.00 -0.07 -0.15 8 8 -0.08 0.15 -0.01 -0.07 -0.00 -0.01 0.09 0.06 0.07 9 6 -0.04 0.10 -0.03 0.05 0.06 0.01 0.04 -0.08 -0.13 10 6 0.08 0.02 -0.00 0.06 0.07 -0.06 -0.05 -0.06 -0.12 11 6 0.12 -0.02 0.04 0.09 -0.06 0.00 0.00 -0.03 0.20 12 8 -0.03 0.06 -0.01 -0.05 -0.05 -0.02 0.04 0.15 -0.03 13 1 -0.03 0.14 0.12 -0.07 0.09 0.02 0.07 -0.00 0.00 14 1 0.24 -0.05 0.06 0.29 -0.14 0.03 0.14 -0.11 0.21 15 1 0.12 0.00 0.00 0.12 0.09 -0.05 -0.25 -0.30 -0.17 16 8 -0.01 -0.09 0.01 -0.07 0.02 0.01 -0.05 0.04 0.02 17 1 -0.06 -0.01 -0.13 -0.10 0.05 -0.04 0.07 -0.02 0.04 18 1 -0.09 0.15 -0.04 0.03 0.05 0.00 -0.01 -0.30 -0.15 19 8 -0.00 -0.08 0.00 0.12 -0.02 0.06 0.01 0.06 0.04 20 6 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.04 -0.00 0.04 21 1 -0.02 0.01 0.02 0.01 -0.01 -0.15 -0.02 -0.03 -0.07 22 1 -0.03 0.00 0.04 -0.10 -0.02 0.08 -0.07 -0.03 0.05 23 1 0.02 0.01 -0.05 -0.06 -0.01 -0.04 -0.10 -0.04 0.09 24 1 0.00 -0.03 0.02 -0.01 0.16 -0.02 -0.06 0.21 0.04 25 1 0.08 -0.10 0.05 0.11 0.07 0.03 0.04 -0.15 0.20 26 6 -0.01 0.19 0.00 0.11 -0.13 -0.01 -0.03 -0.04 0.01 27 6 0.02 -0.03 0.01 0.05 0.01 0.02 -0.02 -0.01 -0.01 28 6 0.01 -0.02 -0.01 0.02 0.04 0.00 -0.02 0.01 -0.00 29 6 -0.07 0.18 -0.01 -0.04 -0.16 -0.01 0.04 -0.03 0.00 30 6 -0.01 -0.02 -0.03 -0.02 0.03 -0.08 -0.00 0.01 0.04 31 6 -0.00 -0.03 -0.01 0.00 0.00 -0.04 -0.00 -0.00 0.03 32 1 0.03 -0.36 0.02 -0.11 0.24 0.01 0.01 0.07 0.00 33 1 0.07 -0.37 -0.03 -0.03 0.33 -0.06 -0.04 0.08 0.03 34 8 -0.02 -0.05 0.04 -0.08 0.01 0.10 0.03 0.01 -0.04 35 6 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 36 1 0.03 0.02 -0.02 0.12 0.02 0.03 -0.04 -0.01 0.00 37 1 0.07 0.02 0.03 0.09 0.01 -0.01 -0.05 -0.01 -0.01 38 1 -0.02 -0.00 -0.05 -0.06 -0.00 -0.13 0.03 0.01 0.06 39 1 0.11 -0.37 -0.03 0.03 0.35 -0.06 -0.06 0.08 0.02 40 1 0.08 -0.33 0.01 -0.01 0.24 0.02 -0.02 0.05 0.00 41 1 0.06 0.01 0.02 0.13 0.10 0.06 -0.06 0.05 -0.03 42 1 0.08 -0.19 0.01 0.01 -0.15 0.08 0.10 -0.44 0.02 34 35 36 A A A Frequencies -- 598.3202 630.1205 649.2749 Red. masses -- 4.8587 5.5525 5.5513 Frc consts -- 1.0248 1.2989 1.3788 IR Inten -- 12.6810 9.0750 4.0441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.01 -0.14 0.04 -0.04 -0.05 0.04 -0.06 2 8 -0.09 -0.06 -0.01 -0.16 0.08 0.04 -0.03 -0.03 -0.01 3 6 -0.08 0.02 0.05 -0.02 0.04 -0.10 0.02 -0.02 0.03 4 8 0.12 0.05 0.01 0.05 -0.12 0.00 -0.02 0.00 -0.03 5 6 0.15 -0.00 0.02 0.01 -0.10 0.02 -0.01 -0.05 0.02 6 6 -0.01 -0.00 0.02 -0.00 -0.01 0.02 -0.00 -0.01 0.04 7 1 0.01 -0.03 0.02 0.04 -0.10 0.01 0.04 -0.09 0.03 8 8 -0.05 0.18 -0.00 -0.02 0.17 0.01 -0.00 0.08 -0.00 9 6 -0.07 0.11 -0.02 0.01 0.04 -0.09 0.03 -0.00 -0.08 10 6 0.08 -0.01 0.04 0.02 -0.09 0.00 -0.05 -0.08 0.00 11 6 0.06 0.02 -0.04 -0.09 0.07 -0.02 -0.11 0.05 0.00 12 8 -0.01 0.02 0.01 0.04 0.06 0.03 0.03 0.04 0.01 13 1 -0.01 0.08 0.05 0.05 -0.05 -0.09 0.05 -0.10 -0.08 14 1 0.08 0.05 -0.03 -0.19 0.14 -0.02 -0.27 0.12 -0.02 15 1 0.18 -0.01 0.06 -0.02 -0.26 -0.01 -0.15 -0.24 -0.03 16 8 0.08 -0.14 0.01 0.12 -0.12 0.02 0.06 -0.04 0.00 17 1 -0.01 -0.06 -0.09 0.12 -0.12 0.01 0.11 -0.08 0.04 18 1 -0.12 0.21 -0.02 -0.06 0.03 -0.11 -0.01 -0.03 -0.10 19 8 -0.06 -0.07 -0.03 0.03 -0.01 0.03 0.06 0.02 0.04 20 6 -0.00 -0.01 0.00 -0.02 -0.00 0.02 -0.01 0.00 0.02 21 1 -0.02 0.02 0.10 -0.01 0.00 -0.05 -0.00 -0.00 -0.10 22 1 0.03 0.02 -0.01 -0.07 -0.02 0.06 -0.08 -0.02 0.06 23 1 0.06 0.02 -0.05 -0.05 -0.01 0.02 -0.07 -0.02 0.04 24 1 0.23 -0.02 0.03 0.04 -0.17 0.01 0.04 -0.17 0.00 25 1 0.20 -0.02 0.03 -0.03 -0.05 -0.04 -0.01 0.01 -0.08 26 6 -0.11 -0.13 -0.02 0.11 -0.02 0.06 0.03 0.01 -0.08 27 6 -0.09 -0.05 -0.09 0.04 -0.03 0.16 0.23 0.05 -0.19 28 6 -0.06 0.03 0.01 -0.02 0.03 -0.04 0.27 0.05 0.11 29 6 0.12 -0.09 0.03 -0.07 -0.08 -0.06 -0.02 -0.01 0.08 30 6 -0.02 0.03 0.14 0.10 0.05 -0.19 -0.17 -0.03 0.13 31 6 -0.05 -0.04 0.02 0.17 -0.00 0.04 -0.23 -0.05 -0.15 32 1 0.03 0.18 -0.08 0.05 0.09 0.13 -0.21 -0.04 -0.17 33 1 -0.10 0.27 0.13 0.07 0.21 -0.19 -0.04 -0.01 0.17 34 8 0.11 0.04 -0.14 -0.11 -0.01 0.10 -0.05 -0.01 0.09 35 6 0.00 0.00 0.01 -0.03 -0.01 -0.03 0.02 0.00 0.03 36 1 -0.13 -0.04 0.01 0.08 0.01 -0.01 0.09 0.02 0.04 37 1 -0.14 -0.03 -0.02 0.08 0.01 -0.03 0.09 0.01 0.04 38 1 0.11 0.03 0.21 -0.12 -0.01 -0.18 -0.04 -0.01 -0.07 39 1 -0.25 0.25 0.14 0.10 0.23 -0.18 0.24 0.05 0.13 40 1 -0.13 0.13 -0.09 0.07 0.08 0.17 0.16 0.03 -0.22 41 1 -0.11 0.03 0.05 -0.02 0.03 -0.11 0.04 -0.03 0.03 42 1 -0.11 0.03 -0.02 -0.26 0.06 -0.05 -0.09 0.11 -0.06 37 38 39 A A A Frequencies -- 681.1658 707.3644 739.2223 Red. masses -- 4.0752 6.1396 4.5191 Frc consts -- 1.1140 1.8100 1.4550 IR Inten -- 18.6939 7.1848 1.7341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.10 -0.03 -0.04 -0.00 0.05 0.01 -0.03 2 8 -0.09 0.18 0.01 -0.12 -0.21 -0.04 0.07 -0.04 0.01 3 6 -0.04 0.08 -0.16 -0.08 0.00 0.09 0.02 0.00 0.02 4 8 0.05 -0.18 0.00 -0.16 0.16 -0.03 -0.01 -0.01 -0.02 5 6 -0.03 -0.02 -0.02 -0.01 -0.06 0.04 -0.05 -0.01 0.00 6 6 0.04 0.01 -0.07 0.21 0.02 -0.00 -0.01 0.00 0.01 7 1 0.00 0.11 -0.06 0.42 -0.02 0.02 -0.02 -0.03 0.01 8 8 0.04 -0.04 0.02 0.28 0.04 0.01 -0.02 -0.02 -0.01 9 6 -0.04 0.01 0.10 -0.03 -0.08 0.11 0.01 -0.01 -0.01 10 6 0.10 0.09 -0.01 0.02 0.03 0.04 -0.03 -0.02 0.01 11 6 0.13 -0.04 -0.01 0.04 0.03 -0.06 -0.01 -0.00 0.01 12 8 -0.03 -0.03 -0.01 -0.00 0.03 0.02 0.00 -0.00 -0.00 13 1 -0.05 0.15 0.07 -0.01 0.08 0.06 0.01 -0.02 0.01 14 1 0.40 -0.13 0.03 0.06 0.07 -0.05 -0.08 0.02 -0.01 15 1 0.27 0.26 0.03 0.15 0.20 0.07 -0.07 -0.03 -0.00 16 8 -0.03 0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.01 17 1 -0.12 0.06 -0.05 -0.02 0.02 -0.01 0.02 -0.00 0.01 18 1 -0.01 0.04 0.11 -0.01 -0.04 0.12 0.01 -0.01 -0.01 19 8 -0.10 -0.03 -0.06 -0.21 0.00 -0.11 0.02 0.01 0.01 20 6 0.00 -0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 -0.00 21 1 -0.01 -0.00 0.16 -0.04 -0.01 0.31 0.01 0.00 -0.04 22 1 0.11 0.04 -0.09 0.18 0.05 -0.16 -0.02 -0.01 0.01 23 1 0.09 0.02 -0.05 0.11 0.02 0.02 -0.01 -0.00 0.01 24 1 -0.08 0.23 0.02 -0.05 -0.23 0.01 -0.04 -0.03 -0.00 25 1 -0.15 -0.10 0.17 0.02 0.03 -0.13 -0.06 0.01 -0.02 26 6 0.01 0.02 -0.01 0.00 0.02 0.00 -0.06 0.33 -0.00 27 6 0.11 -0.02 -0.02 0.06 -0.00 -0.02 0.01 -0.15 0.01 28 6 0.10 0.05 0.03 0.05 0.02 -0.01 -0.05 0.14 0.00 29 6 -0.00 -0.06 0.01 -0.01 -0.03 0.00 0.06 -0.29 -0.00 30 6 -0.08 0.01 0.04 0.06 0.03 -0.05 -0.03 0.15 0.00 31 6 -0.07 -0.05 -0.01 0.07 -0.00 -0.02 0.03 -0.16 -0.00 32 1 -0.10 -0.01 0.01 0.08 0.00 -0.03 0.07 -0.40 0.00 33 1 -0.10 0.13 0.04 0.10 0.07 -0.03 -0.08 0.37 0.00 34 8 -0.02 0.00 0.03 -0.06 -0.01 0.06 0.01 0.04 -0.01 35 6 0.01 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 0.00 36 1 0.04 0.01 0.02 0.03 0.01 -0.01 0.01 -0.00 0.02 37 1 0.04 0.00 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.02 38 1 -0.02 0.00 -0.03 -0.08 -0.01 -0.10 0.02 0.01 0.02 39 1 0.10 0.18 0.01 0.08 0.07 -0.04 -0.11 0.40 0.01 40 1 0.10 0.03 -0.02 0.09 0.01 -0.01 0.05 -0.40 0.00 41 1 -0.09 0.09 -0.18 -0.02 -0.00 0.10 0.06 -0.06 0.02 42 1 -0.01 -0.17 0.08 -0.14 -0.00 -0.01 0.07 0.04 -0.02 40 41 42 A A A Frequencies -- 804.7727 823.3905 847.9043 Red. masses -- 4.8276 1.3024 1.6299 Frc consts -- 1.8422 0.5202 0.6904 IR Inten -- 1.5519 13.8768 52.9457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.01 2 8 -0.04 -0.04 0.01 0.01 -0.01 0.00 0.02 -0.02 0.01 3 6 0.15 0.04 -0.10 -0.00 0.01 0.00 0.00 0.02 0.01 4 8 -0.04 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 5 6 -0.05 -0.01 0.02 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 6 6 0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.09 -0.04 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 8 8 0.05 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.01 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 11 6 -0.02 0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.02 0.00 -0.00 0.01 0.00 0.00 0.01 14 1 -0.04 0.05 -0.03 -0.01 0.00 -0.00 -0.02 0.01 -0.00 15 1 0.03 0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.00 0.00 16 8 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.00 0.00 -0.01 22 1 0.02 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.10 -0.16 -0.01 -0.00 0.00 0.00 -0.02 -0.01 0.00 25 1 -0.02 0.07 -0.13 -0.02 -0.00 0.00 -0.04 0.00 -0.00 26 6 0.15 0.02 -0.04 -0.01 0.03 0.00 -0.02 0.09 0.00 27 6 -0.08 -0.02 0.26 0.01 -0.07 -0.01 0.00 -0.03 -0.01 28 6 -0.03 -0.02 0.19 0.02 -0.11 -0.00 0.01 -0.05 -0.01 29 6 -0.05 0.01 0.00 -0.01 0.05 0.00 -0.02 0.13 -0.00 30 6 -0.11 -0.03 -0.11 -0.01 0.04 0.00 0.02 -0.11 0.01 31 6 -0.14 -0.03 -0.14 -0.01 0.04 0.00 0.02 -0.10 0.01 32 1 -0.36 -0.05 0.04 0.05 -0.24 0.00 -0.11 0.59 -0.00 33 1 -0.05 -0.00 -0.09 0.06 -0.32 0.00 -0.14 0.70 0.00 34 8 0.14 0.03 -0.16 0.00 -0.01 0.00 0.00 -0.03 0.00 35 6 0.11 0.02 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.05 -0.02 0.05 -0.00 -0.01 0.01 -0.00 -0.01 0.00 37 1 -0.05 -0.01 0.05 0.01 -0.01 -0.01 0.01 -0.00 -0.00 38 1 0.23 0.05 0.30 -0.01 0.04 -0.00 -0.01 0.01 -0.00 39 1 0.03 0.05 0.14 -0.15 0.74 0.00 -0.05 0.23 -0.00 40 1 -0.34 -0.01 0.18 -0.09 0.47 -0.00 -0.03 0.15 -0.00 41 1 0.32 0.06 -0.07 0.00 -0.01 0.00 0.01 -0.01 0.01 42 1 -0.12 -0.03 -0.02 0.01 0.01 -0.00 0.02 0.01 -0.01 43 44 45 A A A Frequencies -- 892.7728 937.0024 940.6668 Red. masses -- 3.3812 1.4237 2.1537 Frc consts -- 1.5878 0.7365 1.1228 IR Inten -- 11.5058 3.4098 9.9987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.04 0.01 0.01 0.03 -0.02 0.06 0.14 2 8 -0.01 -0.03 0.03 0.02 -0.03 0.01 0.02 -0.03 -0.02 3 6 0.20 0.03 -0.20 0.01 0.07 0.01 0.07 0.03 -0.01 4 8 -0.01 0.02 0.02 0.01 -0.01 -0.02 -0.02 0.03 0.01 5 6 -0.05 0.06 0.05 -0.02 -0.04 -0.01 -0.01 -0.14 -0.06 6 6 0.01 -0.00 0.04 -0.00 -0.00 -0.01 -0.01 -0.02 -0.08 7 1 0.09 -0.15 0.03 -0.02 0.07 -0.01 -0.07 0.31 -0.05 8 8 0.03 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.04 -0.01 9 6 0.01 -0.01 -0.00 -0.00 -0.02 0.02 -0.00 -0.05 0.08 10 6 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.03 -0.03 11 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.06 0.04 -0.08 12 8 0.00 0.02 0.01 0.00 0.00 0.01 0.01 0.01 0.03 13 1 0.00 0.01 -0.01 0.01 -0.00 0.01 0.02 -0.08 -0.05 14 1 -0.04 0.05 -0.02 -0.02 0.02 -0.02 -0.01 0.05 -0.07 15 1 0.01 0.00 0.01 -0.00 0.00 0.00 0.06 0.03 -0.01 16 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 17 1 0.01 -0.01 0.01 0.03 -0.02 0.02 0.09 -0.06 0.05 18 1 0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.03 0.07 19 8 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 20 6 -0.01 -0.00 0.01 0.01 0.00 -0.02 0.03 0.00 -0.06 21 1 -0.01 -0.00 0.02 0.01 0.00 -0.02 0.03 -0.00 -0.03 22 1 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.05 23 1 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.02 -0.00 -0.04 24 1 -0.11 -0.29 -0.03 -0.03 0.08 0.01 -0.09 0.32 0.01 25 1 -0.02 0.26 -0.29 -0.03 -0.10 0.09 0.20 -0.44 0.37 26 6 0.05 -0.00 -0.03 0.00 0.02 -0.00 0.03 -0.01 -0.01 27 6 -0.00 -0.00 -0.08 0.02 -0.12 -0.01 -0.01 0.05 -0.01 28 6 -0.08 -0.01 -0.14 -0.03 0.09 -0.01 -0.02 -0.04 -0.03 29 6 0.02 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 30 6 -0.06 -0.01 0.19 -0.00 0.01 0.01 -0.02 -0.00 0.05 31 6 0.01 0.01 0.17 0.00 0.00 0.01 0.00 0.00 0.03 32 1 0.03 -0.00 0.17 -0.01 0.03 0.01 -0.00 -0.02 0.04 33 1 -0.27 -0.08 0.12 0.00 -0.07 0.01 -0.06 0.01 0.03 34 8 -0.02 -0.00 0.03 -0.00 0.01 -0.00 -0.00 -0.00 0.00 35 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 36 1 0.03 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 37 1 0.03 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 38 1 -0.05 -0.01 -0.07 0.00 -0.02 -0.00 -0.00 0.01 -0.01 39 1 -0.13 -0.05 -0.10 0.09 -0.53 -0.01 -0.08 0.18 -0.02 40 1 0.05 0.02 -0.07 -0.16 0.77 -0.00 0.05 -0.30 -0.02 41 1 0.51 0.08 -0.15 0.04 0.03 0.01 0.18 0.06 0.01 42 1 -0.12 -0.14 -0.06 0.01 0.07 0.03 -0.01 0.26 0.16 46 47 48 A A A Frequencies -- 961.9009 964.0263 984.6383 Red. masses -- 1.3674 3.7815 3.9842 Frc consts -- 0.7454 2.0706 2.2759 IR Inten -- 0.7172 23.2663 37.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.03 0.03 0.05 -0.02 -0.07 -0.05 2 8 0.00 -0.02 0.01 0.02 -0.00 -0.01 0.02 -0.05 0.01 3 6 -0.01 0.04 0.01 0.04 0.01 0.03 0.03 0.31 0.20 4 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.12 -0.10 -0.14 5 6 -0.01 0.00 0.01 -0.03 -0.04 -0.05 -0.16 -0.02 0.00 6 6 0.00 0.01 0.01 -0.02 -0.04 -0.01 0.00 0.01 0.06 7 1 0.01 -0.02 0.01 -0.10 0.10 -0.01 0.07 -0.08 0.06 8 8 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.03 -0.03 9 6 -0.02 -0.01 0.02 0.20 0.01 -0.15 0.04 -0.06 0.03 10 6 -0.02 -0.02 -0.00 0.09 0.11 0.06 -0.03 -0.02 0.02 11 6 0.01 -0.01 -0.01 -0.06 0.06 0.03 0.02 -0.01 -0.01 12 8 0.00 0.01 0.00 -0.03 -0.07 -0.03 0.00 0.02 0.00 13 1 0.00 0.03 0.02 -0.03 -0.08 -0.05 -0.00 0.08 0.07 14 1 0.01 0.00 -0.00 -0.19 0.02 -0.01 -0.01 0.01 -0.02 15 1 -0.02 -0.00 -0.00 0.02 -0.01 0.04 -0.03 0.02 0.02 16 8 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.02 -0.01 17 1 0.03 -0.02 0.02 -0.20 0.14 -0.14 0.04 -0.02 0.02 18 1 -0.04 -0.00 0.02 0.40 0.01 -0.12 0.06 -0.03 0.03 19 8 0.01 0.01 0.02 -0.03 -0.04 -0.17 -0.00 0.01 -0.01 20 6 0.02 0.00 -0.03 -0.13 -0.02 0.26 -0.00 0.00 0.01 21 1 0.02 0.00 -0.04 -0.13 -0.01 0.29 -0.00 -0.00 0.02 22 1 0.01 -0.00 -0.02 -0.07 -0.00 0.20 0.00 0.00 0.00 23 1 0.01 -0.00 -0.02 -0.06 0.00 0.20 -0.00 -0.00 0.02 24 1 0.00 -0.02 0.00 -0.06 0.20 -0.01 -0.03 -0.01 0.02 25 1 -0.06 0.03 -0.02 0.02 -0.18 0.17 -0.62 0.08 -0.01 26 6 -0.00 0.01 0.00 0.02 0.01 -0.00 0.04 -0.09 0.01 27 6 -0.00 0.02 0.00 -0.00 0.00 -0.01 -0.02 0.05 -0.02 28 6 0.00 -0.01 0.00 -0.02 -0.00 -0.02 -0.04 -0.02 -0.03 29 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 30 6 -0.02 0.10 -0.00 -0.01 0.03 0.02 0.02 -0.02 0.02 31 6 0.02 -0.12 -0.00 0.01 -0.04 0.01 -0.01 0.05 -0.03 32 1 -0.14 0.72 -0.01 -0.06 0.26 0.01 0.05 -0.28 -0.03 33 1 0.13 -0.62 -0.00 0.03 -0.21 0.02 0.05 0.14 0.04 34 8 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 35 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 37 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 39 1 -0.01 0.03 0.00 -0.03 -0.01 -0.01 -0.11 0.08 0.00 40 1 0.02 -0.10 0.00 -0.01 0.01 -0.01 0.06 -0.31 -0.02 41 1 -0.01 0.03 0.00 0.08 0.02 0.04 -0.00 0.24 0.18 42 1 0.00 -0.01 -0.01 0.02 0.12 0.06 -0.01 -0.07 -0.05 49 50 51 A A A Frequencies -- 992.7818 1008.8816 1029.4493 Red. masses -- 5.1211 5.4616 3.6475 Frc consts -- 2.9739 3.2753 2.2775 IR Inten -- 126.3359 226.3416 53.6186 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.00 -0.06 -0.07 0.05 -0.06 0.03 -0.00 2 8 0.06 -0.17 0.14 0.04 0.01 -0.04 0.09 -0.07 0.03 3 6 -0.18 0.24 -0.24 0.05 0.04 0.09 -0.04 0.11 -0.05 4 8 -0.08 -0.03 0.06 -0.04 -0.02 -0.03 -0.04 -0.03 -0.00 5 6 0.12 0.04 -0.07 -0.05 0.03 -0.08 0.07 -0.03 0.04 6 6 0.01 -0.03 0.03 0.10 -0.08 0.03 0.00 0.05 -0.04 7 1 -0.07 0.12 0.03 0.16 0.08 0.06 -0.00 -0.01 -0.04 8 8 0.01 -0.05 0.04 0.13 -0.19 0.14 -0.03 0.04 -0.01 9 6 -0.04 0.07 -0.11 -0.25 0.27 -0.20 -0.01 -0.15 -0.06 10 6 -0.11 -0.07 0.12 0.05 0.11 -0.02 0.15 0.16 0.02 11 6 0.12 0.00 -0.09 -0.12 0.00 -0.04 -0.08 0.10 0.13 12 8 0.02 -0.00 0.00 -0.00 0.04 0.03 -0.04 -0.09 -0.06 13 1 -0.02 0.29 0.25 0.02 -0.18 -0.16 -0.03 -0.17 -0.11 14 1 -0.16 0.07 -0.13 -0.14 0.06 -0.04 -0.21 0.03 0.09 15 1 -0.24 -0.17 0.08 0.12 -0.06 -0.02 0.12 0.11 0.02 16 8 -0.03 0.03 -0.04 0.07 -0.08 0.04 0.04 -0.02 0.03 17 1 0.05 -0.02 0.01 -0.22 0.11 -0.17 -0.34 0.25 -0.26 18 1 0.06 0.15 -0.09 -0.32 0.15 -0.20 -0.23 -0.39 -0.11 19 8 0.04 0.00 -0.03 0.03 -0.02 0.06 -0.04 0.00 0.10 20 6 -0.01 0.00 0.07 0.03 -0.00 -0.04 0.04 0.00 -0.12 21 1 -0.00 0.01 -0.07 0.03 0.02 -0.18 0.04 -0.00 -0.07 22 1 -0.06 -0.03 0.09 -0.02 -0.02 -0.01 0.02 0.01 -0.08 23 1 -0.07 -0.01 0.06 -0.01 0.00 -0.08 0.03 -0.00 -0.10 24 1 0.00 0.21 -0.04 -0.14 0.29 -0.05 0.05 -0.15 0.02 25 1 0.09 -0.07 0.10 -0.22 -0.06 0.12 0.03 0.03 -0.05 26 6 -0.03 -0.06 -0.02 0.02 0.01 0.00 -0.02 -0.02 -0.00 27 6 0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.06 28 6 0.07 0.01 0.05 -0.03 -0.01 -0.03 0.03 0.01 0.07 29 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 30 6 -0.01 -0.01 -0.04 0.00 0.00 0.03 -0.01 -0.00 -0.07 31 6 0.00 0.03 0.04 -0.00 -0.00 -0.01 0.02 0.01 0.07 32 1 0.02 -0.14 0.05 -0.02 0.02 -0.01 -0.04 -0.03 0.14 33 1 -0.10 0.05 -0.06 0.04 0.00 0.04 -0.15 -0.02 -0.12 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 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 36 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 1 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 39 1 0.10 0.08 0.02 -0.04 -0.01 -0.02 -0.05 0.00 0.14 40 1 0.02 -0.19 0.01 0.01 0.01 0.00 -0.10 -0.06 -0.09 41 1 -0.07 0.13 -0.21 0.08 0.03 0.09 0.02 0.02 -0.04 42 1 0.03 0.23 0.01 -0.02 0.04 0.07 0.04 -0.14 -0.01 52 53 54 A A A Frequencies -- 1033.0536 1039.8999 1078.0634 Red. masses -- 2.9149 4.6557 6.0449 Frc consts -- 1.8328 2.9663 4.1393 IR Inten -- 9.1321 3.9587 91.0595 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.13 -0.13 0.04 0.09 -0.07 0.01 2 8 -0.02 -0.02 0.02 0.21 -0.02 0.01 -0.03 -0.00 0.02 3 6 -0.03 0.01 -0.02 -0.08 0.09 -0.03 -0.00 -0.03 -0.06 4 8 -0.02 -0.00 0.01 -0.12 -0.08 0.02 0.06 0.04 0.02 5 6 0.03 -0.02 0.01 0.16 0.12 -0.02 -0.07 0.02 -0.03 6 6 -0.00 0.03 -0.02 0.02 -0.03 0.03 -0.00 -0.03 0.05 7 1 -0.02 0.00 -0.02 0.03 -0.00 0.04 0.01 0.05 0.06 8 8 -0.01 0.00 0.01 -0.05 0.04 -0.04 -0.00 0.03 -0.02 9 6 -0.02 -0.05 -0.05 0.08 0.03 0.15 0.01 -0.06 -0.02 10 6 0.04 0.03 0.06 -0.01 0.02 -0.19 0.04 0.03 0.03 11 6 0.04 0.03 0.05 -0.18 -0.03 -0.05 -0.06 -0.04 -0.07 12 8 -0.01 -0.05 -0.03 0.01 0.08 0.05 0.00 0.05 0.04 13 1 -0.03 0.06 0.05 0.06 -0.33 -0.22 0.02 -0.06 -0.04 14 1 -0.07 0.00 0.02 0.10 0.00 0.01 -0.22 0.02 -0.08 15 1 -0.05 -0.02 0.04 0.23 0.16 -0.13 0.12 0.06 0.04 16 8 -0.00 0.01 -0.00 0.04 -0.05 0.04 -0.00 0.01 -0.00 17 1 -0.12 0.10 -0.09 0.15 -0.13 0.11 -0.09 0.07 -0.06 18 1 -0.09 -0.13 -0.07 0.14 0.12 0.16 -0.03 -0.11 -0.03 19 8 -0.01 0.00 0.04 -0.00 -0.01 -0.06 -0.01 0.01 0.01 20 6 0.02 0.00 -0.04 -0.03 -0.01 0.04 0.00 -0.00 -0.01 21 1 0.02 0.00 -0.06 -0.04 -0.01 0.16 0.00 -0.01 -0.01 22 1 -0.01 -0.00 -0.01 0.05 0.03 -0.01 0.00 0.00 -0.01 23 1 -0.01 -0.00 -0.03 0.05 0.01 0.01 0.00 -0.00 -0.01 24 1 0.02 -0.04 0.01 0.11 -0.03 -0.04 -0.06 0.13 -0.01 25 1 0.06 -0.03 0.01 -0.00 0.20 -0.11 0.00 -0.03 0.04 26 6 0.04 0.00 -0.00 -0.03 0.01 0.01 -0.02 -0.01 0.01 27 6 0.01 0.00 0.18 0.00 -0.00 0.07 -0.05 -0.01 0.08 28 6 -0.05 -0.01 -0.18 0.01 0.00 -0.05 0.02 0.00 0.03 29 6 0.01 0.00 -0.00 0.01 0.00 -0.00 0.22 0.04 -0.02 30 6 0.01 0.00 0.19 0.01 0.00 0.04 -0.00 0.00 -0.06 31 6 -0.06 -0.01 -0.17 -0.03 -0.01 -0.07 -0.12 -0.02 -0.06 32 1 0.13 0.02 -0.35 0.06 0.02 -0.16 -0.24 -0.04 0.04 33 1 0.36 0.07 0.31 0.15 0.04 0.09 -0.26 -0.06 -0.17 34 8 0.00 0.00 0.01 0.01 0.00 0.01 0.22 0.04 0.27 35 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.26 -0.05 -0.27 36 1 0.02 0.01 -0.00 0.00 0.00 -0.01 -0.19 -0.06 -0.20 37 1 0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.20 -0.02 -0.20 38 1 -0.04 -0.01 -0.04 -0.02 -0.00 -0.02 -0.20 -0.04 -0.18 39 1 0.20 0.04 -0.40 0.10 0.03 -0.13 -0.09 -0.02 0.14 40 1 0.27 0.04 0.27 0.11 0.02 0.11 -0.09 -0.02 0.07 41 1 -0.06 -0.00 -0.03 -0.16 -0.08 -0.06 -0.02 0.02 -0.06 42 1 -0.00 0.03 -0.02 0.06 -0.27 0.04 0.10 -0.00 0.02 55 56 57 A A A Frequencies -- 1079.6907 1088.8858 1115.1990 Red. masses -- 3.9719 4.5371 4.5916 Frc consts -- 2.7280 3.1695 3.3645 IR Inten -- 90.1804 19.2515 466.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.15 -0.02 -0.18 -0.10 0.02 -0.13 -0.02 0.14 2 8 -0.07 0.01 0.04 0.05 0.12 -0.09 0.16 -0.01 -0.01 3 6 -0.04 -0.05 -0.05 0.09 -0.04 0.12 -0.10 -0.05 -0.10 4 8 0.06 0.04 0.04 -0.16 -0.09 -0.00 0.19 0.10 0.00 5 6 -0.07 0.07 -0.09 0.16 0.07 -0.07 -0.18 -0.01 0.12 6 6 0.02 -0.06 0.13 -0.02 -0.05 0.05 -0.08 -0.02 -0.10 7 1 0.02 0.11 0.16 0.01 0.09 0.07 0.04 -0.13 -0.10 8 8 -0.03 0.06 -0.04 0.01 0.08 -0.02 0.06 0.01 0.01 9 6 0.04 -0.12 -0.04 0.02 -0.15 -0.12 -0.04 -0.08 -0.07 10 6 0.10 0.04 0.05 -0.07 0.02 0.20 -0.14 0.11 0.07 11 6 -0.12 -0.11 -0.12 0.11 -0.06 -0.12 0.00 -0.02 -0.13 12 8 0.00 0.11 0.08 0.02 0.03 0.03 0.02 0.02 0.04 13 1 0.04 -0.13 -0.07 -0.04 0.47 0.30 -0.01 0.17 0.10 14 1 -0.44 0.03 -0.15 0.09 -0.17 -0.13 0.22 -0.18 -0.11 15 1 0.25 0.12 0.08 -0.07 0.06 0.20 -0.01 0.23 0.11 16 8 -0.01 0.03 -0.01 0.00 0.02 -0.02 0.07 -0.06 0.03 17 1 -0.19 0.15 -0.12 -0.10 0.07 -0.05 -0.07 0.02 -0.03 18 1 -0.06 -0.21 -0.06 -0.03 -0.19 -0.13 0.07 -0.18 -0.07 19 8 -0.02 0.01 0.03 -0.01 0.02 0.04 0.04 0.02 -0.02 20 6 0.01 -0.00 -0.03 0.03 0.01 -0.02 0.01 0.01 0.04 21 1 0.01 -0.01 0.00 0.04 -0.01 -0.14 0.04 -0.01 -0.17 22 1 0.00 0.01 -0.02 -0.06 -0.03 0.03 -0.07 -0.04 0.08 23 1 0.01 0.00 -0.03 -0.07 -0.02 0.03 -0.09 -0.01 0.06 24 1 -0.02 0.32 -0.04 0.16 0.11 -0.05 -0.24 -0.27 0.05 25 1 -0.05 -0.05 0.11 0.03 0.03 0.04 0.10 0.13 -0.18 26 6 -0.03 -0.01 0.00 0.03 0.04 0.01 -0.07 -0.01 0.03 27 6 0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.00 0.00 28 6 0.02 0.00 -0.00 -0.03 -0.01 -0.00 0.04 0.01 0.00 29 6 -0.07 -0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 0.01 30 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 31 6 0.04 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 32 1 0.13 0.02 -0.08 -0.08 0.01 0.07 0.08 0.02 -0.10 33 1 0.10 0.02 0.05 0.00 0.01 -0.01 0.14 0.03 0.03 34 8 -0.08 -0.01 -0.09 0.01 0.00 0.01 -0.01 -0.00 -0.02 35 6 0.08 0.02 0.09 -0.01 -0.00 -0.02 0.01 0.00 0.02 36 1 0.07 0.02 0.07 -0.02 -0.01 -0.01 0.02 0.00 0.02 37 1 0.07 0.01 0.07 -0.02 -0.00 -0.01 0.02 0.01 0.02 38 1 0.06 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 39 1 0.10 0.02 -0.08 -0.12 -0.03 0.07 0.12 0.02 -0.07 40 1 0.06 0.01 0.01 -0.01 0.04 -0.03 0.03 0.01 0.02 41 1 -0.13 0.02 -0.05 0.09 -0.10 0.10 -0.25 -0.08 -0.11 42 1 0.22 0.01 0.01 -0.24 0.05 0.02 -0.13 -0.10 0.11 58 59 60 A A A Frequencies -- 1122.4178 1138.8220 1145.6145 Red. masses -- 5.4701 3.7578 1.3343 Frc consts -- 4.0602 2.8714 1.0318 IR Inten -- 184.5582 95.9524 4.5216 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.09 -0.03 0.06 0.01 0.02 -0.00 0.02 2 8 -0.05 -0.01 -0.03 0.02 -0.02 0.00 -0.00 -0.01 0.01 3 6 0.01 -0.00 0.02 0.00 0.05 0.01 -0.01 -0.00 -0.04 4 8 -0.03 0.01 -0.03 -0.02 -0.03 -0.03 0.00 0.00 0.01 5 6 0.02 -0.01 0.08 0.06 -0.06 0.11 -0.01 0.02 -0.00 6 6 0.40 0.10 -0.16 -0.12 0.11 -0.10 0.01 -0.02 -0.00 7 1 0.48 0.04 -0.12 -0.18 0.14 -0.11 0.02 -0.04 -0.00 8 8 -0.33 -0.05 0.10 0.06 -0.01 0.02 -0.01 0.00 -0.00 9 6 0.03 -0.03 -0.05 -0.12 -0.02 -0.03 0.01 0.01 0.00 10 6 -0.02 -0.01 0.05 0.19 -0.14 0.07 -0.00 -0.00 -0.00 11 6 -0.03 -0.00 -0.10 -0.06 -0.16 -0.03 -0.00 0.03 -0.00 12 8 0.01 0.02 0.03 -0.00 0.09 0.07 -0.00 -0.01 -0.01 13 1 0.01 0.04 0.04 0.05 -0.27 -0.19 -0.00 0.00 0.00 14 1 0.01 -0.06 -0.10 -0.08 -0.22 -0.03 -0.03 0.04 -0.01 15 1 0.11 0.02 0.07 0.45 0.03 0.11 -0.02 -0.03 -0.01 16 8 -0.00 0.01 -0.01 -0.09 0.10 -0.07 0.00 -0.00 -0.00 17 1 -0.02 0.02 -0.02 -0.09 0.10 -0.04 0.01 -0.01 0.00 18 1 0.05 0.13 -0.04 -0.03 0.11 -0.01 -0.00 0.00 0.00 19 8 0.02 0.00 -0.02 0.06 0.03 -0.07 -0.01 -0.00 0.01 20 6 0.03 -0.02 0.04 0.00 -0.03 0.08 -0.00 0.00 -0.01 21 1 0.01 0.05 -0.16 -0.01 0.03 -0.12 -0.00 -0.00 0.02 22 1 -0.18 -0.00 0.26 -0.10 0.01 0.20 0.01 0.00 -0.02 23 1 -0.07 0.02 -0.08 -0.00 0.05 -0.15 0.01 -0.00 0.01 24 1 -0.22 -0.14 0.00 0.05 -0.34 0.07 -0.04 0.01 -0.01 25 1 -0.07 0.15 -0.16 0.14 0.04 -0.09 0.04 0.02 -0.02 26 6 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.02 0.00 0.04 27 6 -0.00 0.00 0.00 0.01 0.00 -0.01 0.06 0.01 -0.05 28 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.07 -0.01 -0.02 29 6 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.04 30 6 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.05 0.01 -0.04 31 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.06 -0.01 0.00 32 1 0.02 0.00 -0.02 -0.09 -0.02 0.07 -0.43 -0.08 0.32 33 1 -0.03 -0.01 -0.01 0.10 0.02 0.02 0.56 0.11 0.14 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 0.00 -0.02 36 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.06 -0.02 -0.01 37 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.06 0.00 -0.01 38 1 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.07 0.01 0.08 39 1 -0.02 -0.00 0.02 -0.08 -0.02 0.05 -0.34 -0.07 0.21 40 1 0.01 0.00 0.01 0.07 0.00 0.00 0.36 0.07 0.04 41 1 0.01 0.01 0.02 0.02 -0.00 0.01 -0.06 -0.01 -0.04 42 1 -0.03 -0.27 0.04 -0.05 0.02 -0.00 0.03 -0.01 0.02 61 62 63 A A A Frequencies -- 1149.6972 1161.8902 1180.5365 Red. masses -- 3.4224 2.7833 1.3973 Frc consts -- 2.6653 2.2138 1.1474 IR Inten -- 18.7337 21.9641 6.6599 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 -0.15 0.09 0.19 0.03 -0.01 -0.01 -0.00 2 8 -0.06 -0.00 0.03 -0.08 -0.04 0.02 0.01 0.00 -0.00 3 6 0.01 0.01 0.00 0.02 0.04 0.03 -0.00 0.00 -0.00 4 8 -0.04 0.00 0.00 -0.04 -0.06 -0.02 0.00 0.00 -0.01 5 6 0.05 -0.13 0.03 0.03 0.08 -0.00 0.01 -0.02 0.03 6 6 -0.03 0.22 0.05 -0.01 -0.12 -0.09 0.01 0.04 -0.02 7 1 -0.17 0.54 0.06 -0.01 -0.54 -0.14 -0.03 0.13 -0.02 8 8 -0.00 -0.04 -0.02 -0.00 0.01 -0.01 -0.02 -0.02 0.01 9 6 -0.06 -0.04 -0.00 0.02 -0.02 -0.01 0.03 0.03 -0.01 10 6 -0.14 0.16 -0.08 -0.06 0.11 -0.05 0.03 -0.00 0.01 11 6 0.00 -0.09 0.00 -0.02 -0.17 0.01 -0.00 -0.04 -0.02 12 8 0.01 0.03 0.01 0.01 0.05 0.04 0.00 0.02 0.02 13 1 0.00 0.07 0.05 0.03 -0.07 -0.02 0.00 0.03 0.02 14 1 0.10 -0.05 0.02 0.11 -0.31 0.02 -0.10 -0.07 -0.04 15 1 -0.11 0.34 -0.04 -0.07 0.22 -0.04 -0.03 -0.13 -0.02 16 8 0.08 -0.09 0.07 0.04 -0.05 0.05 -0.01 0.01 -0.01 17 1 -0.07 0.00 -0.04 -0.13 0.06 -0.07 -0.05 0.04 -0.03 18 1 0.10 -0.17 0.01 0.02 -0.10 -0.01 0.04 -0.01 -0.01 19 8 0.06 0.02 -0.06 -0.00 -0.00 0.00 0.01 -0.07 0.03 20 6 0.01 0.01 0.07 -0.00 0.01 -0.00 -0.05 0.11 -0.03 21 1 0.04 0.00 -0.19 0.01 -0.02 -0.01 0.12 -0.22 0.03 22 1 -0.08 -0.03 0.11 0.01 -0.01 -0.04 0.26 -0.15 -0.56 23 1 -0.08 -0.01 0.05 -0.02 -0.02 0.07 -0.13 -0.15 0.63 24 1 0.16 -0.04 0.07 -0.02 -0.08 -0.04 -0.05 -0.06 0.02 25 1 0.04 -0.19 0.14 0.03 0.15 -0.12 0.04 0.00 -0.02 26 6 0.03 0.00 -0.01 0.03 -0.01 -0.01 -0.00 -0.00 0.00 27 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 28 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 30 6 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 31 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.11 -0.02 0.10 -0.02 -0.01 0.03 0.01 0.00 -0.01 33 1 0.07 0.01 0.03 -0.04 -0.01 -0.01 -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 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 36 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 -0.08 -0.02 0.04 -0.04 -0.01 0.02 -0.00 -0.00 0.00 40 1 0.05 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 41 1 0.06 0.06 0.02 0.09 0.01 0.03 -0.01 -0.01 -0.00 42 1 0.07 -0.20 -0.16 0.08 0.50 0.06 -0.05 0.00 -0.01 64 65 66 A A A Frequencies -- 1185.0406 1186.2173 1202.7699 Red. masses -- 1.2707 2.6154 1.6602 Frc consts -- 1.0514 2.1683 1.4151 IR Inten -- 0.7560 20.6675 82.3146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.16 -0.04 0.12 0.04 -0.04 0.04 2 8 0.00 -0.00 0.00 -0.08 0.02 -0.00 -0.01 0.01 -0.01 3 6 -0.00 0.00 -0.00 0.03 0.02 0.05 0.02 0.02 0.02 4 8 0.00 0.00 0.00 -0.04 -0.06 -0.03 -0.01 -0.03 -0.03 5 6 -0.00 -0.00 -0.00 0.05 0.05 0.04 0.02 -0.00 0.08 6 6 0.00 0.00 0.00 -0.09 -0.02 -0.04 -0.05 0.04 -0.05 7 1 0.00 0.00 0.00 -0.15 -0.16 -0.07 -0.15 0.19 -0.05 8 8 -0.00 -0.00 0.00 0.04 0.01 -0.01 0.02 -0.03 0.01 9 6 0.00 0.00 0.00 -0.06 -0.04 -0.02 0.08 0.07 -0.01 10 6 0.00 0.00 -0.00 -0.06 -0.01 0.04 -0.01 0.04 -0.02 11 6 0.00 -0.00 0.00 -0.04 0.18 -0.09 0.00 -0.02 -0.06 12 8 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.01 0.01 0.02 13 1 0.00 0.00 0.00 0.00 -0.18 -0.12 -0.01 0.18 0.13 14 1 -0.00 -0.00 0.00 0.08 0.25 -0.07 -0.33 -0.05 -0.13 15 1 -0.00 -0.00 -0.00 0.17 0.11 0.09 -0.23 -0.24 -0.08 16 8 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 0.01 17 1 -0.00 0.00 -0.00 0.08 -0.06 0.05 -0.02 0.01 -0.02 18 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 -0.07 -0.03 19 8 -0.00 -0.00 0.00 0.03 -0.01 -0.03 -0.03 0.01 0.05 20 6 -0.00 -0.00 -0.00 0.01 0.05 0.03 -0.03 -0.06 -0.06 21 1 -0.00 0.00 0.00 0.10 -0.07 -0.23 -0.15 0.09 0.39 22 1 0.00 0.00 -0.00 -0.01 -0.10 -0.07 0.07 0.14 0.03 23 1 0.00 0.00 -0.00 -0.14 -0.05 0.23 0.21 0.06 -0.27 24 1 -0.00 0.00 -0.00 0.11 -0.20 0.01 -0.12 -0.19 0.02 25 1 -0.00 -0.00 0.00 0.09 0.13 -0.09 0.18 0.07 -0.08 26 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.02 27 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 29 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 31 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 32 1 -0.00 0.00 0.00 0.09 0.02 -0.09 0.15 0.02 -0.15 33 1 -0.00 0.01 0.00 -0.09 -0.02 -0.04 -0.14 -0.03 -0.06 34 8 -0.01 0.06 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 35 6 0.03 -0.13 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 36 1 -0.45 0.09 -0.49 -0.01 0.00 -0.01 -0.02 -0.01 -0.00 37 1 0.38 0.25 0.50 0.00 0.00 0.00 -0.03 -0.00 -0.00 38 1 -0.05 0.26 0.00 -0.00 0.00 -0.01 0.02 0.00 0.02 39 1 -0.00 0.02 0.00 -0.04 -0.01 0.04 -0.13 -0.03 0.12 40 1 0.00 -0.00 -0.00 0.05 0.01 0.02 0.20 0.04 0.07 41 1 -0.00 0.00 -0.00 -0.02 0.05 0.04 -0.02 -0.01 0.00 42 1 -0.00 0.00 -0.00 0.38 -0.44 0.12 0.04 -0.05 0.04 67 68 69 A A A Frequencies -- 1208.7357 1218.5212 1234.8981 Red. masses -- 1.2182 1.3891 1.4801 Frc consts -- 1.0486 1.2152 1.3299 IR Inten -- 14.1691 7.8692 27.2137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.00 -0.00 0.00 0.00 0.05 -0.01 2 8 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 3 6 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 4 8 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.03 5 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.04 -0.04 6 6 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.05 0.01 7 1 0.05 -0.02 0.02 -0.00 -0.00 -0.00 -0.15 -0.18 -0.03 8 8 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 9 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.06 0.00 -0.08 10 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.05 -0.01 0.06 11 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.03 -0.00 -0.04 12 8 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.02 13 1 0.00 -0.05 -0.04 -0.00 0.00 0.00 0.02 -0.22 -0.16 14 1 0.09 0.02 0.05 -0.01 -0.00 -0.00 0.52 -0.12 0.04 15 1 0.04 0.07 0.01 -0.00 -0.00 -0.00 0.15 0.01 0.10 16 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 17 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 18 1 -0.01 0.02 0.01 0.00 -0.00 0.00 0.01 0.14 -0.08 19 8 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.06 20 6 0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.05 -0.03 -0.05 21 1 0.04 -0.02 -0.11 -0.00 0.00 0.01 -0.11 0.00 0.35 22 1 -0.03 -0.04 0.01 0.00 0.00 -0.00 0.14 0.10 -0.13 23 1 -0.06 -0.01 0.06 0.00 0.00 -0.00 0.17 0.02 -0.06 24 1 -0.02 0.07 -0.01 0.01 -0.00 0.00 0.31 0.03 0.03 25 1 -0.02 -0.03 0.03 0.00 0.00 -0.00 -0.26 -0.06 0.07 26 6 -0.02 -0.00 0.01 0.01 0.00 0.00 0.02 0.01 -0.01 27 6 0.05 0.01 0.02 -0.00 0.00 -0.02 0.01 0.00 0.00 28 6 -0.04 -0.01 0.02 0.00 0.00 -0.03 -0.01 -0.00 -0.00 29 6 0.02 0.00 0.01 -0.07 -0.01 0.04 -0.00 0.00 -0.00 30 6 -0.03 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.01 31 6 0.02 0.00 -0.04 0.03 0.01 0.01 0.00 0.00 0.00 32 1 0.28 0.05 -0.29 0.05 0.01 -0.01 -0.02 -0.00 0.02 33 1 -0.36 -0.07 -0.14 -0.01 -0.00 0.01 -0.05 -0.01 -0.01 34 8 -0.03 -0.01 0.01 -0.01 -0.00 0.06 -0.00 -0.00 0.00 35 6 0.03 0.01 -0.01 0.08 0.02 -0.11 0.00 0.00 -0.00 36 1 -0.08 -0.03 -0.00 -0.38 -0.16 -0.04 -0.00 -0.00 -0.00 37 1 -0.09 -0.00 -0.01 -0.41 0.00 -0.04 -0.01 0.00 -0.00 38 1 0.08 0.01 0.08 0.45 0.09 0.56 0.01 0.00 0.00 39 1 -0.37 -0.07 0.30 0.21 0.04 -0.21 -0.04 -0.01 0.02 40 1 0.53 0.11 0.18 -0.08 -0.02 -0.05 0.03 0.01 0.01 41 1 0.04 0.00 -0.02 -0.02 -0.00 0.00 0.01 0.09 0.01 42 1 -0.06 0.07 -0.02 0.01 -0.01 0.00 0.02 -0.29 -0.05 70 71 72 A A A Frequencies -- 1246.7309 1248.5748 1252.0145 Red. masses -- 2.0153 2.1005 1.2735 Frc consts -- 1.8456 1.9293 1.1762 IR Inten -- 27.5430 113.7480 2.1821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.00 0.01 0.03 0.00 0.03 0.05 2 8 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.01 3 6 -0.08 -0.02 0.01 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 4 8 0.00 0.01 0.02 -0.01 0.00 0.01 -0.00 0.02 0.04 5 6 -0.00 0.01 0.00 -0.00 0.00 -0.03 -0.01 -0.03 -0.04 6 6 0.00 -0.00 -0.00 0.02 -0.02 -0.02 -0.02 0.03 -0.03 7 1 0.06 -0.03 -0.00 0.20 -0.12 -0.00 -0.02 -0.22 -0.06 8 8 -0.00 0.00 -0.00 -0.03 0.02 -0.00 0.01 -0.01 -0.00 9 6 -0.03 -0.01 0.01 -0.14 -0.06 0.02 0.02 0.03 0.03 10 6 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.03 0.01 -0.03 11 6 -0.00 0.01 -0.00 0.01 0.02 0.02 -0.01 -0.01 -0.02 12 8 0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.02 -0.00 0.01 13 1 -0.01 0.10 0.07 -0.02 0.22 0.15 -0.01 0.20 0.14 14 1 -0.15 -0.02 -0.03 -0.30 -0.00 -0.04 -0.35 -0.16 -0.11 15 1 -0.01 0.01 -0.01 0.01 0.14 -0.01 -0.10 -0.12 -0.07 16 8 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 17 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 18 1 -0.03 -0.06 0.01 -0.16 -0.21 0.00 0.02 -0.04 0.03 19 8 0.03 0.01 -0.01 0.17 0.04 -0.05 -0.04 -0.02 -0.01 20 6 -0.02 -0.00 0.01 -0.13 -0.03 0.04 0.05 0.01 0.01 21 1 -0.02 -0.01 0.05 -0.14 -0.04 0.44 0.06 0.01 -0.20 22 1 0.04 0.01 -0.04 0.31 0.11 -0.29 -0.11 -0.06 0.11 23 1 0.04 0.01 -0.00 0.28 0.06 -0.04 -0.12 -0.02 0.02 24 1 0.02 -0.01 0.00 0.20 0.02 0.00 0.56 -0.04 0.05 25 1 0.00 0.01 -0.01 -0.14 0.00 0.01 -0.40 -0.01 0.04 26 6 0.24 0.05 -0.02 -0.04 -0.01 -0.00 -0.00 0.00 -0.01 27 6 0.04 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.00 0.01 28 6 -0.08 -0.01 -0.04 0.01 0.00 0.01 -0.00 -0.00 0.01 29 6 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 30 6 -0.04 -0.01 0.06 0.01 0.00 -0.01 0.00 -0.00 0.00 31 6 0.04 0.01 -0.03 -0.01 -0.00 0.01 0.00 -0.00 0.01 32 1 -0.08 -0.01 0.08 0.02 0.01 -0.02 -0.01 0.00 0.01 33 1 -0.34 -0.07 -0.04 0.04 0.01 0.00 -0.01 -0.00 -0.00 34 8 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 39 1 -0.28 -0.06 0.13 0.04 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.32 -0.06 -0.15 0.09 0.02 0.04 0.07 0.02 0.03 41 1 -0.68 -0.13 -0.08 0.17 0.06 0.03 0.09 0.16 0.03 42 1 0.01 -0.07 0.02 -0.03 -0.03 0.02 -0.08 -0.24 0.01 73 74 75 A A A Frequencies -- 1273.9514 1298.8962 1303.9479 Red. masses -- 1.1950 4.8668 1.2706 Frc consts -- 1.1427 4.8378 1.2729 IR Inten -- 64.2691 306.7628 38.9280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 0.00 -0.00 0.01 0.02 -0.08 0.02 2 8 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.05 0.00 -0.03 -0.01 -0.02 -0.01 4 8 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.02 5 6 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.02 6 6 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.03 -0.02 -0.08 7 1 -0.12 -0.02 -0.01 0.01 -0.01 -0.01 0.20 0.29 -0.03 8 8 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.01 -0.00 0.02 9 6 0.03 -0.01 -0.08 -0.00 -0.00 -0.00 0.02 0.01 -0.03 10 6 0.02 -0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.02 11 6 -0.02 -0.01 0.03 0.02 -0.01 0.00 0.05 -0.02 0.02 12 8 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 13 1 -0.01 0.18 0.14 0.00 -0.07 -0.05 0.02 -0.27 -0.17 14 1 -0.26 -0.04 -0.01 -0.03 0.07 0.01 -0.02 0.39 0.06 15 1 0.14 0.65 0.04 -0.06 0.04 -0.01 -0.07 0.20 0.02 16 8 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 17 1 0.39 -0.29 0.27 0.00 -0.00 0.00 0.10 -0.08 0.08 18 1 -0.07 0.26 -0.09 -0.00 -0.02 -0.00 0.11 -0.09 -0.02 19 8 -0.02 -0.01 0.03 0.01 0.00 -0.00 -0.01 -0.00 0.02 20 6 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 21 1 0.00 -0.02 0.01 -0.00 0.00 0.01 -0.01 0.00 0.04 22 1 0.01 0.01 -0.03 0.01 0.00 -0.00 0.00 0.01 -0.00 23 1 0.00 -0.01 0.02 0.01 0.00 -0.00 0.01 -0.00 -0.00 24 1 -0.09 0.01 -0.01 0.12 -0.01 0.01 0.38 -0.14 0.06 25 1 0.03 -0.01 0.01 -0.09 -0.00 0.01 -0.27 0.11 -0.07 26 6 -0.00 -0.00 0.00 -0.04 -0.01 0.10 0.01 0.01 -0.00 27 6 -0.00 -0.00 0.00 -0.15 -0.03 0.05 0.01 0.00 -0.00 28 6 0.00 0.00 0.00 0.15 0.03 -0.12 -0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 0.36 0.07 0.04 -0.02 -0.00 -0.00 30 6 0.00 0.00 -0.00 0.03 0.01 -0.04 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.04 -0.01 -0.11 0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.42 -0.08 0.23 0.02 0.01 -0.01 33 1 0.00 0.00 0.00 -0.11 -0.02 -0.10 0.01 0.00 0.01 34 8 -0.00 -0.00 0.00 -0.26 -0.05 -0.00 0.01 0.00 0.00 35 6 0.00 0.00 0.00 0.13 0.03 0.07 -0.01 -0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.30 -0.06 -0.02 0.01 0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.30 -0.06 -0.02 0.01 0.00 0.00 38 1 0.00 0.00 0.00 0.06 0.01 -0.02 -0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 -0.12 -0.02 0.12 -0.01 -0.00 0.00 40 1 0.00 -0.00 0.00 -0.33 -0.06 0.01 -0.00 0.00 -0.01 41 1 0.01 -0.02 0.00 -0.01 0.08 -0.04 -0.07 0.12 -0.00 42 1 -0.01 -0.08 -0.01 -0.17 0.04 -0.01 -0.11 0.45 0.05 76 77 78 A A A Frequencies -- 1329.4547 1338.4449 1344.7302 Red. masses -- 1.2180 1.2100 1.2940 Frc consts -- 1.2684 1.2771 1.3787 IR Inten -- 25.3340 5.6843 13.4227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.04 0.00 0.04 -0.01 0.02 0.01 0.02 2 8 -0.01 0.00 0.02 0.00 -0.01 0.01 0.01 0.00 -0.01 3 6 -0.04 0.00 0.01 0.03 0.01 -0.00 -0.03 -0.01 0.02 4 8 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 5 6 -0.00 0.00 0.01 -0.03 0.02 -0.03 -0.01 0.01 -0.00 6 6 -0.03 -0.01 -0.04 -0.04 0.02 0.01 -0.00 0.01 0.02 7 1 0.29 0.17 0.02 0.51 -0.08 0.07 0.07 -0.07 0.02 8 8 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 9 6 0.00 0.03 -0.00 -0.00 0.06 -0.01 -0.00 0.01 -0.00 10 6 -0.00 0.00 0.01 0.01 0.00 0.03 0.00 -0.00 0.01 11 6 -0.05 0.02 0.00 0.01 -0.01 -0.00 0.03 -0.01 -0.01 12 8 0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 13 1 -0.01 0.21 0.14 0.01 -0.07 -0.05 0.01 -0.15 -0.09 14 1 0.13 -0.20 0.01 0.01 -0.09 -0.01 -0.07 0.10 -0.01 15 1 0.25 -0.09 0.05 0.07 0.06 0.04 -0.09 0.07 -0.00 16 8 -0.01 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 17 1 0.11 -0.08 0.07 0.16 -0.12 0.11 0.02 -0.02 0.01 18 1 0.12 -0.18 0.00 0.27 -0.48 0.01 0.07 -0.14 0.00 19 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 21 1 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 22 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 1 0.08 -0.03 0.01 0.08 0.01 -0.01 -0.07 0.02 -0.01 25 1 -0.08 0.03 -0.02 0.35 -0.13 0.08 0.20 -0.04 0.02 26 6 0.01 -0.00 -0.05 -0.00 -0.00 0.04 -0.00 0.00 -0.08 27 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.03 -0.01 -0.01 28 6 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 29 6 0.02 0.00 0.01 -0.01 -0.00 -0.02 0.00 0.00 0.09 30 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.03 0.01 0.01 31 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.03 0.01 -0.03 32 1 -0.17 -0.03 0.15 0.14 0.03 -0.13 -0.34 -0.06 0.31 33 1 -0.16 -0.03 -0.05 0.14 0.03 0.04 -0.37 -0.07 -0.13 34 8 -0.02 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.02 35 6 0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 36 1 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.05 0.02 0.00 37 1 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.05 -0.00 0.00 38 1 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 39 1 0.07 0.01 -0.06 -0.08 -0.02 0.08 0.28 0.06 -0.26 40 1 0.13 0.02 0.06 -0.13 -0.03 -0.05 0.39 0.08 0.13 41 1 0.21 -0.22 0.04 -0.07 0.13 -0.01 -0.03 0.14 0.03 42 1 0.60 0.15 0.06 -0.11 -0.22 -0.05 -0.27 -0.16 -0.04 79 80 81 A A A Frequencies -- 1363.6094 1367.1419 1381.2267 Red. masses -- 3.0225 1.5358 1.1962 Frc consts -- 3.3112 1.6913 1.3446 IR Inten -- 30.2330 5.4234 15.1192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.00 -0.01 -0.01 0.02 0.01 0.01 2 8 -0.01 -0.01 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 3 6 0.07 0.01 -0.03 -0.03 -0.01 0.02 0.01 -0.03 -0.00 4 8 -0.02 -0.02 0.01 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 5 6 -0.05 0.02 -0.02 -0.07 0.04 -0.01 0.00 0.01 0.01 6 6 -0.02 0.01 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.00 7 1 0.28 0.04 0.02 0.36 0.06 0.05 -0.23 0.07 -0.02 8 8 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 -0.01 9 6 0.02 -0.05 -0.01 0.02 -0.06 -0.01 -0.00 0.02 -0.00 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.06 -0.00 -0.01 11 6 -0.04 0.01 0.01 -0.01 -0.00 0.00 -0.05 -0.03 0.05 12 8 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.03 -0.01 -0.03 13 1 -0.01 0.19 0.12 -0.01 0.09 0.05 -0.02 0.28 0.18 14 1 0.08 -0.11 0.02 0.01 0.02 0.01 0.01 0.22 0.10 15 1 0.07 -0.06 -0.02 -0.06 -0.01 -0.04 0.64 -0.18 0.10 16 8 0.01 0.01 0.01 0.02 0.01 0.02 0.01 0.00 -0.02 17 1 -0.13 0.10 -0.08 -0.17 0.13 -0.11 -0.06 0.04 -0.04 18 1 -0.10 0.48 0.01 -0.10 0.56 0.01 0.18 -0.11 0.02 19 8 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 21 1 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.02 22 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 23 1 0.01 -0.00 0.02 0.01 -0.00 0.02 0.02 0.01 -0.01 24 1 0.35 -0.08 0.03 0.30 -0.09 0.02 -0.01 -0.02 0.00 25 1 0.23 -0.08 0.04 0.46 -0.09 0.05 0.01 0.04 -0.03 26 6 0.02 0.01 0.19 -0.01 -0.00 -0.08 -0.00 0.00 -0.01 27 6 -0.11 -0.02 -0.10 0.04 0.01 0.04 0.00 -0.00 0.00 28 6 0.05 0.01 -0.08 -0.02 -0.00 0.03 -0.00 -0.00 0.00 29 6 -0.03 -0.01 0.22 0.02 0.00 -0.09 0.00 0.00 -0.00 30 6 -0.11 -0.02 -0.07 0.05 0.01 0.03 0.01 0.00 0.00 31 6 0.09 0.02 -0.08 -0.03 -0.01 0.03 -0.00 0.00 0.00 32 1 0.05 0.01 -0.05 -0.04 -0.01 0.03 -0.01 -0.00 0.01 33 1 -0.01 -0.00 -0.04 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 34 8 0.07 0.01 -0.03 -0.03 -0.01 0.01 -0.00 -0.00 0.00 35 6 -0.05 -0.01 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 36 1 0.13 0.05 0.01 -0.05 -0.02 -0.00 -0.00 -0.00 0.00 37 1 0.14 0.01 0.01 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 -0.09 -0.02 -0.06 0.03 0.01 0.02 0.00 0.00 0.00 39 1 0.09 0.02 -0.13 -0.02 -0.00 0.04 0.01 0.00 -0.00 40 1 0.17 0.03 -0.01 -0.06 -0.01 0.01 0.00 0.01 0.00 41 1 -0.17 0.12 -0.06 0.01 0.27 0.06 -0.10 0.44 0.03 42 1 0.14 0.14 0.01 0.01 0.01 -0.01 -0.21 0.06 -0.01 82 83 84 A A A Frequencies -- 1388.3966 1410.2199 1419.0853 Red. masses -- 1.2356 1.3654 1.4035 Frc consts -- 1.4034 1.5999 1.6653 IR Inten -- 33.6806 8.8972 1.7840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 -0.01 0.07 -0.02 0.03 0.09 -0.01 2 8 0.01 -0.01 0.03 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 3 6 0.01 -0.04 -0.00 0.00 -0.04 -0.01 -0.01 0.03 0.00 4 8 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.01 5 6 0.00 0.01 0.02 0.05 -0.00 0.02 -0.04 0.04 0.01 6 6 0.02 -0.02 -0.00 -0.03 -0.10 -0.00 0.01 -0.12 -0.00 7 1 -0.15 0.11 -0.01 0.18 0.43 0.08 -0.02 0.58 0.07 8 8 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 0.00 0.01 9 6 0.00 0.00 0.02 -0.03 -0.01 -0.01 0.03 0.00 0.02 10 6 0.06 0.04 0.04 0.00 -0.06 -0.03 -0.01 0.03 0.01 11 6 -0.05 0.05 -0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 12 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 -0.04 -0.03 0.00 -0.01 -0.00 14 1 0.23 -0.38 -0.03 -0.07 -0.22 -0.06 0.06 0.03 0.02 15 1 -0.26 -0.07 -0.02 -0.13 0.22 -0.04 0.10 -0.11 0.02 16 8 -0.02 -0.01 -0.01 0.02 0.01 0.02 -0.01 -0.00 -0.01 17 1 0.22 -0.17 0.15 -0.19 0.14 -0.13 0.07 -0.06 0.05 18 1 -0.35 -0.15 -0.05 0.38 0.14 0.06 -0.45 -0.07 -0.06 19 8 0.01 -0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 20 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 21 1 0.00 0.01 -0.02 -0.00 -0.00 -0.01 0.01 -0.00 0.02 22 1 -0.01 -0.02 0.00 0.03 0.01 -0.03 -0.03 -0.01 0.03 23 1 -0.03 0.00 0.01 0.03 0.01 -0.03 -0.03 -0.01 0.03 24 1 -0.01 -0.00 0.01 -0.25 0.04 -0.03 0.21 -0.16 0.02 25 1 0.03 0.04 -0.04 -0.30 0.11 -0.05 0.02 0.03 0.01 26 6 -0.00 0.01 -0.01 0.00 0.01 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 0.01 0.00 -0.01 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 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.01 -0.00 -0.00 0.02 0.00 0.01 0.01 0.00 0.00 34 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.01 40 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 41 1 -0.15 0.61 0.04 -0.02 0.34 0.03 0.09 -0.31 -0.02 42 1 0.04 0.17 0.00 0.08 -0.28 -0.04 -0.26 -0.34 -0.10 85 86 87 A A A Frequencies -- 1427.3973 1431.7791 1445.1948 Red. masses -- 1.6673 1.4037 1.6885 Frc consts -- 2.0015 1.6954 2.0778 IR Inten -- 109.0575 33.2405 22.2986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 0.02 -0.02 -0.00 -0.08 0.00 -0.02 2 8 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 3 6 -0.13 -0.05 0.01 -0.03 0.02 0.01 0.07 0.01 -0.01 4 8 0.01 -0.01 -0.03 0.00 -0.02 0.00 -0.01 -0.00 0.01 5 6 -0.02 0.02 0.01 -0.08 0.04 0.01 -0.05 0.02 -0.01 6 6 0.04 -0.00 0.01 0.09 -0.03 0.01 0.07 -0.02 0.00 7 1 -0.17 -0.04 -0.02 -0.43 0.13 -0.05 -0.28 0.06 -0.03 8 8 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 9 6 0.02 0.01 0.01 -0.06 0.02 -0.01 0.02 0.03 0.00 10 6 -0.02 -0.00 0.00 0.05 -0.05 0.00 -0.08 -0.04 -0.02 11 6 0.07 -0.04 -0.01 -0.05 0.04 -0.00 0.13 0.04 0.02 12 8 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.03 0.01 0.02 13 1 0.01 -0.14 -0.09 -0.01 0.11 0.07 0.02 -0.27 -0.19 14 1 -0.18 0.29 -0.01 0.18 -0.15 0.01 -0.37 -0.34 -0.13 15 1 -0.00 0.03 0.01 -0.26 0.22 -0.04 0.30 0.12 0.05 16 8 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 17 1 -0.01 0.01 -0.01 -0.07 0.06 -0.05 -0.11 0.08 -0.08 18 1 -0.15 -0.09 -0.03 0.48 -0.11 0.06 -0.11 -0.13 -0.03 19 8 0.00 0.00 -0.01 -0.01 -0.00 0.03 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.01 0.02 -0.01 0.02 -0.07 0.00 -0.01 0.01 22 1 -0.02 0.00 0.02 0.07 -0.00 -0.08 -0.01 0.02 0.03 23 1 -0.01 -0.01 0.02 0.02 0.03 -0.08 0.01 -0.01 0.03 24 1 0.01 0.02 0.01 0.34 -0.12 0.05 0.23 -0.07 0.03 25 1 0.20 -0.00 -0.02 0.26 -0.01 -0.00 0.16 -0.04 0.02 26 6 0.06 0.01 0.01 0.01 -0.00 0.00 -0.02 -0.00 0.01 27 6 -0.02 -0.01 0.02 -0.00 0.00 0.00 0.02 0.00 -0.01 28 6 0.05 0.01 -0.05 0.01 0.00 -0.01 -0.04 -0.01 0.03 29 6 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 30 6 -0.08 -0.02 0.01 -0.01 -0.00 0.00 0.05 0.01 -0.01 31 6 0.06 0.01 -0.02 0.01 0.00 -0.01 -0.05 -0.01 0.01 32 1 -0.01 -0.00 0.06 -0.01 0.00 0.01 0.03 0.01 -0.07 33 1 0.09 0.02 0.07 0.01 0.00 0.01 -0.07 -0.01 -0.06 34 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 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 0.02 0.00 -0.00 0.01 0.00 0.01 -0.01 37 1 -0.00 0.02 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.01 38 1 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.01 39 1 -0.20 -0.04 0.17 -0.04 -0.01 0.03 0.11 0.02 -0.11 40 1 -0.07 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.03 41 1 0.54 0.34 0.17 0.15 -0.17 0.02 -0.27 0.02 -0.06 42 1 0.37 -0.12 0.05 -0.12 0.10 -0.01 0.33 0.05 0.04 88 89 90 A A A Frequencies -- 1456.3170 1465.9157 1477.0846 Red. masses -- 1.5200 1.5396 2.2628 Frc consts -- 1.8993 1.9493 2.9088 IR Inten -- 10.5728 26.5995 14.8922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.03 0.03 -0.00 0.04 -0.03 0.00 2 8 -0.00 -0.02 0.02 -0.00 -0.01 0.00 0.01 0.01 -0.01 3 6 0.06 -0.00 -0.01 0.01 0.00 -0.00 -0.11 -0.02 -0.03 4 8 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 0.01 6 6 0.02 -0.01 0.00 0.03 -0.03 0.01 -0.02 0.01 0.00 7 1 -0.09 0.01 -0.01 -0.09 0.06 -0.00 0.07 -0.01 0.01 8 8 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 9 6 -0.00 0.02 0.00 -0.07 -0.08 -0.01 0.01 0.00 0.00 10 6 0.05 -0.02 0.02 0.03 0.15 0.01 -0.01 -0.01 -0.00 11 6 -0.04 -0.09 -0.03 0.05 -0.03 -0.00 -0.01 0.03 0.01 12 8 0.02 -0.00 -0.02 -0.02 0.01 0.01 -0.00 -0.00 0.00 13 1 -0.01 0.18 0.11 0.01 -0.16 -0.09 0.00 -0.01 -0.00 14 1 0.17 0.61 0.11 -0.14 0.04 -0.03 0.01 -0.13 -0.01 15 1 -0.33 0.14 -0.04 0.01 -0.50 -0.03 0.05 0.02 0.01 16 8 -0.00 0.00 0.01 -0.03 -0.02 -0.03 0.00 0.00 0.00 17 1 -0.04 0.03 -0.03 0.32 -0.24 0.21 -0.02 0.02 -0.01 18 1 -0.04 -0.12 -0.01 0.43 0.33 0.08 -0.04 0.00 -0.01 19 8 0.00 -0.00 -0.01 0.00 0.01 0.03 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.01 21 1 -0.01 0.03 0.02 0.01 -0.01 -0.17 0.00 -0.01 0.03 22 1 0.00 -0.01 -0.01 0.14 -0.00 -0.14 -0.03 0.00 0.03 23 1 -0.04 -0.00 -0.00 0.08 0.07 -0.15 -0.00 -0.01 0.03 24 1 0.05 -0.04 -0.00 0.05 -0.02 0.00 -0.06 0.08 0.00 25 1 0.01 -0.03 0.03 0.04 -0.01 0.01 -0.01 0.04 -0.06 26 6 -0.02 -0.00 0.03 -0.00 -0.00 0.02 0.03 0.00 0.13 27 6 0.03 0.01 -0.02 0.02 0.00 -0.01 0.14 0.03 -0.03 28 6 -0.05 -0.01 0.02 -0.02 -0.00 0.00 -0.12 -0.02 -0.02 29 6 0.02 0.00 0.02 0.01 0.00 0.01 0.03 0.01 0.12 30 6 0.06 0.01 -0.02 0.02 0.00 -0.01 0.11 0.02 -0.04 31 6 -0.06 -0.01 0.01 -0.02 -0.00 0.00 -0.11 -0.02 -0.02 32 1 0.05 0.01 -0.10 0.02 0.00 -0.04 0.08 0.02 -0.22 33 1 -0.08 -0.02 -0.07 -0.03 -0.01 -0.03 -0.25 -0.05 -0.18 34 8 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 35 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.01 36 1 0.01 0.02 -0.02 0.01 0.01 -0.01 0.09 0.04 -0.01 37 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.10 -0.00 -0.01 38 1 0.00 -0.00 0.01 0.00 0.00 0.01 0.03 0.00 0.09 39 1 0.12 0.02 -0.13 0.03 0.01 -0.04 0.07 0.02 -0.21 40 1 -0.04 -0.01 -0.05 -0.03 -0.01 -0.02 -0.38 -0.08 -0.21 41 1 -0.21 0.10 -0.04 -0.00 0.02 -0.00 0.59 0.07 0.10 42 1 0.42 -0.20 0.04 0.11 -0.09 0.00 -0.21 0.05 -0.02 91 92 93 A A A Frequencies -- 1498.1622 1500.1145 1521.1940 Red. masses -- 1.2092 1.2031 1.0481 Frc consts -- 1.5991 1.5951 1.4289 IR Inten -- 3.0358 8.2420 5.5577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.07 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 8 8 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.07 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.02 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 15 1 -0.01 -0.07 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.06 -0.05 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.19 0.06 0.04 0.01 0.00 0.00 -0.00 0.00 -0.00 19 8 0.03 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.04 0.01 -0.09 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.01 -0.02 0.58 -0.00 0.00 0.01 0.00 -0.00 -0.00 22 1 -0.43 0.02 0.39 -0.01 0.00 0.01 -0.00 -0.00 0.00 23 1 -0.16 -0.21 0.42 -0.00 -0.00 0.01 0.00 0.00 -0.00 24 1 0.02 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 25 1 0.02 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.04 0.01 -0.03 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 30 6 -0.00 -0.00 -0.00 0.03 0.01 0.02 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.07 -0.01 0.05 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.07 -0.01 -0.02 -0.00 -0.00 -0.00 34 8 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.00 35 6 0.00 0.00 0.00 -0.07 -0.01 -0.06 0.01 -0.06 -0.00 36 1 -0.01 0.00 -0.00 0.47 -0.06 0.22 0.45 0.16 -0.08 37 1 -0.01 -0.00 -0.00 0.43 0.23 0.22 -0.47 -0.02 0.10 38 1 -0.01 -0.00 -0.01 0.27 0.04 0.54 -0.14 0.71 0.01 39 1 0.00 0.00 -0.00 -0.13 -0.03 0.12 0.00 -0.03 0.00 40 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.00 -0.00 -0.05 -0.01 -0.01 -0.00 0.00 -0.00 42 1 0.01 -0.01 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1526.0574 1532.5463 1534.6241 Red. masses -- 1.0520 1.0968 1.0605 Frc consts -- 1.4435 1.5177 1.4716 IR Inten -- 3.9076 3.6854 37.9378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.02 -0.08 0.03 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 7 1 0.01 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 8 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 19 8 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.02 -0.06 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 -0.31 0.58 -0.15 -0.01 0.01 0.00 -0.00 0.00 0.00 22 1 0.36 0.45 0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 23 1 -0.29 -0.19 0.29 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 24 1 -0.00 -0.01 -0.00 0.19 0.66 0.18 -0.00 -0.00 -0.00 25 1 -0.00 -0.00 0.01 0.17 0.29 -0.61 -0.00 -0.00 0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 27 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 30 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 32 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.05 -0.01 -0.02 34 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 35 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.05 36 1 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.09 -0.41 0.51 37 1 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.23 0.34 0.51 38 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.14 -0.03 -0.32 39 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.02 40 1 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.02 -0.00 -0.01 41 1 0.00 0.00 0.00 -0.04 -0.04 -0.00 0.00 0.00 -0.00 42 1 -0.01 0.00 -0.00 -0.00 -0.05 -0.00 0.00 -0.00 -0.00 97 98 99 A A A Frequencies -- 1538.0015 1570.8404 1639.0383 Red. masses -- 1.0486 2.6223 6.3415 Frc consts -- 1.4614 3.8123 10.0373 IR Inten -- 8.6496 63.2736 17.1285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.06 -0.01 0.02 0.03 0.01 0.04 4 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 8 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 15 1 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 16 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 8 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.05 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 21 1 0.13 -0.26 -0.32 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.02 0.44 0.32 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 0.62 -0.04 0.35 -0.00 0.00 -0.00 0.00 0.00 0.00 24 1 0.01 0.02 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 25 1 0.01 0.01 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.02 26 6 0.00 -0.00 -0.00 0.15 0.03 -0.06 -0.07 -0.01 -0.34 27 6 -0.00 -0.00 -0.00 -0.08 -0.02 -0.06 0.11 0.02 0.19 28 6 -0.00 -0.00 0.00 -0.08 -0.02 0.09 0.11 0.02 -0.27 29 6 0.00 0.00 -0.00 0.19 0.04 0.01 -0.01 -0.00 0.37 30 6 -0.00 0.00 -0.00 -0.12 -0.02 -0.10 -0.03 -0.00 -0.17 31 6 -0.00 -0.00 0.00 -0.07 -0.01 0.13 -0.11 -0.02 0.23 32 1 0.00 0.00 -0.00 0.37 0.07 -0.25 0.28 0.05 -0.12 33 1 0.00 0.00 0.00 0.42 0.08 0.08 0.11 0.02 -0.14 34 8 0.00 0.00 -0.00 -0.05 -0.01 -0.01 0.02 0.00 -0.04 35 6 0.00 0.00 -0.00 -0.02 -0.00 -0.02 -0.00 -0.00 0.01 36 1 -0.00 -0.00 0.01 0.16 -0.09 0.16 -0.04 0.01 -0.01 37 1 -0.00 0.00 0.01 0.12 0.14 0.16 -0.03 -0.03 -0.01 38 1 -0.00 -0.00 -0.00 0.06 0.01 0.14 -0.07 -0.01 -0.09 39 1 0.00 0.00 -0.00 0.34 0.07 -0.26 -0.41 -0.08 0.16 40 1 0.00 0.00 0.00 0.35 0.07 0.08 -0.30 -0.06 0.07 41 1 -0.00 -0.00 -0.00 0.03 0.00 0.03 -0.26 -0.05 -0.02 42 1 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.00 0.01 100 101 102 A A A Frequencies -- 1678.9035 2960.9374 2983.8831 Red. masses -- 5.8171 1.0834 1.0808 Frc consts -- 9.6607 5.5962 5.6699 IR Inten -- 100.9509 40.5496 5.5150 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 0.01 0.01 -0.07 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.04 0.01 -0.00 0.02 0.01 -0.08 0.00 0.00 -0.01 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 0.01 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 7 1 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.04 0.03 -0.29 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 0.01 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 12 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 0.01 0.03 0.02 -0.16 15 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.16 16 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.04 19 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 24 1 0.01 0.00 0.00 0.00 0.01 -0.05 0.02 0.01 -0.10 25 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.03 0.02 26 6 -0.23 -0.05 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 0.31 0.06 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.22 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.18 0.04 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.30 -0.06 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.26 0.05 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.20 -0.04 0.33 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 0.29 0.06 0.19 -0.00 0.00 0.00 -0.00 -0.00 0.00 34 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 36 1 0.08 -0.04 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 0.06 0.06 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.01 0.00 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.12 0.02 -0.24 0.00 0.00 0.00 0.00 0.00 -0.00 40 1 -0.40 -0.08 -0.15 0.01 0.00 -0.02 0.00 0.00 -0.00 41 1 -0.08 -0.02 -0.02 -0.16 -0.10 0.97 -0.02 -0.02 0.13 42 1 0.01 -0.00 0.00 0.01 0.01 -0.14 -0.13 -0.09 0.89 103 104 105 A A A Frequencies -- 2993.4872 3001.0584 3010.1226 Red. masses -- 1.0816 1.0806 1.0784 Frc consts -- 5.7105 5.7341 5.7570 IR Inten -- 2.0058 8.3629 3.4906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 2 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 0.04 6 6 0.01 0.01 -0.06 -0.00 -0.00 0.03 -0.00 -0.00 0.01 7 1 -0.10 -0.08 0.74 0.06 0.04 -0.41 0.01 0.01 -0.09 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 0.02 10 6 0.00 0.00 -0.01 0.01 0.00 -0.05 0.01 0.00 -0.05 11 6 -0.01 -0.01 0.04 -0.01 -0.01 0.04 0.01 0.01 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.10 0.07 -0.53 0.10 0.08 -0.55 -0.07 -0.06 0.41 15 1 -0.03 -0.01 0.16 -0.10 -0.04 0.62 -0.10 -0.04 0.59 16 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 0.01 -0.00 -0.02 -0.00 0.00 -0.01 0.03 0.02 -0.24 19 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.02 0.01 0.00 0.03 0.02 0.00 22 1 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.04 0.03 -0.03 23 1 0.00 -0.01 -0.00 0.01 -0.07 -0.02 0.02 -0.09 -0.03 24 1 0.05 0.05 -0.29 -0.05 -0.05 0.29 0.09 0.10 -0.58 25 1 0.00 0.02 0.02 -0.01 -0.03 -0.03 0.02 0.11 0.08 26 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 34 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 0.00 0.00 0.00 -0.00 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 0.01 0.00 -0.00 -0.03 42 1 -0.02 -0.01 0.14 0.01 0.01 -0.09 -0.01 -0.01 0.10 106 107 108 A A A Frequencies -- 3016.3991 3026.1102 3038.1867 Red. masses -- 1.0781 1.0348 1.0865 Frc consts -- 5.7794 5.5829 5.9090 IR Inten -- 95.3172 58.5311 100.4196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 7 1 -0.05 -0.04 0.38 0.00 0.00 -0.00 -0.02 -0.01 0.11 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 0.02 0.00 0.00 -0.00 0.01 0.00 -0.08 10 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.02 11 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.02 12 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.06 -0.05 0.35 0.00 0.00 -0.00 -0.04 -0.03 0.20 15 1 -0.05 -0.02 0.28 0.00 0.00 -0.00 -0.05 -0.02 0.27 16 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.02 -0.27 -0.00 -0.00 0.00 -0.13 -0.05 0.91 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 22 1 -0.03 0.03 -0.03 0.00 -0.00 0.00 0.01 -0.01 0.01 23 1 0.01 -0.07 -0.03 -0.00 0.00 0.00 -0.00 0.01 0.00 24 1 -0.10 -0.11 0.63 0.00 0.00 -0.01 -0.01 -0.01 0.04 25 1 -0.03 -0.13 -0.09 0.00 0.00 0.00 -0.00 -0.02 -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 -0.00 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 0.01 0.00 0.05 -0.00 -0.00 -0.00 36 1 0.00 -0.01 -0.01 0.16 -0.54 -0.38 -0.00 0.00 0.00 37 1 -0.00 0.01 -0.01 -0.06 0.56 -0.37 0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 -0.25 -0.05 0.15 0.00 0.00 -0.00 39 1 0.00 0.00 0.00 0.02 0.00 0.02 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 -0.01 -0.00 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.01 42 1 -0.04 -0.03 0.32 0.00 0.00 -0.01 -0.01 -0.01 0.09 109 110 111 A A A Frequencies -- 3041.8028 3085.4179 3108.1512 Red. masses -- 1.0346 1.1068 1.1060 Frc consts -- 5.6400 6.2077 6.2950 IR Inten -- 46.8320 42.4749 33.0777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.01 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.02 -0.01 0.14 0.00 0.00 -0.00 -0.00 -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 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 0.01 0.01 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 19 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.02 -0.04 -0.00 0.00 -0.00 0.04 -0.09 0.02 21 1 -0.30 -0.17 -0.03 -0.00 -0.00 -0.00 0.13 0.05 0.01 22 1 0.35 -0.31 0.35 0.00 -0.00 0.00 -0.46 0.37 -0.45 23 1 -0.11 0.66 0.24 0.00 -0.00 -0.00 -0.09 0.60 0.23 24 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 0.02 -0.09 -0.00 0.00 -0.00 -0.00 36 1 -0.00 0.00 0.00 -0.17 0.54 0.41 -0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.05 0.58 -0.41 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 0.00 -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 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 112 113 114 A A A Frequencies -- 3134.0126 3150.1768 3158.7321 Red. masses -- 1.0957 1.1023 1.0998 Frc consts -- 6.3408 6.4451 6.4652 IR Inten -- 25.4180 33.1366 27.5950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.01 -0.07 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 16 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.08 -0.04 -0.03 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 0.81 0.44 0.08 -0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 0.19 -0.18 0.19 -0.00 0.00 -0.00 23 1 0.00 0.00 0.00 -0.04 0.15 0.05 0.00 -0.00 -0.00 24 1 -0.03 -0.04 0.18 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.15 0.82 0.50 0.00 0.01 0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.01 0.06 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.16 -0.10 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.17 -0.10 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.82 0.16 -0.47 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 3181.8532 3207.9105 3222.8959 Red. masses -- 1.0894 1.0876 1.0948 Frc consts -- 6.4982 6.5941 6.7000 IR Inten -- 13.5630 6.1122 7.9784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.02 0.01 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.02 0.00 -0.06 0.02 0.00 -0.05 31 6 -0.00 -0.00 0.00 0.03 0.01 0.04 -0.05 -0.01 -0.05 32 1 -0.00 -0.00 -0.01 -0.41 -0.08 -0.47 0.50 0.10 0.57 33 1 -0.01 -0.00 0.03 -0.25 -0.05 0.73 -0.21 -0.04 0.60 34 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 -0.11 -0.02 -0.13 -0.02 -0.00 -0.02 0.06 0.01 0.07 40 1 -0.29 -0.06 0.93 0.01 0.00 -0.03 -0.00 -0.00 0.00 41 1 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3227.7123 3717.1140 3737.0834 Red. masses -- 1.0913 1.0656 1.0660 Frc consts -- 6.6985 8.6749 8.7716 IR Inten -- 11.2370 35.3764 33.9108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.01 0.01 13 1 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.97 0.21 -0.10 14 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 8 -0.00 0.00 -0.00 -0.02 -0.05 -0.02 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.37 0.88 0.30 0.01 0.02 0.01 18 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 6 -0.05 -0.01 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.06 -0.01 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 0.01 0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 34 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 0.62 0.12 0.74 -0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 -0.05 -0.01 0.16 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Molecular mass: 312.12090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2133.494015 16825.081343 17880.485279 X 0.999995 0.003224 -0.000117 Y -0.003225 0.999968 -0.007285 Z 0.000094 0.007285 0.999973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04060 0.00515 0.00484 Rotational constants (GHZ): 0.84591 0.10726 0.10093 Zero-point vibrational energy 912709.3 (Joules/Mol) 218.14276 (Kcal/Mol) Warning -- explicit consideration of 34 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.06 45.53 57.03 104.52 126.17 (Kelvin) 135.56 159.78 202.10 220.83 258.90 282.27 286.34 312.18 352.85 361.22 386.43 419.36 431.91 449.53 510.25 541.16 545.31 573.88 583.37 613.15 640.62 644.63 673.40 705.76 745.24 792.64 818.84 831.65 860.85 906.60 934.16 980.05 1017.74 1063.58 1157.89 1184.68 1219.95 1284.50 1348.14 1353.41 1383.96 1387.02 1416.67 1428.39 1451.56 1481.15 1486.33 1496.18 1551.09 1553.43 1566.66 1604.52 1614.91 1638.51 1648.28 1654.16 1671.70 1698.53 1705.01 1706.70 1730.52 1739.10 1753.18 1776.74 1793.77 1796.42 1801.37 1832.93 1868.82 1876.09 1912.79 1925.72 1934.77 1961.93 1967.01 1987.28 1997.59 2028.99 2041.75 2053.71 2060.01 2079.31 2095.32 2109.13 2125.20 2155.52 2158.33 2188.66 2195.66 2204.99 2207.98 2212.84 2260.09 2358.21 2415.57 4260.13 4293.14 4306.96 4317.85 4330.90 4339.93 4353.90 4371.27 4376.48 4439.23 4471.94 4509.15 4532.40 4544.71 4577.98 4615.47 4637.03 4643.96 5348.10 5376.83 Zero-point correction= 0.347633 (Hartree/Particle) Thermal correction to Energy= 0.368019 Thermal correction to Enthalpy= 0.368964 Thermal correction to Gibbs Free Energy= 0.297557 Sum of electronic and zero-point Energies= -1109.786956 Sum of electronic and thermal Energies= -1109.766569 Sum of electronic and thermal Enthalpies= -1109.765625 Sum of electronic and thermal Free Energies= -1109.837031 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 230.936 78.611 150.288 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.111 Rotational 0.889 2.981 34.817 Vibrational 229.158 72.650 72.360 Vibration 1 0.593 1.986 6.989 Vibration 2 0.594 1.983 5.724 Vibration 3 0.594 1.981 5.277 Vibration 4 0.599 1.967 4.080 Vibration 5 0.601 1.958 3.711 Vibration 6 0.603 1.953 3.570 Vibration 7 0.607 1.940 3.250 Vibration 8 0.615 1.913 2.798 Vibration 9 0.619 1.899 2.629 Vibration 10 0.629 1.867 2.329 Vibration 11 0.636 1.845 2.169 Vibration 12 0.637 1.841 2.142 Vibration 13 0.646 1.815 1.984 Vibration 14 0.660 1.771 1.765 Vibration 15 0.663 1.761 1.723 Vibration 16 0.673 1.731 1.605 Vibration 17 0.687 1.690 1.465 Vibration 18 0.693 1.673 1.416 Vibration 19 0.701 1.650 1.349 Vibration 20 0.730 1.566 1.146 Vibration 21 0.747 1.521 1.055 Vibration 22 0.749 1.515 1.043 Vibration 23 0.765 1.473 0.967 Vibration 24 0.770 1.458 0.943 Vibration 25 0.788 1.413 0.871 Vibration 26 0.805 1.371 0.810 Vibration 27 0.807 1.365 0.802 Vibration 28 0.825 1.321 0.743 Vibration 29 0.846 1.271 0.682 Vibration 30 0.873 1.210 0.615 Vibration 31 0.906 1.138 0.542 Vibration 32 0.925 1.098 0.506 Vibration 33 0.935 1.079 0.489 Vibration 34 0.956 1.035 0.453 Q Log10(Q) Ln(Q) Total Bot 0.135958-136 -136.866594 -315.146979 Total V=0 0.107936D+24 23.033165 53.035821 Vib (Bot) 0.691685-152 -152.160092 -350.361559 Vib (Bot) 1 0.123877D+02 1.092991 2.516706 Vib (Bot) 2 0.654232D+01 0.815732 1.878291 Vib (Bot) 3 0.521964D+01 0.717641 1.652429 Vib (Bot) 4 0.283796D+01 0.453007 1.043087 Vib (Bot) 5 0.234547D+01 0.370230 0.852486 Vib (Bot) 6 0.218054D+01 0.338564 0.779572 Vib (Bot) 7 0.184380D+01 0.265714 0.611829 Vib (Bot) 8 0.144741D+01 0.160591 0.369775 Vib (Bot) 9 0.131973D+01 0.120485 0.277428 Vib (Bot) 10 0.111622D+01 0.047749 0.109947 Vib (Bot) 11 0.101781D+01 0.007668 0.017657 Vib (Bot) 12 0.100229D+01 0.000992 0.002285 Vib (Bot) 13 0.912799D+00 -0.039625 -0.091240 Vib (Bot) 14 0.797598D+00 -0.098216 -0.226151 Vib (Bot) 15 0.776999D+00 -0.109579 -0.252316 Vib (Bot) 16 0.720083D+00 -0.142617 -0.328388 Vib (Bot) 17 0.655580D+00 -0.183374 -0.422234 Vib (Bot) 18 0.633444D+00 -0.198292 -0.456583 Vib (Bot) 19 0.604358D+00 -0.218706 -0.503589 Vib (Bot) 20 0.518672D+00 -0.285107 -0.656483 Vib (Bot) 21 0.482004D+00 -0.316950 -0.729803 Vib (Bot) 22 0.477380D+00 -0.321136 -0.739443 Vib (Bot) 23 0.447229D+00 -0.349470 -0.804684 Vib (Bot) 24 0.437826D+00 -0.358698 -0.825933 Vib (Bot) 25 0.410075D+00 -0.387137 -0.891416 Vib (Bot) 26 0.386627D+00 -0.412708 -0.950295 Vib (Bot) 27 0.383355D+00 -0.416399 -0.958794 Vib (Bot) 28 0.360985D+00 -0.442511 -1.018920 Vib (Bot) 29 0.337859D+00 -0.471265 -1.085128 Vib (Bot) 30 0.312210D+00 -0.505553 -1.164078 Vib (Bot) 31 0.284610D+00 -0.545749 -1.256634 Vib (Bot) 32 0.270658D+00 -0.567580 -1.306901 Vib (Bot) 33 0.264145D+00 -0.578157 -1.331256 Vib (Bot) 34 0.249996D+00 -0.602068 -1.386312 Vib (V=0) 0.549120D+08 7.739667 17.821242 Vib (V=0) 1 0.128978D+02 1.110516 2.557057 Vib (V=0) 2 0.706139D+01 0.848890 1.954643 Vib (V=0) 3 0.574354D+01 0.759179 1.748075 Vib (V=0) 4 0.338167D+01 0.529132 1.218371 Vib (V=0) 5 0.289817D+01 0.462124 1.064081 Vib (V=0) 6 0.273713D+01 0.437295 1.006910 Vib (V=0) 7 0.241039D+01 0.382088 0.879790 Vib (V=0) 8 0.203134D+01 0.307782 0.708694 Vib (V=0) 9 0.191127D+01 0.281323 0.647769 Vib (V=0) 10 0.172309D+01 0.236307 0.544118 Vib (V=0) 11 0.163400D+01 0.213251 0.491028 Vib (V=0) 12 0.162008D+01 0.209537 0.482476 Vib (V=0) 13 0.154077D+01 0.187738 0.432282 Vib (V=0) 14 0.144136D+01 0.158773 0.365589 Vib (V=0) 15 0.142397D+01 0.153502 0.353452 Vib (V=0) 16 0.137665D+01 0.138824 0.319655 Vib (V=0) 17 0.132449D+01 0.122049 0.281028 Vib (V=0) 18 0.130700D+01 0.116276 0.267736 Vib (V=0) 19 0.128438D+01 0.108693 0.250274 Vib (V=0) 20 0.122043D+01 0.086513 0.199204 Vib (V=0) 21 0.119450D+01 0.077185 0.177726 Vib (V=0) 22 0.119130D+01 0.076020 0.175042 Vib (V=0) 23 0.117083D+01 0.068494 0.157714 Vib (V=0) 24 0.116460D+01 0.066176 0.152377 Vib (V=0) 25 0.114665D+01 0.059432 0.136848 Vib (V=0) 26 0.113204D+01 0.053864 0.124025 Vib (V=0) 27 0.113005D+01 0.053097 0.122260 Vib (V=0) 28 0.111669D+01 0.047934 0.110371 Vib (V=0) 29 0.110345D+01 0.042752 0.098439 Vib (V=0) 30 0.108947D+01 0.037215 0.085692 Vib (V=0) 31 0.107533D+01 0.031541 0.072626 Vib (V=0) 32 0.106856D+01 0.028797 0.066308 Vib (V=0) 33 0.106548D+01 0.027547 0.063430 Vib (V=0) 34 0.105902D+01 0.024902 0.057339 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.216740D+09 8.335938 19.194207 Rotational 0.906900D+07 6.957560 16.020373 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000340 0.000003379 -0.000003592 2 8 -0.000004787 -0.000002025 -0.000000202 3 6 0.000003962 -0.000005885 0.000003624 4 8 0.000000554 0.000004129 -0.000000914 5 6 -0.000002327 0.000000881 -0.000002226 6 6 0.000000090 -0.000002056 0.000010981 7 1 0.000000368 0.000000962 -0.000001217 8 8 -0.000000881 -0.000002213 -0.000006111 9 6 0.000001072 -0.000000867 0.000000517 10 6 0.000000052 0.000001220 -0.000000194 11 6 0.000000343 -0.000002134 -0.000000049 12 8 0.000001189 0.000001489 -0.000001126 13 1 0.000000060 -0.000000829 0.000001985 14 1 -0.000001374 0.000000526 0.000000600 15 1 0.000000647 0.000000038 -0.000002880 16 8 0.000000488 -0.000002013 -0.000002290 17 1 -0.000001218 -0.000001801 0.000003117 18 1 -0.000001477 0.000001551 -0.000000980 19 8 -0.000000793 -0.000000595 0.000001974 20 6 -0.000000141 -0.000000449 -0.000000633 21 1 -0.000000761 0.000000294 -0.000000145 22 1 0.000000084 -0.000000323 0.000000462 23 1 -0.000000321 -0.000001169 0.000000056 24 1 -0.000000266 -0.000000147 -0.000000119 25 1 0.000000787 0.000000777 0.000000761 26 6 -0.000002486 0.000006091 -0.000004712 27 6 0.000001916 -0.000003069 0.000001442 28 6 0.000003556 -0.000003529 -0.000000884 29 6 -0.000002597 0.000004042 0.000001552 30 6 -0.000000951 0.000000316 0.000005296 31 6 0.000000819 -0.000000078 -0.000004054 32 1 -0.000001179 0.000000870 -0.000000262 33 1 -0.000000575 0.000000687 -0.000000199 34 8 0.000002389 0.000000590 -0.000000080 35 6 -0.000000935 0.000000661 0.000001244 36 1 0.000000760 -0.000000314 -0.000000318 37 1 0.000001402 0.000000573 -0.000000288 38 1 0.000000071 0.000000769 0.000000153 39 1 -0.000000005 0.000000083 0.000000500 40 1 0.000000767 -0.000000089 -0.000000695 41 1 -0.000000030 0.000000570 -0.000000179 42 1 0.000001390 -0.000000912 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010981 RMS 0.000002149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006313 RMS 0.000001099 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 --- 0.00070 0.00395 0.00401 0.00412 0.00523 Eigenvalues --- 0.00662 0.00719 0.00825 0.00911 0.01079 Eigenvalues --- 0.01420 0.01471 0.01739 0.01744 0.01895 Eigenvalues --- 0.01981 0.02043 0.02195 0.02384 0.02690 Eigenvalues --- 0.02758 0.02798 0.03175 0.03540 0.03686 Eigenvalues --- 0.04629 0.04975 0.05203 0.05548 0.05634 Eigenvalues --- 0.05722 0.06154 0.06311 0.06471 0.06562 Eigenvalues --- 0.06731 0.07020 0.07377 0.07847 0.08849 Eigenvalues --- 0.09052 0.09140 0.09152 0.09198 0.09299 Eigenvalues --- 0.09478 0.10306 0.10575 0.11047 0.11401 Eigenvalues --- 0.11672 0.11985 0.12853 0.13266 0.13513 Eigenvalues --- 0.13537 0.14464 0.15684 0.16605 0.17451 Eigenvalues --- 0.17857 0.18311 0.18485 0.18642 0.18760 Eigenvalues --- 0.18974 0.19120 0.19232 0.19685 0.19927 Eigenvalues --- 0.20406 0.20640 0.20887 0.22154 0.22328 Eigenvalues --- 0.23440 0.24866 0.25332 0.25531 0.26891 Eigenvalues --- 0.27657 0.28081 0.28707 0.29519 0.30016 Eigenvalues --- 0.30882 0.31126 0.31591 0.31774 0.31967 Eigenvalues --- 0.32416 0.32663 0.32959 0.32977 0.33420 Eigenvalues --- 0.33695 0.34003 0.34168 0.34717 0.34810 Eigenvalues --- 0.34845 0.35687 0.35920 0.36428 0.36637 Eigenvalues --- 0.36823 0.37639 0.37768 0.38306 0.38503 Eigenvalues --- 0.39554 0.40167 0.42141 0.46248 0.47276 Eigenvalues --- 0.47721 0.49935 0.50365 0.50619 0.54107 Angle between quadratic step and forces= 73.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69333 0.00000 0.00000 0.00001 0.00001 2.69334 R2 2.89346 -0.00000 0.00000 -0.00001 -0.00001 2.89344 R3 2.86674 -0.00000 0.00000 -0.00000 -0.00000 2.86673 R4 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 R5 2.70204 0.00000 0.00000 0.00001 0.00001 2.70205 R6 2.67638 0.00000 0.00000 0.00002 0.00002 2.67639 R7 2.83873 -0.00000 0.00000 -0.00001 -0.00001 2.83872 R8 2.08825 -0.00000 0.00000 -0.00000 -0.00000 2.08825 R9 2.70119 0.00000 0.00000 0.00000 0.00000 2.70119 R10 2.88133 -0.00000 0.00000 -0.00001 -0.00001 2.88132 R11 2.08207 0.00000 0.00000 0.00000 0.00000 2.08207 R12 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R13 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 R14 2.67860 0.00001 0.00000 0.00003 0.00003 2.67863 R15 2.71931 0.00000 0.00000 0.00000 0.00000 2.71932 R16 2.91687 -0.00000 0.00000 -0.00000 -0.00000 2.91686 R17 2.07787 0.00000 0.00000 0.00001 0.00001 2.07787 R18 2.61322 -0.00000 0.00000 -0.00000 -0.00000 2.61322 R19 2.89545 0.00000 0.00000 -0.00000 -0.00000 2.89544 R20 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 R21 2.67340 0.00000 0.00000 0.00000 0.00000 2.67340 R22 2.68993 -0.00000 0.00000 -0.00001 -0.00001 2.68992 R23 2.08278 0.00000 0.00000 0.00001 0.00001 2.08278 R24 1.83516 0.00000 0.00000 0.00000 0.00000 1.83517 R25 1.83751 0.00000 0.00000 0.00001 0.00001 1.83752 R26 2.69382 0.00000 0.00000 0.00000 0.00000 2.69382 R27 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R28 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R29 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 R30 2.63101 0.00001 0.00000 0.00001 0.00001 2.63103 R31 2.65236 0.00000 0.00000 -0.00000 -0.00000 2.65236 R32 2.64261 0.00000 0.00000 -0.00000 -0.00000 2.64261 R33 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R34 2.64322 0.00001 0.00000 0.00001 0.00001 2.64324 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.65567 0.00000 0.00000 -0.00000 -0.00000 2.65567 R37 2.57726 0.00000 0.00000 -0.00000 -0.00000 2.57726 R38 2.61896 0.00001 0.00000 0.00001 0.00001 2.61898 R39 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R40 2.05089 0.00000 0.00000 0.00000 0.00000 2.05090 R41 2.68125 0.00000 0.00000 0.00000 0.00000 2.68125 R42 2.07507 0.00000 0.00000 0.00000 0.00000 2.07508 R43 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 R44 2.06256 0.00000 0.00000 0.00000 0.00000 2.06256 A1 1.92239 0.00000 0.00000 0.00002 0.00002 1.92241 A2 1.92673 -0.00000 0.00000 -0.00001 -0.00001 1.92672 A3 1.91055 -0.00000 0.00000 -0.00001 -0.00001 1.91055 A4 1.90653 0.00000 0.00000 0.00000 0.00000 1.90653 A5 1.89593 -0.00000 0.00000 -0.00001 -0.00001 1.89593 A6 1.90128 0.00000 0.00000 0.00001 0.00001 1.90129 A7 1.93134 -0.00000 0.00000 -0.00000 -0.00000 1.93134 A8 1.93846 -0.00000 0.00000 -0.00000 -0.00000 1.93845 A9 1.89661 0.00000 0.00000 0.00000 0.00000 1.89661 A10 1.88451 0.00000 0.00000 0.00000 0.00000 1.88451 A11 1.90221 -0.00000 0.00000 -0.00001 -0.00001 1.90220 A12 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A13 1.94095 0.00000 0.00000 0.00001 0.00001 1.94097 A14 1.97849 -0.00000 0.00000 0.00000 0.00000 1.97849 A15 1.89158 0.00000 0.00000 -0.00002 -0.00002 1.89156 A16 1.93518 -0.00000 0.00000 0.00000 0.00000 1.93518 A17 1.86421 -0.00000 0.00000 -0.00001 -0.00001 1.86420 A18 1.91761 -0.00000 0.00000 0.00000 0.00000 1.91761 A19 1.95760 0.00000 0.00000 0.00002 0.00002 1.95762 A20 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A21 1.88525 0.00000 0.00000 -0.00000 -0.00000 1.88525 A22 1.89481 0.00000 0.00000 0.00003 0.00003 1.89483 A23 1.92186 -0.00000 0.00000 -0.00003 -0.00003 1.92183 A24 1.89133 -0.00000 0.00000 0.00000 0.00000 1.89133 A25 1.94058 0.00000 0.00000 0.00001 0.00001 1.94059 A26 1.92874 -0.00000 0.00000 -0.00001 -0.00001 1.92873 A27 1.95437 -0.00000 0.00000 -0.00000 -0.00000 1.95437 A28 1.90643 -0.00000 0.00000 -0.00002 -0.00002 1.90641 A29 1.90725 0.00000 0.00000 0.00001 0.00001 1.90725 A30 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A31 1.90343 0.00000 0.00000 0.00002 0.00002 1.90345 A32 2.01004 -0.00000 0.00000 -0.00000 -0.00000 2.01003 A33 1.83475 -0.00000 0.00000 -0.00001 -0.00001 1.83474 A34 1.92657 -0.00000 0.00000 -0.00002 -0.00002 1.92655 A35 1.89640 -0.00000 0.00000 -0.00002 -0.00002 1.89638 A36 1.89422 0.00000 0.00000 0.00004 0.00004 1.89426 A37 1.87095 0.00000 0.00000 0.00003 0.00003 1.87098 A38 1.93985 -0.00000 0.00000 -0.00001 -0.00001 1.93984 A39 1.93559 -0.00000 0.00000 -0.00001 -0.00001 1.93558 A40 1.89949 0.00000 0.00000 0.00001 0.00001 1.89949 A41 1.97555 -0.00000 0.00000 -0.00000 -0.00000 1.97555 A42 1.90075 0.00000 0.00000 -0.00000 -0.00000 1.90075 A43 1.86452 -0.00000 0.00000 0.00001 0.00001 1.86453 A44 1.89996 -0.00000 0.00000 -0.00001 -0.00001 1.89995 A45 1.92203 -0.00000 0.00000 -0.00001 -0.00001 1.92202 A46 1.86511 0.00000 0.00000 0.00000 0.00000 1.86511 A47 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84479 A48 2.04086 0.00000 0.00000 0.00001 0.00001 2.04087 A49 1.84559 -0.00000 0.00000 -0.00001 -0.00001 1.84558 A50 1.94856 -0.00000 0.00000 -0.00000 -0.00000 1.94856 A51 1.94436 0.00000 0.00000 0.00000 0.00000 1.94437 A52 1.90401 0.00000 0.00000 0.00001 0.00001 1.90401 A53 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A54 1.91943 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A55 2.11009 -0.00000 0.00000 -0.00000 -0.00000 2.11009 A56 2.09896 0.00000 0.00000 0.00001 0.00001 2.09896 A57 2.07408 -0.00000 0.00000 -0.00000 -0.00000 2.07408 A58 2.11675 0.00000 0.00000 0.00000 0.00000 2.11676 A59 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A60 2.07642 0.00000 0.00000 0.00000 0.00000 2.07643 A61 2.08317 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.08537 0.00000 0.00000 0.00001 0.00001 2.08538 A63 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 A64 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A65 2.17663 -0.00000 0.00000 -0.00000 -0.00000 2.17663 A66 2.01688 -0.00000 0.00000 0.00000 0.00000 2.01688 A67 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A68 2.06685 0.00000 0.00000 0.00001 0.00001 2.06686 A69 2.11895 -0.00000 0.00000 -0.00000 -0.00000 2.11894 A70 2.10531 0.00000 0.00000 0.00000 0.00000 2.10531 A71 2.08229 0.00000 0.00000 0.00000 0.00000 2.08230 A72 2.09557 -0.00000 0.00000 -0.00001 -0.00001 2.09557 A73 2.06475 0.00000 0.00000 0.00001 0.00001 2.06475 A74 1.94731 0.00000 0.00000 0.00000 0.00000 1.94731 A75 1.94718 -0.00000 0.00000 -0.00000 -0.00000 1.94718 A76 1.84843 -0.00000 0.00000 -0.00000 -0.00000 1.84842 A77 1.90515 -0.00000 0.00000 -0.00000 -0.00000 1.90514 A78 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A79 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 D1 -1.02672 0.00000 0.00000 0.00003 0.00003 -1.02669 D2 -3.13361 -0.00000 0.00000 0.00002 0.00002 -3.13359 D3 1.05680 0.00000 0.00000 0.00002 0.00002 1.05682 D4 0.99222 0.00000 0.00000 0.00001 0.00001 0.99223 D5 -1.05514 0.00000 0.00000 -0.00001 -0.00001 -1.05516 D6 3.11439 0.00000 0.00000 -0.00000 -0.00000 3.11439 D7 3.11120 0.00000 0.00000 0.00001 0.00001 3.11120 D8 1.06383 -0.00000 0.00000 -0.00001 -0.00001 1.06382 D9 -1.04983 0.00000 0.00000 -0.00000 -0.00000 -1.04983 D10 -1.10017 0.00000 0.00000 0.00001 0.00001 -1.10016 D11 3.13565 0.00000 0.00000 -0.00001 -0.00001 3.13564 D12 1.02199 0.00000 0.00000 0.00000 0.00000 1.02200 D13 3.08817 0.00000 0.00000 0.00003 0.00003 3.08821 D14 -1.12482 0.00000 0.00000 0.00005 0.00005 -1.12477 D15 1.01922 0.00000 0.00000 0.00004 0.00004 1.01926 D16 0.97183 0.00000 0.00000 0.00002 0.00002 0.97185 D17 3.04202 0.00000 0.00000 0.00003 0.00003 3.04205 D18 -1.09712 -0.00000 0.00000 0.00002 0.00002 -1.09710 D19 -1.09666 0.00000 0.00000 0.00002 0.00002 -1.09663 D20 0.97353 0.00000 0.00000 0.00004 0.00004 0.97357 D21 3.11757 -0.00000 0.00000 0.00003 0.00003 3.11760 D22 1.03541 -0.00000 0.00000 -0.00004 -0.00004 1.03537 D23 3.12770 -0.00000 0.00000 -0.00006 -0.00006 3.12764 D24 -1.04828 -0.00000 0.00000 -0.00004 -0.00004 -1.04832 D25 -1.04812 0.00000 0.00000 -0.00001 -0.00001 -1.04812 D26 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D27 1.02543 -0.00000 0.00000 -0.00001 -0.00001 1.02542 D28 1.99481 0.00000 0.00000 0.00017 0.00017 1.99499 D29 -1.13601 0.00000 0.00000 0.00015 0.00015 -1.13587 D30 -2.17367 -0.00000 0.00000 0.00016 0.00016 -2.17351 D31 0.97869 -0.00000 0.00000 0.00014 0.00014 0.97882 D32 -0.07720 -0.00000 0.00000 0.00016 0.00016 -0.07704 D33 3.07516 -0.00000 0.00000 0.00014 0.00014 3.07530 D34 1.01311 0.00000 0.00000 0.00003 0.00003 1.01314 D35 -1.09296 0.00000 0.00000 0.00004 0.00004 -1.09292 D36 3.12565 0.00000 0.00000 0.00004 0.00004 3.12570 D37 -0.95891 -0.00000 0.00000 -0.00002 -0.00002 -0.95893 D38 1.09070 0.00000 0.00000 0.00001 0.00001 1.09071 D39 -3.06945 0.00000 0.00000 0.00000 0.00000 -3.06944 D40 1.15803 -0.00000 0.00000 -0.00003 -0.00003 1.15799 D41 -3.07555 0.00000 0.00000 0.00000 0.00000 -3.07554 D42 -0.95251 0.00000 0.00000 -0.00000 -0.00000 -0.95252 D43 -3.01268 -0.00000 0.00000 -0.00002 -0.00002 -3.01269 D44 -0.96307 0.00000 0.00000 0.00002 0.00002 -0.96305 D45 1.15997 0.00000 0.00000 0.00001 0.00001 1.15998 D46 1.11140 0.00000 0.00000 0.00002 0.00002 1.11143 D47 -3.08289 0.00000 0.00000 0.00001 0.00001 -3.08288 D48 -0.98182 0.00000 0.00000 0.00001 0.00001 -0.98181 D49 -1.07226 -0.00000 0.00000 -0.00004 -0.00004 -1.07230 D50 1.00877 0.00000 0.00000 -0.00003 -0.00003 1.00874 D51 3.00329 -0.00000 0.00000 -0.00003 -0.00003 3.00326 D52 0.98748 0.00000 0.00000 0.00003 0.00003 0.98751 D53 -1.05948 -0.00000 0.00000 0.00002 0.00002 -1.05946 D54 3.11738 -0.00000 0.00000 0.00003 0.00003 3.11740 D55 -1.09591 -0.00000 0.00000 0.00002 0.00002 -1.09589 D56 3.14032 -0.00000 0.00000 0.00001 0.00001 3.14033 D57 1.03399 -0.00000 0.00000 0.00001 0.00001 1.03400 D58 3.13025 0.00000 0.00000 0.00002 0.00002 3.13027 D59 1.08330 -0.00000 0.00000 0.00001 0.00001 1.08331 D60 -1.02304 -0.00000 0.00000 0.00002 0.00002 -1.02302 D61 1.21489 -0.00000 0.00000 -0.00001 -0.00001 1.21488 D62 -0.93175 0.00000 0.00000 0.00001 0.00001 -0.93174 D63 -3.02696 -0.00000 0.00000 -0.00000 -0.00000 -3.02696 D64 -0.95592 0.00000 0.00000 -0.00002 -0.00002 -0.95594 D65 -3.09459 0.00000 0.00000 -0.00003 -0.00003 -3.09462 D66 1.11353 0.00000 0.00000 -0.00002 -0.00002 1.11351 D67 1.10670 -0.00000 0.00000 -0.00004 -0.00004 1.10665 D68 -1.03198 -0.00000 0.00000 -0.00005 -0.00005 -1.03203 D69 -3.10704 0.00000 0.00000 -0.00004 -0.00004 -3.10708 D70 -3.05870 -0.00000 0.00000 -0.00005 -0.00005 -3.05874 D71 1.08582 -0.00000 0.00000 -0.00005 -0.00005 1.08576 D72 -0.98924 -0.00000 0.00000 -0.00005 -0.00005 -0.98929 D73 -2.94230 0.00000 0.00000 0.00021 0.00021 -2.94209 D74 -0.82052 0.00000 0.00000 0.00020 0.00020 -0.82032 D75 1.25898 0.00000 0.00000 0.00022 0.00022 1.25920 D76 1.01844 -0.00000 0.00000 -0.00001 -0.00001 1.01844 D77 3.10877 0.00000 0.00000 0.00001 0.00001 3.10878 D78 -1.11376 0.00000 0.00000 0.00000 0.00000 -1.11376 D79 -2.93877 -0.00000 0.00000 -0.00004 -0.00004 -2.93882 D80 -0.87019 -0.00000 0.00000 -0.00004 -0.00004 -0.87023 D81 1.28332 -0.00000 0.00000 -0.00004 -0.00004 1.28328 D82 -3.13047 -0.00000 0.00000 -0.00003 -0.00003 -3.13050 D83 0.01208 -0.00000 0.00000 -0.00003 -0.00003 0.01205 D84 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00050 D85 -3.14013 -0.00000 0.00000 -0.00001 -0.00001 -3.14013 D86 3.13086 0.00000 0.00000 0.00003 0.00003 3.13089 D87 -0.01610 0.00000 0.00000 0.00005 0.00005 -0.01605 D88 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D89 3.13604 0.00000 0.00000 0.00002 0.00002 3.13606 D90 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D91 -3.13991 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D92 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D93 0.00073 -0.00000 0.00000 -0.00001 -0.00001 0.00072 D94 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00053 D95 -3.14139 0.00000 0.00000 0.00002 0.00002 -3.14138 D96 3.13920 0.00000 0.00000 0.00002 0.00002 3.13922 D97 -0.00166 0.00000 0.00000 0.00003 0.00003 -0.00163 D98 0.00086 -0.00000 0.00000 -0.00001 -0.00001 0.00085 D99 -3.13923 -0.00000 0.00000 -0.00001 -0.00001 -3.13924 D100 -3.14141 -0.00000 0.00000 -0.00002 -0.00002 -3.14142 D101 0.00169 -0.00000 0.00000 -0.00002 -0.00002 0.00167 D102 0.00307 -0.00000 0.00000 -0.00012 -0.00012 0.00296 D103 -3.13781 -0.00000 0.00000 -0.00011 -0.00011 -3.13792 D104 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D105 -3.13668 -0.00000 0.00000 -0.00001 -0.00001 -3.13670 D106 3.13955 0.00000 0.00000 0.00001 0.00001 3.13956 D107 0.00336 -0.00000 0.00000 -0.00001 -0.00001 0.00335 D108 -1.06961 0.00000 0.00000 0.00010 0.00010 -1.06950 D109 1.06652 0.00000 0.00000 0.00010 0.00010 1.06662 D110 3.14009 0.00000 0.00000 0.00010 0.00010 3.14019 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000604 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.539468D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4253 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5312 -DE/DX = 0.0 ! ! R3 R(1,11) 1.517 -DE/DX = 0.0 ! ! R4 R(1,42) 1.1034 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4299 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4163 -DE/DX = 0.0 ! ! R7 R(3,26) 1.5022 -DE/DX = 0.0 ! ! R8 R(3,41) 1.1051 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4294 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5247 -DE/DX = 0.0 ! ! R11 R(5,24) 1.1018 -DE/DX = 0.0 ! ! R12 R(5,25) 1.0924 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1025 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4175 -DE/DX = 0.0 ! ! R15 R(8,9) 1.439 -DE/DX = 0.0 ! ! R16 R(9,10) 1.5435 -DE/DX = 0.0 ! ! R17 R(9,18) 1.0996 -DE/DX = 0.0 ! ! R18 R(9,19) 1.3829 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5322 -DE/DX = 0.0 ! ! R20 R(10,15) 1.1014 -DE/DX = 0.0 ! ! R21 R(10,16) 1.4147 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4234 -DE/DX = 0.0 ! ! R23 R(11,14) 1.1022 -DE/DX = 0.0 ! ! R24 R(12,13) 0.9711 -DE/DX = 0.0 ! ! R25 R(16,17) 0.9724 -DE/DX = 0.0 ! ! R26 R(19,20) 1.4255 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0922 -DE/DX = 0.0 ! ! R28 R(20,22) 1.0959 -DE/DX = 0.0 ! ! R29 R(20,23) 1.097 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3923 -DE/DX = 0.0 ! ! R31 R(26,31) 1.4036 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3984 -DE/DX = 0.0 ! ! R33 R(27,40) 1.0877 -DE/DX = 0.0 ! ! R34 R(28,29) 1.3987 -DE/DX = 0.0 ! ! R35 R(28,39) 1.0838 -DE/DX = 0.0 ! ! R36 R(29,30) 1.4053 -DE/DX = 0.0 ! ! R37 R(29,34) 1.3638 -DE/DX = 0.0 ! ! R38 R(30,31) 1.3859 -DE/DX = 0.0 ! ! R39 R(30,33) 1.0855 -DE/DX = 0.0 ! ! R40 R(31,32) 1.0853 -DE/DX = 0.0 ! ! R41 R(34,35) 1.4189 -DE/DX = 0.0 ! ! R42 R(35,36) 1.0981 -DE/DX = 0.0 ! ! R43 R(35,37) 1.098 -DE/DX = 0.0 ! ! R44 R(35,38) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.1451 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.3936 -DE/DX = 0.0 ! ! A3 A(2,1,42) 109.4667 -DE/DX = 0.0 ! ! A4 A(6,1,11) 109.2363 -DE/DX = 0.0 ! ! A5 A(6,1,42) 108.6291 -DE/DX = 0.0 ! ! A6 A(11,1,42) 108.9354 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6578 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.0653 -DE/DX = 0.0 ! ! A9 A(2,3,26) 108.6676 -DE/DX = 0.0 ! ! A10 A(2,3,41) 107.9745 -DE/DX = 0.0 ! ! A11 A(4,3,26) 108.9886 -DE/DX = 0.0 ! ! A12 A(4,3,41) 108.944 -DE/DX = 0.0 ! ! A13 A(26,3,41) 111.2084 -DE/DX = 0.0 ! ! A14 A(3,4,5) 113.3589 -DE/DX = 0.0 ! ! A15 A(4,5,6) 108.3793 -DE/DX = 0.0 ! ! A16 A(4,5,24) 110.8779 -DE/DX = 0.0 ! ! A17 A(4,5,25) 106.8113 -DE/DX = 0.0 ! ! A18 A(6,5,24) 109.8711 -DE/DX = 0.0 ! ! A19 A(6,5,25) 112.1621 -DE/DX = 0.0 ! ! A20 A(24,5,25) 108.7136 -DE/DX = 0.0 ! ! A21 A(1,6,5) 108.0171 -DE/DX = 0.0 ! ! A22 A(1,6,7) 108.5643 -DE/DX = 0.0 ! ! A23 A(1,6,8) 110.1144 -DE/DX = 0.0 ! ! A24 A(5,6,7) 108.365 -DE/DX = 0.0 ! ! A25 A(5,6,8) 111.187 -DE/DX = 0.0 ! ! A26 A(7,6,8) 110.5089 -DE/DX = 0.0 ! ! A27 A(6,8,9) 111.9773 -DE/DX = 0.0 ! ! A28 A(8,9,10) 109.2303 -DE/DX = 0.0 ! ! A29 A(8,9,18) 109.2771 -DE/DX = 0.0 ! ! A30 A(8,9,19) 108.815 -DE/DX = 0.0 ! ! A31 A(10,9,18) 109.0586 -DE/DX = 0.0 ! ! A32 A(10,9,19) 115.1666 -DE/DX = 0.0 ! ! A33 A(18,9,19) 105.1232 -DE/DX = 0.0 ! ! A34 A(9,10,11) 110.3841 -DE/DX = 0.0 ! ! A35 A(9,10,15) 108.6558 -DE/DX = 0.0 ! ! A36 A(9,10,16) 108.5308 -DE/DX = 0.0 ! ! A37 A(11,10,15) 107.1977 -DE/DX = 0.0 ! ! A38 A(11,10,16) 111.1451 -DE/DX = 0.0 ! ! A39 A(15,10,16) 110.9012 -DE/DX = 0.0 ! ! A40 A(1,11,10) 108.8325 -DE/DX = 0.0 ! ! A41 A(1,11,12) 113.1906 -DE/DX = 0.0 ! ! A42 A(1,11,14) 108.9049 -DE/DX = 0.0 ! ! A43 A(10,11,12) 106.829 -DE/DX = 0.0 ! ! A44 A(10,11,14) 108.8595 -DE/DX = 0.0 ! ! A45 A(12,11,14) 110.1242 -DE/DX = 0.0 ! ! A46 A(11,12,13) 106.8627 -DE/DX = 0.0 ! ! A47 A(10,16,17) 105.6994 -DE/DX = 0.0 ! ! A48 A(9,19,20) 116.9327 -DE/DX = 0.0 ! ! A49 A(19,20,21) 105.7446 -DE/DX = 0.0 ! ! A50 A(19,20,22) 111.6444 -DE/DX = 0.0 ! ! A51 A(19,20,23) 111.4039 -DE/DX = 0.0 ! ! A52 A(21,20,22) 109.0916 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.8404 -DE/DX = 0.0 ! ! A54 A(22,20,23) 109.975 -DE/DX = 0.0 ! ! A55 A(3,26,27) 120.8995 -DE/DX = 0.0 ! ! A56 A(3,26,31) 120.2614 -DE/DX = 0.0 ! ! A57 A(27,26,31) 118.8363 -DE/DX = 0.0 ! ! A58 A(26,27,28) 121.2811 -DE/DX = 0.0 ! ! A59 A(26,27,40) 119.7486 -DE/DX = 0.0 ! ! A60 A(28,27,40) 118.9703 -DE/DX = 0.0 ! ! A61 A(27,28,29) 119.3566 -DE/DX = 0.0 ! ! A62 A(27,28,39) 119.4831 -DE/DX = 0.0 ! ! A63 A(29,28,39) 121.1602 -DE/DX = 0.0 ! ! A64 A(28,29,30) 119.7296 -DE/DX = 0.0 ! ! A65 A(28,29,34) 124.7118 -DE/DX = 0.0 ! ! A66 A(30,29,34) 115.5585 -DE/DX = 0.0 ! ! A67 A(29,30,31) 120.1712 -DE/DX = 0.0 ! ! A68 A(29,30,33) 118.4219 -DE/DX = 0.0 ! ! A69 A(31,30,33) 121.4068 -DE/DX = 0.0 ! ! A70 A(26,31,30) 120.6251 -DE/DX = 0.0 ! ! A71 A(26,31,32) 119.3066 -DE/DX = 0.0 ! ! A72 A(30,31,32) 120.0676 -DE/DX = 0.0 ! ! A73 A(29,34,35) 118.3013 -DE/DX = 0.0 ! ! A74 A(34,35,36) 111.5724 -DE/DX = 0.0 ! ! A75 A(34,35,37) 111.5652 -DE/DX = 0.0 ! ! A76 A(34,35,38) 105.907 -DE/DX = 0.0 ! ! A77 A(36,35,37) 109.1569 -DE/DX = 0.0 ! ! A78 A(36,35,38) 109.2755 -DE/DX = 0.0 ! ! A79 A(37,35,38) 109.2826 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.8266 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -179.5424 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) 60.5502 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 56.8503 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -60.4553 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 178.4412 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 178.2584 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 60.9529 -DE/DX = 0.0 ! ! D9 D(11,1,6,8) -60.1507 -DE/DX = 0.0 ! ! D10 D(42,1,6,5) -63.0349 -DE/DX = 0.0 ! ! D11 D(42,1,6,7) 179.6596 -DE/DX = 0.0 ! ! D12 D(42,1,6,8) 58.556 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 176.9392 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -64.4476 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 58.3968 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 55.6818 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 174.295 -DE/DX = 0.0 ! ! D18 D(6,1,11,14) -62.8606 -DE/DX = 0.0 ! ! D19 D(42,1,11,10) -62.8338 -DE/DX = 0.0 ! ! D20 D(42,1,11,12) 55.7793 -DE/DX = 0.0 ! ! D21 D(42,1,11,14) 178.6238 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 59.3246 -DE/DX = 0.0 ! ! D23 D(1,2,3,26) 179.2039 -DE/DX = 0.0 ! ! D24 D(1,2,3,41) -60.0623 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -60.0527 -DE/DX = 0.0 ! ! D26 D(26,3,4,5) -179.7408 -DE/DX = 0.0 ! ! D27 D(41,3,4,5) 58.7525 -DE/DX = 0.0 ! ! D28 D(2,3,26,27) 114.2944 -DE/DX = 0.0 ! ! D29 D(2,3,26,31) -65.0887 -DE/DX = 0.0 ! ! D30 D(4,3,26,27) -124.5423 -DE/DX = 0.0 ! ! D31 D(4,3,26,31) 56.0746 -DE/DX = 0.0 ! ! D32 D(41,3,26,27) -4.4233 -DE/DX = 0.0 ! ! D33 D(41,3,26,31) 176.1936 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 58.0467 -DE/DX = 0.0 ! ! D35 D(3,4,5,24) -62.622 -DE/DX = 0.0 ! ! D36 D(3,4,5,25) 179.0867 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -54.9415 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 62.4926 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -175.8664 -DE/DX = 0.0 ! ! D40 D(24,5,6,1) 66.3501 -DE/DX = 0.0 ! ! D41 D(24,5,6,7) -176.2159 -DE/DX = 0.0 ! ! D42 D(24,5,6,8) -54.5748 -DE/DX = 0.0 ! ! D43 D(25,5,6,1) -172.6137 -DE/DX = 0.0 ! ! D44 D(25,5,6,7) -55.1796 -DE/DX = 0.0 ! ! D45 D(25,5,6,8) 66.4614 -DE/DX = 0.0 ! ! D46 D(1,6,8,9) 63.6786 -DE/DX = 0.0 ! ! D47 D(5,6,8,9) -176.6367 -DE/DX = 0.0 ! ! D48 D(7,6,8,9) -56.2543 -DE/DX = 0.0 ! ! D49 D(6,8,9,10) -61.4358 -DE/DX = 0.0 ! ! D50 D(6,8,9,18) 57.798 -DE/DX = 0.0 ! ! D51 D(6,8,9,19) 172.0758 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) 56.5784 -DE/DX = 0.0 ! ! D53 D(8,9,10,15) -60.7035 -DE/DX = 0.0 ! ! D54 D(8,9,10,16) 178.6125 -DE/DX = 0.0 ! ! D55 D(18,9,10,11) -62.7908 -DE/DX = 0.0 ! ! D56 D(18,9,10,15) 179.9273 -DE/DX = 0.0 ! ! D57 D(18,9,10,16) 59.2433 -DE/DX = 0.0 ! ! D58 D(19,9,10,11) 179.3503 -DE/DX = 0.0 ! ! D59 D(19,9,10,15) 62.0683 -DE/DX = 0.0 ! ! D60 D(19,9,10,16) -58.6156 -DE/DX = 0.0 ! ! D61 D(8,9,19,20) 69.6082 -DE/DX = 0.0 ! ! D62 D(10,9,19,20) -53.3851 -DE/DX = 0.0 ! ! D63 D(18,9,19,20) -173.4318 -DE/DX = 0.0 ! ! D64 D(9,10,11,1) -54.7703 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -177.3071 -DE/DX = 0.0 ! ! D66 D(9,10,11,14) 63.8007 -DE/DX = 0.0 ! ! D67 D(15,10,11,1) 63.409 -DE/DX = 0.0 ! ! D68 D(15,10,11,12) -59.1279 -DE/DX = 0.0 ! ! D69 D(15,10,11,14) -178.02 -DE/DX = 0.0 ! ! D70 D(16,10,11,1) -175.2504 -DE/DX = 0.0 ! ! D71 D(16,10,11,12) 62.2127 -DE/DX = 0.0 ! ! D72 D(16,10,11,14) -56.6794 -DE/DX = 0.0 ! ! D73 D(9,10,16,17) -168.5814 -DE/DX = 0.0 ! ! D74 D(11,10,16,17) -47.0126 -DE/DX = 0.0 ! ! D75 D(15,10,16,17) 72.1342 -DE/DX = 0.0 ! ! D76 D(1,11,12,13) 58.3524 -DE/DX = 0.0 ! ! D77 D(10,11,12,13) 178.1192 -DE/DX = 0.0 ! ! D78 D(14,11,12,13) -63.8138 -DE/DX = 0.0 ! ! D79 D(9,19,20,21) -168.3793 -DE/DX = 0.0 ! ! D80 D(9,19,20,22) -49.8582 -DE/DX = 0.0 ! ! D81 D(9,19,20,23) 73.529 -DE/DX = 0.0 ! ! D82 D(3,26,27,28) -179.3624 -DE/DX = 0.0 ! ! D83 D(3,26,27,40) 0.6922 -DE/DX = 0.0 ! ! D84 D(31,26,27,28) 0.0293 -DE/DX = 0.0 ! ! D85 D(31,26,27,40) -179.916 -DE/DX = 0.0 ! ! D86 D(3,26,31,30) 179.3849 -DE/DX = 0.0 ! ! D87 D(3,26,31,32) -0.9223 -DE/DX = 0.0 ! ! D88 D(27,26,31,30) -0.0109 -DE/DX = 0.0 ! ! D89 D(27,26,31,32) 179.682 -DE/DX = 0.0 ! ! D90 D(26,27,28,29) -0.0083 -DE/DX = 0.0 ! ! D91 D(26,27,28,39) -179.9039 -DE/DX = 0.0 ! ! D92 D(40,27,28,29) 179.9375 -DE/DX = 0.0 ! ! D93 D(40,27,28,39) 0.0419 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -0.0311 -DE/DX = 0.0 ! ! D95 D(27,28,29,34) -179.9886 -DE/DX = 0.0 ! ! D96 D(39,28,29,30) 179.8627 -DE/DX = 0.0 ! ! D97 D(39,28,29,34) -0.0949 -DE/DX = 0.0 ! ! D98 D(28,29,30,31) 0.0494 -DE/DX = 0.0 ! ! D99 D(28,29,30,33) -179.8645 -DE/DX = 0.0 ! ! D100 D(34,29,30,31) -179.9893 -DE/DX = 0.0 ! ! D101 D(34,29,30,33) 0.0968 -DE/DX = 0.0 ! ! D102 D(28,29,34,35) 0.1761 -DE/DX = 0.0 ! ! D103 D(30,29,34,35) -179.783 -DE/DX = 0.0 ! ! D104 D(29,30,31,26) -0.0283 -DE/DX = 0.0 ! ! D105 D(29,30,31,32) -179.7188 -DE/DX = 0.0 ! ! D106 D(33,30,31,26) 179.883 -DE/DX = 0.0 ! ! D107 D(33,30,31,32) 0.1925 -DE/DX = 0.0 ! ! D108 D(29,34,35,36) -61.2839 -DE/DX = 0.0 ! ! D109 D(29,34,35,37) 61.1072 -DE/DX = 0.0 ! ! D110 D(29,34,35,38) 179.914 -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 0.170172D+01 0.432533D+01 0.144278D+02 x 0.528882D+00 0.134429D+01 0.448405D+01 y -0.123024D+01 -0.312697D+01 -0.104304D+02 z 0.105006D+01 0.266899D+01 0.890279D+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 0.179405D+03 0.265851D+02 0.295799D+02 aniso 0.120059D+03 0.177909D+02 0.197951D+02 xx 0.134765D+03 0.199701D+02 0.222198D+02 yx -0.121312D+02 -0.179766D+01 -0.200017D+01 yy 0.150167D+03 0.222525D+02 0.247592D+02 zx 0.117314D+02 0.173842D+01 0.193425D+01 zy -0.191609D+02 -0.283935D+01 -0.315921D+01 zz 0.253284D+03 0.375327D+02 0.417608D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05561354 -0.07292337 0.03131048 8 -0.91846799 1.74861310 1.81779621 6 1.16266067 2.82020733 3.16745940 8 2.88146055 4.01143364 1.49721800 6 3.93553943 2.32884342 -0.33423897 6 1.77658850 1.15700833 -1.84015686 1 0.77394557 2.68179329 -2.84514404 8 2.68625273 -0.67026433 -3.57465711 6 0.69229223 -1.69174039 -5.11588275 6 -1.25813682 -3.02411366 -3.40453263 6 -2.27013875 -1.18684563 -1.40856049 8 -3.95427170 -2.58538159 0.15460996 1 -4.55232656 -1.43623249 1.45446100 1 -3.29416159 0.35231903 -2.36789016 1 -0.30609945 -4.57192137 -2.38978520 8 -3.23426967 -3.96397804 -4.94031182 1 -4.56813732 -4.46772680 -3.78122115 1 -0.24615058 -0.14471013 -6.13743255 8 1.74923811 -3.19380792 -6.97480543 6 2.86702415 -5.51260505 -6.18084297 1 3.92284077 -6.21227863 -7.81048952 1 4.17284972 -5.22880186 -4.59879921 1 1.42513677 -6.91059633 -5.66691724 1 5.04938712 0.83115423 0.58841045 1 5.19404768 3.45303505 -1.52331179 6 0.16386698 4.74891542 4.99526767 6 0.37153274 4.38369020 7.59252037 6 -0.57510964 6.15732533 9.30759791 6 -1.75317607 8.34082072 8.39593519 6 -1.96934398 8.72501828 5.77710754 6 -1.02137163 6.94770868 4.10334414 1 -1.18235872 7.25174576 2.08151082 1 -2.88713005 10.43541279 5.11370958 8 -2.74654376 10.20041446 9.87830547 6 -2.58048243 9.92869189 12.54057906 1 -3.58555179 8.23687080 13.19899173 1 -0.60738830 9.83916344 13.17647763 1 -3.47733758 11.60659224 13.33710510 1 -0.38088416 5.81869394 11.31812900 1 1.28709217 2.69098786 8.31441989 1 2.14873022 1.27333782 4.16528059 1 0.94259813 -1.60712669 1.03011279 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170172D+01 0.432533D+01 0.144278D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.170172D+01 0.432533D+01 0.144278D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.179405D+03 0.265851D+02 0.295799D+02 aniso 0.120059D+03 0.177909D+02 0.197951D+02 xx 0.138139D+03 0.204701D+02 0.227760D+02 yx -0.235615D+02 -0.349146D+01 -0.388477D+01 yy 0.185088D+03 0.274272D+02 0.305169D+02 zx -0.168286D+02 -0.249373D+01 -0.277465D+01 zy 0.496558D+02 0.735823D+01 0.818714D+01 zz 0.214989D+03 0.318580D+02 0.354468D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C15H20O7\ZDANOVSKAIA\22-Aug -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C15H20O7 anomer\\0,1\C,-0.02788391,-0.0421844276,-0.008527493 3\O,-0.0294653227,-0.1367028263,1.4135846805\C,1.3068006961,-0.1162313 133,1.9219769172\O,1.9749121205,1.0757526518,1.5496255853\C,2.07446082 07,1.2512983927,0.1345350078\C,0.6664041083,1.2489816902,-0.4504292424 \H,0.1143502253,2.1058237355,-0.030363576\O,0.6994045634,1.324999727,- 1.8654594181\C,-0.6213096012,1.4021719484,-2.4315659284\C,-1.408289463 2,0.12687928,-2.0616941912\C,-1.4484720083,-0.0531134761,-0.5406297956 \O,-2.1321866583,-1.2758334912,-0.2882515342\H,-2.131485617,-1.4055237 396,0.674176269\H,-2.0025974865,0.7898396043,-0.0966380052\H,-0.881502 8593,-0.7456630391,-2.4790576656\O,-2.7132367041,0.2325073866,-2.59773 25418\H,-3.223336001,-0.4894098327,-2.1925924796\H,-1.1425079008,2.278 0377447,-2.0189569081\O,-0.5115781136,1.653088896,-3.7870349402\C,0.00 46793388,0.6010734432,-4.5987051238\H,0.2105548646,1.051566506,-5.5721 546014\H,0.9354736564,0.1934961382,-4.1883036206\H,-0.7310254421,-0.20 22360265,-4.7285731854\H,2.6702972231,0.4438366389,-0.3203401007\H,2.5 877523779,2.2013522015,-0.0306418819\C,1.2522564823,-0.1981707284,3.42 09395582\C,1.7558865723,-1.3073211258,4.0951544156\C,1.6973487916,-1.3 978375608,5.4894042109\C,1.1217918163,-0.353683854,6.2207936424\C,0.61 17780123,0.7698900272,5.5481902815\C,0.6775020788,0.8433829446,4.16580 64945\H,0.2872349644,1.713916381,3.6484000984\H,0.1717729575,1.5687663 146,6.1368480234\O,1.0080532318,-0.3278248591,7.5796260313\C,1.5085509 69,-1.4314216577,8.3176856557\H,0.992351109,-2.3631217103,8.0507474662 \H,2.5882988553,-1.5616810314,8.1665732371\H,1.3166772396,-1.201158971 8,9.3671843905\H,2.0997518051,-2.2739929439,5.9844189495\H,2.205706025 2,-2.1224054184,3.532734009\H,1.8478058217,-0.9794599328,1.4938482886\ H,0.52025542,-0.9003592987,-0.4334870744\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-1110.1345884\RMSD=2.650e-09\RMSF=2.149e-06\ZeroPoint=0.3476 326\Thermal=0.3680194\ETot=-1109.7665691\HTot=-1109.7656249\GTot=-1109 .8370315\Dipole=0.5288824,-1.2302433,1.0500609\DipoleDeriv=0.1292396,- 0.1010444,0.0257321,-0.0265021,0.219067,0.0353784,0.1515143,-0.0621811 ,0.8784811,-0.8576827,-0.0589021,-0.4914085,0.0099896,-0.4093059,0.189 9007,-0.4097291,0.1103629,-1.4705223,1.1071115,0.153209,0.3838804,0.15 26979,0.8296349,-0.4484497,0.1705692,-0.1890517,1.5862141,-0.5941737,- 0.1492934,0.0300633,-0.2016781,-0.6599025,0.4063584,0.042208,0.2704389 ,-1.2436899,0.3936905,0.0235755,-0.0044372,-0.0553318,0.3256675,-0.022 7963,-0.0716804,-0.1388836,0.837586,0.1328153,-0.0718974,-0.0108099,-0 .0097708,0.2915603,-0.0660736,0.178502,-0.0327819,0.8410825,-0.0449289 ,0.0844631,0.0628687,0.0501261,-0.0839378,-0.0433138,-0.007419,-0.0317 574,-0.0693871,-0.7797473,-0.0070752,-0.5700301,-0.0265738,-0.4184967, 0.1560333,-0.3016361,0.0951033,-1.3352423,0.921501,0.0300035,0.5201791 ,0.0557187,0.5699527,-0.3589398,0.1245978,-0.0421985,1.5986241,0.64419 27,-0.0492842,0.1159022,-0.0970106,0.1261358,0.1508187,0.2635922,0.069 0607,0.3186106,0.4462625,0.1785451,0.0016965,0.1845078,0.5908371,-0.06 01458,-0.1694017,-0.0981315,0.1738417,-0.7280968,-0.2120112,0.0026503, -0.2676266,-0.7431702,0.1397945,0.0721728,0.1527564,-0.4068019,0.38672 14,0.0281643,0.0132986,0.0235371,0.2804934,-0.011067,-0.0092393,-0.007 5974,0.1505032,-0.0445452,0.0308709,0.031535,0.0306686,-0.1337961,-0.0 33792,0.0398752,-0.0491121,-0.019416,-0.1004406,0.0552775,0.0213731,0. 0906008,-0.0856967,-0.0547441,-0.0004438,-0.0423999,-0.0171653,-0.9104 218,0.0066361,-0.3071753,0.0042791,-0.305133,-0.1189639,-0.2358277,-0. 074969,-0.6447763,0.3196556,-0.0101031,0.0578793,-0.0291458,0.1963317, 0.07368,0.0795148,0.0653401,0.3460645,-0.0483971,0.0479041,-0.0202563, 0.0506426,-0.0965676,-0.0336759,0.0566279,-0.0853871,-0.0834666,-0.470 2438,0.02445,0.1917723,0.0189927,-0.5183167,-0.1053316,0.0606307,-0.06 55403,-1.4470337,0.3650994,-0.035786,-0.1779978,-0.0418178,0.4312163,0 .4158453,-0.0665566,0.1307563,0.6394769,0.0646081,-0.0075896,0.0556662 ,-0.0178283,0.0238748,0.0752949,0.0446859,0.045929,-0.1491936,-0.08737 7,0.0631691,-0.0195007,0.0652812,-0.0066206,-0.0527943,-0.0720383,0.02 42959,0.020822,-0.0548771,-0.090409,-0.0100568,-0.0697833,-0.0860315,- 0.1114788,0.0072193,-0.0113825,0.0208703,-0.0291978,0.0413377,0.015044 2,0.1139478,-0.0699201,-0.0924526,0.0432273,0.0030713,-0.0867961,-0.02 25458,-0.0720872,0.0037403,-0.0968346,-0.0742925,0.0520569,0.0015319,0 .0303319,-0.0217261,-0.1174786,0.045222,0.0346711,0.0530804,-0.1877673 ,-0.022802,-0.0073111,0.041578,-0.3041834,-0.0435363,-0.103621,0.01766 64,-0.1181894,0.1166548,-0.0825927,0.0118114,-0.0685755,0.1902057,-0.1 441702,-0.0823661,0.1583347,-0.0605963,-0.0254672,-0.2807753,-0.031404 1,0.0704727,-0.4314823,0.1488065,0.0621837,-0.1429032,0.0399641,0.0919 209,0.044647,0.0597008,-0.2891617,1.8053548,-0.1092606,-0.0671803,-0.1 311867,-0.0744918,-0.0250029,0.2901748,-0.0416511,0.0932735,-0.3458592 ,-0.0389373,-0.0670585,-0.0485463,-0.0678202,0.0738376,0.0443485,-0.02 50387,0.0110456,0.1862602,0.0745416,0.0503846,-0.0383601,0.0522793,-0. 0078044,0.0801134,-0.0246944,0.0642967,0.0733424,0.0888345,0.0561639,0 .0404717,0.0556108,0.0138323,-0.0608678,0.0336427,-0.0568551,0.0055919 ,-0.3271271,0.0696176,-0.0442988,0.0840618,-0.4975768,0.3458195,-0.139 6553,0.4415074,-2.0419183,0.3940383,-0.1044658,0.2830554,-0.0896327,0. 5941362,-0.6179193,0.0883612,-0.2076445,0.7296363,-0.0222428,-0.064233 3,-0.0643837,-0.0559045,-0.1345016,0.1114994,-0.0428598,-0.0685346,0.0 16803,-0.1547178,0.0432916,-0.0690743,0.0186528,-0.0090118,0.1196634,0 .0622061,-0.0030939,0.0252365,0.0698693,0.0136977,0.0316871,0.0165993, 0.0506054,-0.027157,0.0116729,0.0070557,-0.1657978,0.0950624,0.0645122 ,-0.0356521,0.0647705,-0.0133714,0.0908255,-0.0282989,0.066333,0.01330 94,0.0663485,0.0590248,0.0461064,0.0580837,-0.0095369,-0.0759973,0.049 5715,-0.0777867,0.0076855,-0.0913658,0.0529317,-0.0218275,0.0563613,-0 .1376796,0.009476,0.0434026,-0.0692653,-0.0920722,-0.0268891,0.0697734 ,0.0626312,0.0560849,-0.0868544,-0.0495986,-0.0119499,-0.0207154,-0.08 90747\Polar=134.7650886,-12.1312102,150.1672112,11.7314184,-19.1609144 ,253.2835267\Quadrupole=-3.4068383,0.3079094,3.098929,-2.4541082,-2.82 21383,-1.6156906\PG=C01 [X(C15H20O7)]\NImag=0\\0.55584969,-0.04551869, 0.54700518,0.00437781,0.03079460,0.48883617,-0.09176932,-0.00015962,0. 00567314,0.33773472,0.00108105,-0.06870761,0.00806915,0.00378428,0.116 90481,0.03523860,0.01072963,-0.19826169,0.03861921,-0.02168530,0.40076 707,-0.00545718,0.00244756,-0.03306820,-0.15910847,0.01578567,-0.02726 365,0.40687670,0.00389577,0.00130650,-0.00834712,0.02281864,-0.0680576 7,0.01080607,-0.09144937,0.52387258,-0.04379212,-0.00065167,-0.0347785 1,0.00857850,0.00202699,-0.09187999,-0.04529339,0.03811339,0.59781689, 0.00364521,-0.00152983,0.01359468,-0.04924560,-0.04680444,-0.00557131, -0.07531952,-0.04098766,-0.00133351,0.17272265,0.00082427,-0.00278177, 0.01134742,-0.03724393,-0.00404667,-0.01026453,-0.02862610,-0.17317102 ,-0.00712716,0.10569607,0.30561776,0.00254007,0.00171282,-0.00563176,0 .00146093,-0.00600969,0.01635002,0.00866684,0.02699885,-0.09931814,-0. 02713265,-0.05523318,0.39979865,-0.02493931,-0.01035023,-0.00446106,-0 .00029721,0.00211229,-0.00199235,-0.00380112,-0.00425533,0.02288805,-0 .06915735,-0.01194101,-0.00502610,0.53634722,-0.03623323,-0.00156110,- 0.01351951,0.00469353,0.00299654,-0.00007165,-0.00632427,-0.01235336,0 .04005573,-0.00980860,-0.08750977,-0.01166282,0.03661757,0.65035623,0. 00764147,-0.00507629,0.01860304,-0.01476326,-0.00587910,-0.00864875,0. 02280270,0.02299755,-0.02304630,0.01083591,0.01437197,-0.20131184,-0.0 4144477,0.01334078,0.44146471,-0.10867151,-0.03713142,0.00233945,0.003 00332,0.00255932,-0.00113906,0.00795345,0.00539824,-0.00055284,0.00757 961,-0.00131126,0.00134433,-0.19509205,-0.00007180,-0.02424664,0.55270 437,-0.03524726,-0.16177907,0.00851833,0.00129230,0.00451216,0.0010464 3,0.00549996,0.00149471,0.00389189,0.00452230,0.00086777,0.00469614,-0 .00105416,-0.08623181,-0.00100352,-0.04934457,0.54081843,0.00117366,0. 00965307,-0.06611911,0.01445474,0.03021203,-0.03160670,-0.00066182,0.0 0287861,-0.00180358,-0.02959652,0.00357975,-0.03733652,-0.02928848,-0. 00099587,-0.07216630,0.00408004,0.03569511,0.50454093,0.00762433,-0.01 373852,-0.00453271,-0.00003812,0.00125043,-0.00078473,-0.00033119,0.00 019488,-0.00007850,0.00283606,-0.00188272,0.00038080,-0.01953560,0.027 00979,0.01125589,-0.11320627,0.09480789,0.03902380,0.12329124,0.014848 24,-0.02657190,-0.01129976,-0.00020100,0.00325813,0.00054235,-0.000055 37,-0.00055005,-0.00010094,-0.00018689,0.00021410,0.00068722,-0.001370 01,0.00120671,-0.00042915,0.09538108,-0.20484208,-0.06238260,-0.102171 40,0.21884252,-0.00348677,0.00641912,0.00428767,0.00002607,-0.00046792 ,0.00180188,-0.00032462,0.00026445,0.00014241,-0.00005330,-0.00022634, 0.00146409,-0.00622226,0.00850077,0.00476717,0.03845103,-0.06289449,-0 .07488354,-0.04713733,0.07414595,0.09762568,0.00071766,-0.00056469,0.0 1464002,0.00311758,-0.00301551,0.00387944,-0.00614801,-0.00607327,0.00 178310,-0.00737454,0.00460820,-0.01351391,0.01247607,0.00326965,-0.033 74495,-0.09555897,0.00303763,0.00322582,0.00188064,-0.00269232,0.01427 580,0.32838845,0.00105118,0.00375219,0.03116789,-0.00298562,-0.0060070 4,0.00876955,-0.00422091,-0.00140856,-0.00181905,0.00003236,0.00261646 ,-0.00077182,0.00141678,0.00026200,0.00119079,0.00206192,-0.06560950,0 .00786484,0.00032449,0.00842335,-0.02647403,-0.00921963,0.10515633,0.0 0124907,0.00161660,-0.03380753,0.00356523,0.00886755,-0.00606958,0.002 43167,-0.00360269,0.00418671,-0.00549288,0.00207089,-0.00384002,0.0013 5627,0.00141733,-0.02545510,0.03342667,0.00558107,-0.21435032,0.004513 57,-0.00331392,-0.03614482,0.03682984,-0.02191103,0.42405460,0.0064901 1,0.00568436,0.00384690,-0.00446140,-0.00417229,0.00310517,0.00123585, 0.00367637,-0.00260029,0.00181745,-0.00276131,0.00602883,-0.00406182,0 .00022789,0.00146094,0.00171194,0.00043328,-0.02233858,0.00086109,0.00 048053,0.00829539,-0.17691487,0.00595311,-0.01989248,0.45324143,0.0038 5428,0.00029615,0.00423300,-0.00238210,-0.00029953,-0.00249862,0.00185 075,0.00050004,0.00054893,-0.00093129,0.00013468,-0.00030071,0.0009813 9,-0.00124831,-0.00087597,0.00173805,-0.00324562,0.00161268,-0.0020266 9,0.00070967,-0.00308673,0.00193171,-0.07004150,-0.00137021,-0.0643573 0,0.58100288,0.00010014,0.00364286,-0.00116622,0.00042003,-0.00264707, 0.00424923,-0.00202083,0.00130123,-0.00210301,0.00015696,-0.00072567,0 .00174787,0.00036686,0.00048623,-0.00384166,-0.03558944,0.00274398,-0. 04018249,-0.00217144,0.00076346,0.00212132,0.02171809,-0.00396547,-0.0 6842573,-0.07941246,0.04879252,0.54686094,0.00289620,0.00438000,-0.033 28601,-0.00742545,-0.00041176,-0.00166864,0.00119115,0.00027831,-0.001 95760,-0.00037874,-0.00038466,0.00069706,0.00020611,0.00023300,-0.0010 5980,-0.00116013,-0.00226910,0.00081439,-0.00010020,0.00012230,-0.0003 8090,-0.03446486,-0.02332277,-0.00503107,-0.07920499,-0.03082063,0.018 68857,0.53280303,0.00212416,0.00079184,0.00177900,-0.00103948,-0.00008 787,-0.00091846,0.00046196,0.00104678,-0.00003101,0.00019513,-0.000507 08,0.00079042,-0.00062812,-0.00006591,-0.00004316,-0.00031708,0.000819 01,-0.00586146,-0.00017099,-0.00021703,0.00062761,0.00637946,0.0074208 5,0.00037529,-0.02774454,-0.15900051,0.01250083,-0.02761130,0.56786969 ,-0.01266816,-0.00033010,-0.01476623,0.00316251,-0.00065958,0.00343383 ,-0.00170814,-0.00035307,0.00006565,0.00037905,0.00049019,-0.00034432, 0.00016513,0.00064390,-0.00038633,-0.00102719,-0.00228635,0.00577762,0 .00006584,-0.00000846,-0.00036164,-0.01626317,-0.01101259,0.00032612,0 .00867743,0.00323567,-0.08269393,-0.01678321,0.02870997,0.49666817,-0. 18132246,0.02021810,-0.03932454,0.00203234,-0.00059658,-0.00419559,-0. 00181743,0.00005349,0.00115564,0.00021735,-0.00006326,0.00036557,-0.00 058424,0.00084898,-0.00051427,-0.01718456,-0.01193741,0.00348994,0.000 90879,0.00268819,-0.00005466,-0.00110614,0.00188807,-0.00408222,0.0031 4261,-0.00036071,0.01802785,-0.07647175,-0.00057501,0.02180467,0.53165 858,0.01120343,-0.07736245,-0.00302709,0.00252013,-0.00058711,0.001359 31,0.00048633,-0.00106118,0.00144512,-0.00001507,-0.00000760,0.0002682 1,-0.00132208,-0.00527935,0.00188401,-0.03279641,-0.00442767,-0.009188 50,-0.00106907,-0.00043775,-0.00024634,0.00316676,0.00248793,-0.002412 62,-0.00141454,-0.00246014,0.02937526,0.00417442,-0.07879175,0.0072593 3,-0.04008531,0.54655356,-0.01779911,0.00421772,-0.08796422,-0.0464930 3,0.00174468,-0.02978401,0.00503247,0.00137140,-0.00657366,-0.00136184 ,-0.00117056,0.00051794,0.00219495,0.00293971,-0.00203873,0.00842088,- 0.00310824,0.01034041,-0.00018121,-0.00035979,-0.00019711,-0.00343340, -0.00083905,-0.00283732,0.01239697,0.01147656,-0.00670397,0.00182526,- 0.01202537,-0.16985878,-0.02517190,0.03265533,0.52455985,-0.02362318,- 0.04476053,0.01034652,0.00207864,0.00070470,-0.00060493,0.00166706,-0. 00067689,0.00215663,-0.00007839,0.00035847,-0.00080752,-0.00000453,-0. 00332299,0.00230027,-0.00776729,0.00351347,-0.00870688,-0.00022868,-0. 00079315,0.00019467,0.00216313,0.00031587,0.00218146,-0.00062699,0.001 64485,-0.00177632,-0.00505028,-0.00784876,0.00460076,-0.09921295,-0.05 986419,-0.00483139,0.12918430,-0.01449609,-0.01644113,0.00557673,0.002 01894,0.00269132,-0.00039308,0.00011362,-0.00108368,0.00068115,0.00046 090,0.00117123,-0.00105502,0.00030678,-0.00141622,0.00207161,-0.002797 74,0.00298207,-0.00319881,0.00033159,0.00085431,0.00015586,-0.00033977 ,0.00010552,0.00075417,0.00231754,0.00231972,-0.00060227,-0.00927975,- 0.01506930,0.01003701,-0.06444309,-0.18709627,-0.00664345,0.12535081,0 .28507652,-0.00265577,-0.00861929,0.00302455,-0.00070370,-0.00115847,0 .00183013,0.00121445,0.00009632,0.00124207,-0.00062484,-0.00071538,0.0 0059169,-0.00040946,-0.00039958,-0.00006577,-0.00260930,0.00025083,-0. 00242794,-0.00009482,0.00035695,0.00008659,0.00163256,-0.00027331,0.00 254515,-0.00599255,-0.00396584,-0.00709710,0.02225094,0.04461013,-0.01 578470,0.01952014,0.03571232,-0.09712798,-0.00834981,-0.08984635,0.587 77140,-0.00037768,-0.00136090,0.00358716,0.00277592,0.00127897,0.00070 252,-0.00286129,0.00002791,-0.00196885,0.00131888,0.00099511,-0.000170 24,-0.00014770,0.00005282,0.00047199,0.00016995,-0.00053873,0.00069178 ,0.00004161,0.00019775,-0.00002158,-0.00054135,0.00042597,-0.00111962, 0.00173306,0.00028839,0.00130119,-0.00361893,-0.00445138,0.00008715,-0 .00156812,-0.00496784,0.02351943,-0.01509817,-0.01417861,-0.02218587,0 .01668833,-0.00091362,0.00149055,0.00057903,0.00150776,-0.00063577,0.0 0039399,-0.00122910,0.00039548,-0.00123153,0.00059588,0.00020177,0.000 00593,-0.00007049,0.00012781,0.00005742,0.00043591,-0.00019038,0.00053 450,0.00000494,-0.00016982,-0.00001950,-0.00010208,0.00010731,-0.00061 353,0.00063189,0.00109858,0.00191164,-0.00343061,-0.00674773,0.0001677 6,-0.00387391,-0.01100005,0.04241937,-0.01698348,-0.03820586,0.0260095 5,0.02214329,0.05388397,-0.00065298,-0.00160850,0.00182045,0.00091722, -0.00008477,-0.00001975,-0.00045983,-0.00008620,-0.00016591,0.00036538 ,0.00033107,-0.00026319,-0.00009300,-0.00032526,0.00056390,-0.00052967 ,0.00030460,-0.00098765,-0.00001356,-0.00002151,0.00003267,0.00013800, 0.00002687,0.00012453,-0.00056360,-0.00032510,-0.00050700,0.00067521,0 .00270598,0.00006225,-0.00075372,-0.00205971,-0.00806994,0.00495041,0. 07252544,-0.48529565,-0.00421472,-0.06979264,0.49108155,-0.01983331,0. 02415107,0.01478317,0.00287494,-0.00108148,0.00066972,-0.00033991,0.00 008918,-0.00006027,0.00020732,-0.00005339,-0.00007169,-0.00018270,-0.0 0020748,-0.00005296,0.00092812,0.00285351,0.00059300,-0.00010443,-0.00 142166,-0.00023567,0.00007921,-0.00082751,-0.00000210,-0.00047073,0.00 129607,0.00025052,-0.00118973,0.00148747,-0.00050764,-0.12088015,0.095 64845,0.05334943,0.00967071,-0.02240236,-0.00678356,0.00051523,0.00077 661,-0.00084880,0.13114160,0.00246186,-0.00033492,-0.00238735,-0.00050 786,0.00040007,0.00013893,-0.00011013,0.00005344,0.00016996,0.00000837 ,0.00001237,-0.00005102,-0.00001861,0.00059024,0.00011935,0.00000163,0 .00010751,0.00036178,-0.00021884,0.00056219,-0.00002078,-0.00003265,-0 .00007301,0.00017942,-0.00044522,-0.00009528,-0.00023874,-0.00047989,0 .00377931,0.00108423,0.09623312,-0.17742299,-0.07236163,0.00142748,-0. 03991383,-0.00675519,-0.00004912,0.00029028,-0.00148369,-0.09716984,0. 21062982,-0.00965759,0.00857705,0.00501915,0.00133239,0.00025695,0.001 97416,-0.00051584,0.00006326,0.00011466,0.00014579,0.00007161,-0.00004 697,-0.00010979,0.00010043,0.00004934,0.00056889,0.00014702,-0.0004067 6,0.00013895,0.00009094,0.00016326,0.00022520,0.00058968,0.00022543,-0 .00019776,-0.00310580,0.00032684,0.02067461,-0.02456569,-0.01606261,0. 05214031,-0.07393709,-0.09500947,-0.00253356,0.00836771,0.00709980,-0. 00090988,0.00022958,0.00080416,-0.05845449,0.07971502,0.09820008,-0.00 083630,-0.00032389,-0.00009204,0.00039220,-0.00014058,-0.00005856,-0.0 0003167,-0.00003972,0.00013340,0.00001463,0.00003948,-0.00007576,0.000 03274,0.00000840,0.00006163,0.00013172,-0.00006375,-0.00018592,-0.0000 8932,0.00005549,0.00006005,0.00197736,0.00054855,0.00065981,0.00737840 ,-0.01401405,-0.00744915,-0.09354710,0.08106173,0.04464208,0.00149618, 0.00300721,0.00306902,0.00036721,0.00017458,-0.00047498,0.00005796,-0. 00011827,-0.00018231,0.00035787,0.00005250,-0.00015505,0.11819335,0.00 076472,-0.00029681,-0.00030984,-0.00019702,0.00023336,0.00038230,-0.00 008206,-0.00016268,-0.00012259,-0.00002255,0.00007459,-0.00001320,0.00 005673,-0.00000907,0.00001821,-0.00007432,-0.00027207,0.00013135,0.000 07884,0.00017386,0.00021259,-0.00050438,0.00299769,0.00079686,0.013971 74,-0.02557533,-0.01458007,0.08121543,-0.20805958,-0.07936280,-0.00091 813,0.00053454,0.00202735,-0.00008937,0.00169625,-0.00005385,0.0000540 1,0.00022269,0.00003750,-0.00030470,0.00033575,0.00069780,-0.09711942, 0.22214376,0.00224402,-0.00156574,0.00031265,-0.00058048,0.00067466,0. 00009527,0.00003134,0.00002288,0.00002759,-0.00002534,0.00003836,0.000 01953,0.00004036,-0.00014218,0.00003418,-0.00010250,-0.00004602,-0.000 57943,-0.00000431,0.00025549,0.00001060,-0.00030362,-0.00047877,-0.000 14699,-0.00356659,0.00791604,0.00541324,0.04478829,-0.07799562,-0.0911 2183,0.01474100,-0.02968151,-0.01892287,-0.00118264,0.00030481,0.00364 191,-0.00036097,-0.00017728,0.00047617,0.00016039,0.00137914,-0.006027 93,-0.04400950,0.08387259,0.10228819,0.00390592,0.00050153,-0.00048350 ,-0.00227666,0.00038947,-0.00294801,0.00141088,-0.00024306,0.00079955, -0.00050120,0.00011167,-0.00087624,0.00066808,-0.00012067,0.00033633,0 .00062964,0.00095294,0.00329876,0.00006953,-0.00026935,-0.00041382,-0. 00537510,-0.00627217,-0.00078526,-0.03070464,0.00146155,-0.01297031,-0 .21139948,0.02847110,-0.06888284,-0.02217936,-0.00045486,-0.01486167,0 .00384116,-0.00021078,0.00260360,0.00031288,-0.00027355,0.00067142,0.0 0148857,-0.00100423,-0.00025727,-0.03506690,0.00665970,-0.01241191,0.4 4339972,-0.00035765,0.00032801,0.00092277,0.00073346,0.00070490,0.0002 9932,-0.00045681,-0.00045136,0.00011705,-0.00001584,0.00040462,-0.0004 9708,0.00038446,0.00001726,0.00005518,0.00021596,-0.00048299,0.0031028 5,0.00008949,0.00010275,-0.00026617,-0.00957212,-0.00511271,-0.0011684 8,-0.02738740,0.00679270,-0.01237348,-0.00656261,-0.09020132,0.0122844 7,0.00346909,0.00039288,0.00154530,0.00088749,0.00149518,0.00113376,0. 00101742,0.00043354,-0.00003913,-0.00096839,0.00056708,0.00156015,0.02 678315,0.00564736,0.01310041,0.16294430,0.35347495,0.00571068,0.002987 26,-0.00605762,-0.00541241,-0.00008727,-0.00289965,0.00256297,0.000488 53,0.00003322,-0.00063780,-0.00063298,0.00035967,0.00009773,-0.0002341 3,0.00002640,0.00078728,0.00116833,-0.00259993,-0.00001910,-0.00010297 ,0.00028363,0.00450386,0.00238557,0.00339124,0.00351468,-0.00288915,0. 00147550,-0.03596919,0.02567494,-0.09618791,-0.04761478,0.00356829,-0. 02111986,-0.00063814,0.00045114,0.00145771,-0.00097513,-0.00068780,0.0 0080196,-0.00018122,0.00004764,0.00467621,0.00235989,0.00338725,0.0080 7644,0.00141905,-0.18602800,0.20877365,-0.00063798,-0.00024108,0.00038 835,0.00096546,0.00015633,0.00067578,-0.00063073,-0.00012208,-0.000240 34,0.00015762,0.00016970,-0.00001985,0.00001463,0.00005496,-0.00008889 ,0.00001057,-0.00027229,0.00099158,-0.00000092,0.00003647,-0.00010399, -0.00189046,-0.00172942,-0.00055723,-0.00508814,0.00391983,-0.00299290 ,-0.03161262,-0.03490706,0.01480915,0.00056432,-0.00235576,-0.00060272 ,-0.00052569,0.00027349,0.00120540,0.00113482,0.00045667,0.00020453,0. 00007884,0.00034716,-0.00012471,0.00065240,0.00005345,0.00071571,-0.15 137693,-0.15182590,0.07175252,0.18717912,-0.00077325,-0.00070135,0.000 14049,0.00052903,-0.00009950,0.00039772,-0.00021234,0.00001049,0.00002 227,0.00005118,-0.00000226,-0.00000198,-0.00003454,0.00000796,-0.00000 685,-0.00026471,-0.00012226,0.00018749,0.00000186,-0.00001275,-0.00001 774,0.00014768,0.00025552,0.00017704,-0.00060805,0.00020828,0.00012312 ,0.00454599,0.00149788,-0.00039389,0.00128407,0.00212228,0.00122414,0. 00090942,-0.00098347,-0.00053825,-0.00057992,-0.00029102,-0.00041835,- 0.00020202,-0.00061091,-0.00059874,0.00164773,0.00017366,0.00013913,-0 .19254475,-0.27785534,0.15101649,0.18560525,0.27596262,-0.00009920,0.0 0045148,-0.00003506,0.00083200,0.00011821,0.00025588,-0.00070007,-0.00 018225,-0.00025497,0.00020210,0.00022212,-0.00016490,0.00003051,0.0001 3969,-0.00002481,0.00022783,-0.00027774,0.00141385,0.00003886,-0.00001 422,-0.00010713,-0.00223428,-0.00095643,-0.00066040,-0.00246009,0.0007 7201,-0.00212849,-0.01404699,-0.01369626,0.00606121,-0.00515072,-0.003 66941,0.00045468,0.00165149,-0.00017336,0.00095035,0.00123228,0.000161 42,-0.00011419,0.00013405,0.00010157,-0.00045751,-0.00027152,0.0007797 7,-0.00010817,0.10554601,0.16708710,-0.10334208,-0.08596315,-0.1512944 0,0.09819312,-0.00037860,-0.00057137,-0.00060399,0.00040923,0.00033326 ,-0.00036518,-0.00011564,-0.00025796,0.00022917,-0.00011477,0.00008758 ,-0.00051715,0.00037337,-0.00020071,-0.00017135,-0.00062223,0.00125122 ,0.00695916,0.00087194,-0.00092277,-0.00153363,-0.03360782,0.02763894, -0.00222489,-0.09637774,0.08481865,0.04131859,0.00824291,-0.01372814,- 0.00435676,0.00026705,-0.00003945,-0.00086073,-0.00010079,-0.00011784, 0.00035180,-0.00014233,0.00005930,0.00003747,0.00009322,0.00003238,0.0 0000494,-0.00175358,-0.00273270,0.00062427,0.00187274,0.00133196,0.000 32349,0.00027701,0.00023393,0.00017738,0.11754979,-0.00012244,-0.00022 688,-0.00012128,0.00016083,0.00011109,0.00032571,-0.00011146,-0.000088 31,-0.00004698,0.00014161,0.00003246,0.00010808,-0.00027069,0.00029201 ,0.00041457,-0.00019606,0.00059511,-0.00071272,0.00030884,-0.00002390, 0.00128984,0.00476802,0.00517801,0.00273491,0.08866158,-0.22379691,-0. 07675300,0.01335995,-0.02522461,-0.00984607,0.00097643,-0.00063215,-0. 00209768,-0.00046170,0.00058099,0.00052992,-0.00004497,-0.00002827,0.0 0013301,-0.00056873,0.00038692,0.00126635,-0.00278521,-0.00351935,0.00 173956,-0.00028246,0.00277627,0.00031483,-0.00001713,0.00029123,0.0000 4731,-0.09934727,0.23231857,0.00018928,-0.00009114,-0.00013629,0.00002 901,0.00003747,-0.00011220,0.00002986,-0.00003799,0.00001074,0.0000724 6,-0.00003015,-0.00005778,-0.00021456,0.00012591,0.00024901,-0.0020819 4,0.00177546,0.00386122,0.00078333,-0.00084564,0.00039611,-0.01128519, 0.00990581,0.00306154,0.03867668,-0.06799225,-0.07883012,-0.00154378,0 .00618371,0.00573102,-0.00055824,0.00029707,0.00045751,0.00002589,-0.0 0004338,0.00001059,-0.00003245,-0.00008274,0.00002810,0.00014268,0.000 14761,0.00006594,0.00079091,0.00150060,-0.00006450,-0.00005406,-0.0001 2413,-0.00007350,-0.00004506,-0.00000914,-0.00008071,-0.04496106,0.077 44974,0.10507347,-0.00158304,-0.00084365,-0.00104759,0.00141059,0.0005 8848,0.00012498,-0.00093231,-0.00075465,0.00023746,-0.00030448,0.00057 743,-0.00123459,0.00122711,0.00013183,-0.00077492,-0.00546292,0.001707 18,-0.00010708,0.00022744,-0.00044250,-0.00056316,0.00519627,0.0059267 0,-0.04240641,-0.07041153,0.00707036,0.03447375,0.00093342,-0.00249131 ,0.02001465,-0.00226053,-0.00302115,-0.00306204,0.00022920,-0.00115448 ,0.00285664,-0.00044248,-0.00044480,0.00010467,0.00006198,0.00005432,- 0.00022063,0.00026330,-0.00059924,-0.00014206,0.00163120,-0.00012015,0 .00036095,0.00074535,0.00007831,0.00059198,0.00105857,-0.00317404,0.01 799146,0.14542140,-0.00082809,-0.00052889,-0.00083595,0.00065519,0.000 49231,0.00012611,-0.00035462,-0.00046661,0.00005906,0.00016114,0.00036 045,-0.00024982,-0.00004689,0.00030737,0.00042735,0.00072731,0.0001545 3,0.00029959,-0.00013504,0.00036050,0.00050004,0.00272650,0.00572763,0 .00552462,0.00979267,-0.10734580,0.01400216,-0.00331556,-0.00282462,0. 03723821,-0.00315654,-0.00498941,-0.00356205,-0.00033679,-0.00041273,0 .00291587,-0.00040981,-0.00063416,0.00017568,-0.00027588,0.00041638,0. 00067810,0.00133683,0.00250182,-0.00129659,0.00058735,0.00185184,-0.00 074517,0.00039301,0.00000198,-0.00002462,0.00274473,0.00868709,-0.0295 6140,-0.07877314,0.30233720,0.00020752,-0.00194816,0.00078536,-0.00057 996,0.00142940,-0.00235710,0.00109643,-0.00164864,0.00182201,-0.001796 33,0.00093980,-0.00284923,0.00351575,0.00019932,-0.00108402,-0.0081196 7,0.00159474,0.00653887,0.00034022,0.00001965,-0.00019208,-0.02629825, 0.00840664,-0.05356949,0.03165761,0.04446385,-0.23291039,0.00128905,0. 00800803,-0.03132221,0.00147603,0.00296392,0.00465211,0.00143766,0.002 30240,-0.00306867,0.00020193,0.00033553,-0.00000394,-0.00019052,-0.000 06564,0.00026960,-0.00040963,0.00052057,0.00021408,0.00113527,0.000007 01,0.00345127,-0.00020213,-0.00039661,-0.00038025,0.00552677,0.0010802 4,-0.03472195,-0.06737746,0.04718254,0.49278043,0.00059237,-0.00027668 ,0.00004083,-0.00058005,0.00010539,-0.00031469,0.00052211,-0.00000555, 0.00010370,-0.00041587,-0.00002608,0.00000914,0.00055261,-0.00015400,- 0.00046097,-0.00118136,0.00048291,-0.00118000,-0.00024972,0.00017049,0 .00028213,-0.00106800,0.00050390,-0.00350240,-0.00541756,-0.00004487,0 .01430493,-0.00044654,0.00128956,-0.00035683,0.00052262,0.00040552,0.0 0108914,-0.00003856,0.00039058,-0.00085080,0.00013775,0.00005137,-0.00 004909,-0.00002999,-0.00004272,-0.00015117,0.00053997,0.00039695,0.000 20651,-0.00076832,-0.00006798,-0.00043187,-0.00019947,-0.00001530,-0.0 0004976,0.00189639,-0.00046229,0.00122197,-0.08025956,0.04285586,0.031 24251,0.56791181,-0.00010533,0.00087168,-0.00025550,0.00009697,-0.0006 1169,0.00072338,-0.00032541,0.00064428,-0.00053345,0.00053841,-0.00043 351,0.00083806,-0.00105821,0.00011116,0.00023809,0.00163912,-0.0000375 4,-0.00143783,0.00001253,-0.00014220,0.00007544,0.00406960,-0.00184512 ,0.00570780,-0.00586787,0.00620824,-0.01440856,0.00011009,0.00559316,0 .00604834,-0.00069560,-0.00112971,-0.00075888,-0.00045686,-0.00103529, 0.00100036,-0.00005640,-0.00013577,0.00002290,0.00011218,-0.00009898,- 0.00029931,0.00062954,-0.00086060,0.00057507,-0.00020928,-0.00178502,- 0.00176983,-0.00013858,0.00013368,0.00059064,-0.00045176,0.00180797,0. 00349144,0.04589932,-0.16691096,-0.06285971,0.03409866,0.52356184,-0.0 0002013,0.00057843,-0.00018395,0.00012029,-0.00048261,0.00085084,-0.00 033784,0.00053022,-0.00058988,0.00044038,-0.00033808,0.00086859,-0.000 86550,0.00010386,0.00007979,0.00124020,-0.00052312,-0.00176666,-0.0002 0716,0.00014880,0.00025506,0.00338364,-0.00201102,0.00534481,0.0171785 7,-0.03025478,-0.04648813,0.00085413,0.00273653,0.00195474,-0.00033700 ,-0.00162216,-0.00088964,-0.00045521,-0.00070007,0.00103504,-0.0000347 8,-0.00010946,0.00003986,0.00001810,0.00012781,-0.00025739,0.00154667, -0.00068216,-0.00129531,-0.00065540,-0.00109184,-0.00057048,-0.0000628 3,0.00010928,0.00045301,-0.00016207,0.00205465,-0.00307777,0.01902672, -0.03343260,-0.11917425,0.02716687,-0.07208391,0.57440218,-0.00009577, 0.00005275,-0.00000432,0.00006705,-0.00001622,0.00003205,-0.00004347,0 .00001372,-0.00001820,0.00002534,-0.00001128,0.00001329,-0.00004002,0. 00002860,0.00002218,0.00016402,-0.00010151,0.00006642,-0.00000144,-0.0 0001471,-0.00010884,0.00062594,-0.00035600,-0.00008615,-0.00201973,0.0 0175764,-0.00029585,0.00007774,0.00025747,-0.00007788,-0.00008119,0.00 006786,-0.00007852,0.00001197,-0.00007375,0.00008408,-0.00000938,-0.00 000033,-0.00000027,0.00001570,-0.00003763,0.00003304,-0.00014805,-0.00 001087,-0.00010378,0.00004595,0.00006390,0.00015455,0.00005211,-0.0000 0971,-0.00001373,0.00004533,0.00000172,0.00060850,-0.00251311,-0.00128 254,0.01663403,-0.06086746,-0.02166312,0.03825922,0.05975315,-0.000040 64,-0.00009370,-0.00004704,0.00007761,0.00004249,0.00007084,-0.0000645 0,-0.00004527,-0.00002331,-0.00000280,0.00003331,-0.00002900,0.0000386 1,0.00002396,-0.00002698,-0.00014050,-0.00002307,0.00009504,-0.0000183 2,0.00003580,0.00004878,-0.00036466,0.00032754,-0.00001081,0.00322976, -0.00362035,-0.00244973,0.00032211,-0.00148613,-0.00029735,-0.00005911 ,0.00043460,0.00004070,0.00001419,0.00005609,-0.00007774,0.00001450,0. 00003363,-0.00001363,-0.00002971,0.00001497,0.00017765,-0.00040630,0.0 0072126,0.00024713,-0.00022391,0.00028262,0.00021100,0.00008680,-0.000 00381,-0.00004948,0.00012027,0.00016800,-0.00118889,0.00811292,0.00773 291,-0.03465099,-0.02475576,-0.10444494,0.11663604,0.02016306,0.111836 49,0.00001467,-0.00007344,0.00014343,-0.00009081,0.00007545,-0.0002440 1,0.00014186,-0.00007445,0.00015855,-0.00009782,0.00003280,-0.00016008 ,0.00015275,0.00004459,0.00004216,-0.00007520,-0.00003449,0.00045266,0 .00000387,0.00002333,-0.00006462,-0.00024178,-0.00000250,-0.00046239,0 .00231306,-0.00288376,0.00169316,-0.00051256,-0.00054599,0.00004832,0. 00000099,0.00002989,0.00015904,0.00007691,0.00017441,-0.00016782,0.000 00010,0.00000215,0.00000809,-0.00000713,0.00002927,0.00001858,-0.00005 049,0.00007210,-0.00000045,0.00027916,0.00008378,0.00010808,-0.0000177 6,-0.00001909,-0.00001750,0.00004682,0.00006255,-0.00104304,0.00683324 ,-0.00051396,-0.02588776,0.04100072,0.10526657,-0.25768248,-0.05076066 ,-0.10770836,0.28671928,-0.00010606,0.00014839,0.00015069,0.00003127,- 0.00005606,-0.00006463,0.00000189,0.00004341,0.00003693,0.00005110,-0. 00002236,0.00001051,-0.00009521,0.00002876,0.00012063,0.00047945,-0.00 031112,0.00043719,0.00003491,-0.00005331,-0.00021414,0.00162962,-0.001 21833,-0.00000809,-0.00139023,0.00203451,-0.00564097,-0.00084656,0.000 71770,0.00022085,-0.00003229,-0.00030168,-0.00012177,0.00005904,-0.000 07214,0.00013325,-0.00003010,-0.00001670,0.00001622,0.00004581,-0.0000 1202,-0.00011015,-0.00011380,-0.00059487,-0.00000454,0.00051290,-0.000 12059,0.00040650,0.00001105,-0.00001134,0.00000572,0.00008526,-0.00014 382,0.00032833,-0.00964701,0.01246912,0.00706341,-0.23873723,0.0725911 0,-0.08833806,0.00780549,-0.00341980,0.00187030,0.25721407,0.00006952, 0.00003424,0.00013440,-0.00011276,-0.00003062,-0.00008329,0.00011264,0 .00003006,0.00003939,-0.00011565,-0.00003326,-0.00001577,0.00014331,-0 .00000386,-0.00016030,-0.00062199,0.00021045,-0.00003161,0.00001326,0. 00000341,0.00020737,-0.00160145,0.00049963,-0.00087694,0.00114780,-0.0 0031036,0.00628689,-0.00053232,0.00000067,-0.00079937,0.00014522,0.000 06245,0.00024914,0.00002179,0.00011589,-0.00018087,0.00002514,0.000020 42,-0.00000348,-0.00001024,-0.00000229,-0.00000066,0.00002385,0.000025 83,-0.00007796,0.00002753,0.00010672,0.00040092,-0.00004235,0.00002404 ,-0.00006036,-0.00026564,-0.00004580,-0.00044153,0.02821207,-0.0183474 1,-0.00118821,0.07005760,-0.08252096,0.03518851,0.01228659,-0.00373476 ,0.00629590,-0.08889203,0.09258891,0.00009531,0.00002128,-0.00007877,- 0.00001998,-0.00004809,0.00013092,-0.00004670,0.00006072,-0.00008417,0 .00004573,-0.00003272,0.00010091,-0.00008282,-0.00004053,-0.00004676,- 0.00015219,0.00034843,0.00000936,0.00004467,-0.00001982,0.00022668,-0. 00100425,-0.00042264,-0.00098274,0.00259881,-0.00052443,0.00408043,0.0 0008763,0.00003789,-0.00045706,0.00013606,0.00012395,0.00005557,-0.000 04912,-0.00000433,-0.00006160,0.00001878,0.00002265,-0.00000955,-0.000 01917,-0.00002046,0.00003058,0.00028662,0.00003610,-0.00011475,0.00001 852,-0.00002765,-0.00002675,-0.00002978,0.00000953,-0.00001951,-0.0003 4631,0.00009761,-0.00031166,0.02297777,-0.01521369,0.00562816,-0.09320 229,0.04078019,-0.09768424,-0.02529410,0.00852609,-0.00911345,0.094478 17,-0.03561767,0.09842671,-0.00005137,-0.00002973,-0.00007231,0.000102 62,0.00005357,0.00003702,-0.00010472,-0.00009232,0.00000746,0.00005625 ,0.00006993,-0.00008711,-0.00003676,0.00000923,0.00008546,0.00012735,- 0.00016248,0.00035193,0.00003344,-0.00001266,-0.00009096,0.00016068,-0 .00003461,-0.00021133,0.00036236,0.00063621,-0.00118314,0.00124588,-0. 00168943,0.00083493,-0.00020389,0.00041253,-0.00022400,0.00000840,0.00 002688,-0.00000883,-0.00002099,0.00000540,-0.00000532,-0.00001162,-0.0 0000101,0.00020675,-0.00061454,0.00061122,0.00058648,-0.00017899,0.000 21358,-0.00034465,-0.00000336,-0.00012068,-0.00008518,-0.00009090,-0.0 0002023,-0.00010326,0.01500051,0.01445305,0.00299127,-0.18202823,-0.12 913463,-0.01791796,-0.00292490,-0.00262002,-0.00083289,-0.01705372,-0. 02004767,-0.00052038,0.18620831,-0.00006556,-0.00015871,0.00005363,0.0 0005699,0.00012831,-0.00013222,0.00000994,-0.00015264,0.00012272,-0.00 008152,0.00010907,-0.00021472,0.00019439,-0.00000215,-0.00001654,-0.00 034379,0.00005143,0.00041650,0.00000905,0.00001444,-0.00001469,-0.0005 6666,0.00043370,-0.00135251,-0.00055693,-0.00192937,0.00733673,-0.0010 8368,0.00003235,-0.00113842,0.00008713,0.00045257,0.00030884,0.0001812 6,0.00019295,-0.00024466,0.00002145,0.00004277,-0.00002532,-0.00001744 ,-0.00004398,0.00013206,-0.00023626,0.00071994,0.00054851,0.00030177,0 .00010482,0.00090664,0.00004345,0.00006023,0.00001494,0.00023500,0.000 11455,-0.00031555,-0.00663530,-0.02880528,-0.01749520,-0.12524281,-0.1 7646419,-0.01467279,-0.01106609,-0.00834587,-0.00034348,0.00731872,0.0 1128741,0.00187138,0.13746093,0.20208483,-0.00011750,-0.00012865,-0.00 007810,0.00013088,0.00007879,0.00002561,-0.00009048,-0.00009713,0.0000 1983,-0.00000193,0.00006855,-0.00011686,0.00006728,0.00003782,0.000006 01,-0.00012549,-0.00003081,0.00026075,0.00000432,0.00000211,-0.0000437 1,-0.00001973,0.00041172,-0.00115897,-0.00211138,-0.00304341,0.0044646 2,-0.00015473,0.00041520,-0.00163165,-0.00020679,0.00015893,0.00028534 ,0.00006950,0.00001006,0.00004912,0.00000508,0.00001222,-0.00002087,-0 .00001245,-0.00000517,0.00009154,0.00046002,0.00071671,-0.00182975,-0. 00023980,0.00032847,0.00063201,0.00015872,0.00007340,-0.00005494,0.000 33616,0.00022328,-0.00016699,-0.00884092,-0.02372784,-0.00812544,-0.01 605412,-0.01110271,-0.05573058,0.02091947,0.02052243,0.00534722,-0.010 76440,-0.00922922,0.00029754,0.01657547,0.02427075,0.05747357,0.001428 11,0.00295919,0.00071420,0.00000795,-0.00069472,-0.00001960,0.00001492 ,0.00200802,-0.00001277,0.00321314,-0.00223870,0.00537090,-0.12553897, 0.09575559,0.04791646,-0.01977322,0.02590867,0.01230442,-0.00517964,-0 .00061705,-0.00233468,0.00223622,-0.00104814,0.00043186,-0.00008583,0. 00004001,-0.00005037,0.00002781,0.00007863,0.00008513,-0.00001097,-0.0 0000833,-0.00025491,-0.00002351,-0.00026029,-0.00004663,-0.00003175,0. 00004454,-0.00000948,0.00029558,-0.00021414,-0.00000961,-0.00000626,-0 .00007722,-0.00005511,0.00004104,-0.00004707,-0.00002513,-0.00000322,0 .00001013,0.00001542,0.00031444,-0.00020570,0.00000435,0.00002200,-0.0 0017154,-0.00029764,-0.00012905,0.00015091,0.00002491,0.00002130,-0.00 002309,-0.00001331,0.00002460,-0.00001096,-0.00000738,0.00001197,-0.00 002246,-0.00000620,0.13351940,-0.00083627,0.00032802,0.00019418,0.0002 2941,-0.00035498,-0.00020435,-0.00178614,0.00241904,0.00151770,-0.0039 4005,0.00831152,-0.00087301,0.09740030,-0.19462745,-0.06690562,-0.0001 3189,-0.00126696,-0.00148455,0.00015366,0.00112188,0.00013697,0.000020 65,0.00037021,0.00079046,-0.00015691,0.00005657,0.00003458,0.00002944, -0.00001998,-0.00005250,-0.00017992,0.00031500,0.00016919,0.00015375,0 .00003105,0.00005012,-0.00004113,-0.00003247,-0.00000622,-0.00019324,- 0.00008135,-0.00005280,0.00000235,0.00002734,0.00002375,0.00001645,0.0 0001510,0.00006843,-0.00000714,-0.00001113,-0.00002803,-0.00012401,0.0 0002252,-0.00005361,-0.00001571,0.00006155,0.00027002,0.00015431,-0.00 014545,-0.00006012,-0.00001164,0.00000651,0.00001045,-0.00002213,0.000 04281,0.00000701,-0.00002675,0.00002073,-0.00000291,-0.10794966,0.2008 7039,0.00068661,0.00041674,-0.00090375,0.00104066,0.00107814,0.0010043 5,-0.00312367,-0.00879531,0.00213067,0.02251502,-0.01992065,-0.0356902 8,0.04865310,-0.06443145,-0.08065713,-0.00764622,0.00936661,0.00648599 ,-0.00273717,-0.00024263,-0.00113587,0.00117639,-0.00033787,0.00179680 ,-0.00018690,0.00025137,0.00019610,0.00011590,0.00000362,0.00002413,-0 .00003353,0.00020158,0.00007651,-0.00000963,-0.00012228,0.00003275,-0. 00005566,-0.00001544,-0.00004454,0.00000166,-0.00007671,-0.00003920,-0 .00001484,-0.00000960,0.00000154,-0.00000735,-0.00000546,0.00000724,0. 00000634,0.00000356,-0.00000616,0.00007090,-0.00014540,-0.00015931,0.0 0005707,-0.00008428,-0.00004132,0.00000185,0.00002360,-0.00000881,0.00 000504,-0.00000565,-0.00000577,-0.00000132,-0.00000127,-0.00000191,0.0 0000257,-0.00000576,0.00000079,-0.05732078,0.07774139,0.10173556,-0.00 570370,0.00259266,-0.00429554,0.00101046,0.00007128,0.00062284,0.00015 351,0.00144775,-0.00096854,0.00120016,-0.00066696,0.00367162,-0.110739 39,-0.10817738,0.01616412,-0.01542237,-0.02973193,0.00474872,0.0014768 0,0.00029134,0.00054146,0.00202768,0.00128714,0.00038312,-0.00017781,- 0.00007298,0.00003984,0.00026124,-0.00005439,0.00043277,0.00075530,-0. 00146375,0.00102982,-0.00123198,-0.00057380,-0.00019078,0.00010425,0.0 0007016,-0.00012825,-0.00004995,0.00011890,-0.00000364,-0.00000250,0.0 0000297,-0.00005422,-0.00009465,0.00006704,-0.00023220,0.00007271,0.00 000989,0.00009658,-0.00002434,0.00000741,0.00001291,0.00005574,0.00011 799,-0.00016984,-0.00006051,0.00001569,0.00000905,0.00000628,0.0000037 5,-0.00001304,0.00000210,-0.00001246,0.00000124,0.00001636,0.00000828, 0.00001537,0.00973601,0.01614604,-0.00271571,0.11629127,0.00010619,0.0 0080781,0.00038114,-0.00037758,-0.00020030,-0.00001204,0.00117814,0.00 207638,0.00000900,-0.00120642,-0.00149185,0.00494861,-0.10942626,-0.26 336505,0.02973435,0.00215515,0.00239591,-0.00041232,-0.00032729,0.0009 8966,-0.00021957,-0.00033343,0.00029170,-0.00097553,-0.00005628,-0.000 01589,-0.00006969,0.00006710,-0.00002272,0.00012685,0.00016367,0.00023 156,0.00022321,-0.00002014,-0.00003121,-0.00002986,0.00006362,0.000014 65,-0.00000060,-0.00009347,0.00000461,-0.00004401,-0.00000220,0.000009 91,0.00000205,-0.00005178,0.00002851,-0.00010208,0.00002974,0.00001031 ,0.00003390,0.00000295,-0.00000402,-0.00000283,0.00002476,0.00004192,- 0.00015077,-0.00004064,0.00002281,0.00001936,-0.00000441,0.00000306,-0 .00001762,-0.00000311,-0.00002951,0.00001160,0.00001815,-0.00000079,0. 00000491,-0.01098625,-0.01931604,0.00229411,0.11918527,0.27671300,-0.0 0347405,0.00017223,-0.00238572,0.00180139,0.00058895,0.00111827,-0.002 47186,-0.00299470,-0.00574734,0.01996687,0.03829706,-0.01778634,0.0115 5912,0.02006393,-0.05020581,-0.00429014,-0.01251699,0.00398680,0.00062 090,0.00043091,0.00027613,0.00119940,0.00044073,0.00133067,-0.00018866 ,0.00011368,0.00001076,0.00016425,-0.00005100,0.00019661,0.00019984,-0 .00055229,0.00082245,-0.00062737,-0.00036542,-0.00009839,-0.00000210,0 .00002114,-0.00010686,-0.00010786,0.00006275,-0.00004389,0.00000501,-0 .00000672,-0.00000761,-0.00001046,0.00004610,-0.00010238,0.00003773,0. 00000478,0.00004831,0.00001322,-0.00002548,-0.00001384,0.00004547,0.00 005515,-0.00005388,-0.00002339,-0.00000880,-0.00000840,-0.00000312,0.0 0000398,-0.00001060,-0.00000474,-0.00001629,0.00000691,0.00001421,0.00 000537,0.00000704,-0.00625949,-0.01026856,0.00421315,-0.01899412,-0.03 583957,0.06512158,-0.00519603,0.00041032,-0.00032820,-0.00440772,0.001 02100,-0.03999581,-0.07113818,0.01586981,0.01338416,0.00022231,-0.0054 5938,0.01722643,0.00014876,-0.00251401,-0.00044028,-0.00101075,-0.0006 7842,0.00000678,0.00006791,0.00002831,0.00001490,0.00067698,0.00035467 ,-0.00003754,-0.00024328,-0.00020342,0.00015969,-0.00055148,-0.0000723 7,0.00040223,0.00095981,0.00030530,-0.00197917,-0.00005279,-0.00009832 ,0.00009503,0.00010219,0.00003935,-0.00000255,0.00000996,0.00003993,0. 00007020,0.00003344,-0.00001403,-0.00001577,-0.00021318,0.00005928,-0. 00047528,0.00008109,0.00005430,0.00006562,0.00002120,0.00001251,-0.000 00589,0.00011748,0.00004478,-0.00008116,-0.00006333,0.00002519,0.00002 313,0.00000534,0.00000659,-0.00001062,0.00000380,-0.00001183,0.0000022 3,0.00001092,0.00000297,0.00001103,0.00012644,-0.00003396,-0.00038301, 0.00023257,-0.00025091,0.00077555,0.27277033,0.00005593,0.00091979,0.0 0018104,0.00147340,0.00390046,0.00444284,0.01528947,-0.09123497,-0.006 90180,-0.00701839,-0.00711382,0.03939892,-0.00208522,-0.00424245,0.000 20802,-0.00087437,-0.00032273,-0.00020939,0.00000354,0.00004976,0.0000 0637,0.00054264,0.00023487,0.00022543,-0.00027710,-0.00003564,-0.00010 974,0.00004621,-0.00006465,0.00008582,0.00005843,0.00037619,0.00017328 ,-0.00001955,0.00006299,-0.00001875,0.00006930,-0.00003242,-0.00000837 ,-0.00012893,0.00002650,-0.00005658,-0.00000047,0.00002032,0.00000413, 0.00000885,0.00004292,-0.00005372,0.00002254,-0.00000620,0.00002593,0. 00001830,0.00001129,0.00000393,0.00005610,0.00005294,0.00013336,0.0000 0746,-0.00006524,-0.00004565,-0.00000187,0.00000515,0.00000373,-0.0000 0821,-0.00000322,-0.00000479,0.00000967,0.00001402,0.00000953,-0.00029 219,0.00024365,0.00060682,-0.00008415,-0.00001592,0.00149840,-0.209447 30,0.59288973,-0.00178823,-0.00010324,-0.00061968,-0.01502650,0.001418 33,-0.02374795,0.01273752,-0.00467499,-0.21230394,0.00792024,0.0147112 3,-0.01790829,0.00047524,0.00061971,-0.00014088,-0.00004034,-0.0000531 0,0.00004652,-0.00000450,0.00002289,0.00000039,0.00003239,-0.00000287, 0.00000226,0.00000086,-0.00005556,0.00010522,-0.00010887,-0.00000384,0 .00001442,0.00021612,0.00011729,-0.00027982,-0.00003072,-0.00003968,0. 00000372,-0.00000701,-0.00001901,0.00002742,-0.00003236,0.00000593,-0. 00002082,0.00000604,-0.00000743,0.00000484,-0.00006005,0.00000796,-0.0 0010231,0.00002538,0.00000970,0.00002325,0.00000509,-0.00000159,-0.000 00305,0.00002676,0.00000214,-0.00007158,-0.00000974,0.00002195,0.00002 737,0.00000263,0.00000292,-0.00000859,-0.00000207,-0.00000368,0.000001 35,0.00000106,-0.00000486,0.00000151,0.00000800,-0.00000933,0.00005425 ,0.00001441,-0.00001246,-0.00004535,-0.01844751,-0.02899321,0.66091893 ,0.00017333,-0.00016361,-0.00044141,-0.00002991,0.00009891,0.00031755, 0.00258350,-0.00146767,-0.00330148,-0.00074198,-0.00144803,0.00326956, -0.00019803,-0.00032035,0.00014422,-0.00028126,0.00003005,-0.00006324, 0.00001716,0.00000076,0.00000882,0.00026296,0.00000213,0.00023104,-0.0 0019473,0.00002517,-0.00014583,0.00001125,-0.00002353,-0.00005025,-0.0 0015168,-0.00009346,0.00009184,0.00009011,0.00015719,-0.00002516,-0.00 002574,-0.00008854,0.00000855,-0.00000191,0.00001735,-0.00000092,-0.00 000236,0.00000286,0.00001177,0.00007330,0.00002676,0.00004887,-0.00001 086,-0.00001396,-0.00000587,0.00001640,0.00000085,0.00000300,0.0000245 6,0.00002053,0.00013006,0.00000607,-0.00004843,-0.00004415,-0.00000167 ,0.00000032,0.00000855,-0.00000116,-0.00000011,-0.00000526,0.00000520, 0.00001034,0.00000386,-0.00004517,0.00002921,0.00016222,-0.00003466,-0 .00005840,0.00020472,-0.10159794,0.09240990,-0.04822380,0.25316486,-0. 00046123,0.00003552,0.00021556,-0.00159490,-0.00011539,-0.00417248,-0. 00047814,0.00167289,0.00926869,0.00081814,0.00074289,-0.00241463,-0.00 012207,0.00027643,0.00043520,0.00010216,-0.00031706,0.00007276,0.00000 252,0.00001566,-0.00000765,-0.00020766,0.00017328,-0.00046268,0.000254 22,-0.00013786,0.00032442,-0.00006688,0.00002238,0.00015226,0.00029257 ,0.00006824,-0.00029881,-0.00016936,-0.00014852,-0.00004468,0.00014063 ,0.00010892,0.00005514,-0.00000366,-0.00000574,0.00000701,0.00000525,- 0.00000422,-0.00001131,-0.00017937,-0.00001029,-0.00020073,0.00004922, 0.00002582,0.00005038,-0.00002144,0.00000563,-0.00000620,0.00001040,-0 .00000966,-0.00027754,-0.00003910,0.00009419,0.00009171,0.00000467,0.0 0000363,-0.00002281,0.00000123,-0.00000688,0.00001184,-0.00000188,-0.0 0001737,-0.00000099,0.00004081,-0.00007757,-0.00016825,0.00005749,0.00 006432,-0.00019435,0.08790299,-0.25174519,0.11380612,-0.23729586,0.605 32679,-0.00077581,0.00007369,0.00055060,0.00017309,0.00011164,-0.00198 290,-0.01145261,0.02613020,-0.01927108,-0.00011632,-0.00011920,-0.0028 2502,0.00048541,0.00083776,0.00056152,0.00009629,-0.00007662,0.0000808 4,-0.00001833,0.00002501,-0.00001533,-0.00000232,-0.00001019,0.0000297 2,-0.00000104,-0.00002037,-0.00001727,-0.00008307,0.00000319,0.0000341 1,0.00009683,-0.00000441,-0.00029633,0.00001371,0.00000361,0.00002556, -0.00000310,-0.00001037,-0.00001459,0.00000427,0.00000958,0.00000830,0 .00000532,-0.00000127,-0.00000424,-0.00000853,-0.00000122,-0.00002923, -0.00000183,0.00000356,-0.00000590,-0.00000113,0.00000438,0.00000030,- 0.00000080,0.00000336,0.00001095,-0.00000472,-0.00000111,-0.00000593,- 0.00000033,-0.00000106,0.00000233,0.00000246,0.00000117,0.00000027,-0. 00000038,0.00000185,-0.00000019,0.00001691,-0.00004062,-0.00001447,0.0 0000802,0.00000838,-0.00030533,-0.01985260,0.05634282,-0.17360234,-0.0 4259427,0.00207627,0.69296447,0.00032978,-0.00010958,-0.00021857,0.000 62899,-0.00049275,0.00199728,0.00420050,0.00462864,-0.00108792,0.00010 252,0.00011624,-0.00142542,0.00011006,0.00036299,0.00003381,0.00009118 ,0.00011559,0.00000330,0.00000817,-0.00001146,0.00000143,0.00000997,-0 .00008362,0.00011532,-0.00007019,0.00004781,-0.00009214,0.00002517,0.0 0001657,-0.00007464,-0.00016539,-0.00007381,0.00019632,0.00009678,0.00 006408,-0.00001273,-0.00006894,-0.00003807,0.00001687,0.00001017,-0.00 000202,-0.00000438,-0.00000113,-0.00000400,0.00000211,0.00008446,-0.00 000467,0.00007971,-0.00002479,-0.00000977,-0.00001177,0.00000626,-0.00 000497,0.00000060,0.00000213,-0.00000473,0.00006355,-0.00000052,-0.000 01605,-0.00002214,-0.00000148,-0.00000200,0.00000614,0.00000336,0.0000 0101,-0.00000192,0.00000073,0.00000442,-0.00000054,0.00001670,-0.00001 788,-0.00002219,-0.00001272,0.00000387,-0.00010861,0.01250247,-0.01175 373,-0.01033740,-0.06901403,0.02956966,-0.00154474,0.23874539,0.000227 07,0.00003399,0.00009903,-0.00030851,0.00030871,0.00045317,0.00465987, -0.00305436,0.00260502,-0.00009106,0.00089134,-0.00076453,-0.00019432, 0.00008335,0.00018102,0.00008809,-0.00004446,-0.00003173,-0.00001412,0 .00002250,-0.00000374,-0.00012936,0.00006694,-0.00016441,0.00010361,-0 .00007494,0.00011453,0.00004589,0.00001072,0.00003714,0.00002582,-0.00 007428,0.00005392,-0.00007309,0.00006134,-0.00004662,0.00007544,-0.000 04032,0.00002948,-0.00001502,0.00001748,-0.00000215,-0.00000510,0.0000 0629,0.00000570,-0.00006919,0.00000679,-0.00004727,0.00002445,-0.00000 430,0.00002423,-0.00001080,0.00000849,-0.00000025,-0.00000329,0.000014 30,-0.00010255,-0.00000299,0.00002005,0.00003404,0.00000168,0.00000327 ,-0.00001060,-0.00000498,-0.00000278,0.00000372,0.00000087,-0.00000582 ,0.00000112,-0.00001579,-0.00002367,0.00001129,0.00000548,0.00002542,- 0.00006234,-0.00839067,0.01943718,0.02522163,0.02528155,-0.11177926,0. 04497754,-0.24092256,0.60552096,-0.00015417,-0.00007685,0.00030195,-0. 00058826,-0.00006942,-0.00216398,-0.00070135,0.00233168,0.00560413,0.0 0040412,0.00064243,-0.00225418,-0.00009901,0.00007624,0.00037098,0.000 12623,-0.00014965,0.00014822,0.00000622,0.00000322,-0.00000411,-0.0002 7844,0.00011961,-0.00046262,0.00028886,-0.00011940,0.00033585,0.000004 23,0.00001032,0.00013778,0.00026011,0.00012302,-0.00018266,-0.00020570 ,-0.00016338,-0.00001567,0.00012815,0.00010117,-0.00000565,-0.00000977 ,-0.00001216,0.00000681,-0.00000048,0.00000186,-0.00000786,-0.00019105 ,-0.00001369,-0.00016752,0.00005125,0.00002150,0.00004201,-0.00002336, 0.00000472,-0.00000473,-0.00000758,-0.00000744,-0.00027772,-0.00002078 ,0.00008384,0.00009430,0.00000460,0.00000487,-0.00002466,-0.00000451,- 0.00000637,0.00001071,-0.00000217,-0.00001886,-0.00000148,0.00001460,- 0.00004643,-0.00016228,0.00002758,0.00006608,-0.00015610,-0.03142829,0 .06796678,-0.02636232,0.02687876,-0.01212920,-0.33684058,-0.01838659,- 0.04835966,0.69257236,-0.00006860,-0.00008053,-0.00005898,-0.00020603, -0.00010560,-0.00072814,-0.00071484,0.00100415,0.00103032,0.00000925,0 .00016728,-0.00060436,-0.00003696,-0.00007729,0.00017244,0.00007395,-0 .00005477,0.00003334,-0.00000834,0.00001233,-0.00000396,-0.00012315,0. 00003476,-0.00012955,0.00011518,-0.00002929,0.00008708,0.00000056,0.00 000437,0.00003869,0.00011114,0.00003466,-0.00007854,-0.00009166,-0.000 05612,0.00001768,0.00005199,0.00001703,-0.00002293,-0.00001349,0.00000 549,0.00000057,-0.00000201,0.00000265,0.00000248,-0.00006822,-0.000002 89,-0.00003962,0.00001676,0.00000433,0.00000173,-0.00000937,0.00000391 ,-0.00000064,-0.00001694,-0.00000321,-0.00006757,0.00000350,0.00001942 ,0.00002301,0.00000101,0.00000079,-0.00000528,-0.00000254,0.00000011,0 .00000236,-0.00000213,-0.00000562,-0.00000122,0.00000252,-0.00000969,- 0.00005938,0.00000856,0.00001060,-0.00002943,-0.01806463,0.02704396,-0 .00040416,0.00522356,-0.01598969,0.03777921,-0.11197896,0.09205916,0.0 2341690,0.27063905,-0.00003289,0.00017688,0.00005397,-0.00001424,0.000 10625,0.00075273,0.00110146,-0.00243489,-0.00097327,-0.00027675,-0.000 21432,0.00083854,0.00000094,0.00004060,0.00015254,-0.00007027,0.000093 48,0.00001732,0.00001592,-0.00002186,0.00000197,0.00005547,-0.00006195 ,0.00006933,-0.00004234,0.00004748,-0.00004220,0.00001039,-0.00000654, -0.00002846,-0.00005104,0.00003856,0.00005092,0.00002919,-0.00001640,0 .00000707,-0.00002314,0.00000873,-0.00000700,0.00001193,-0.00001076,-0 .00000272,0.00000082,-0.00000234,-0.00000518,0.00003365,-0.00000856,0. 00003001,-0.00001025,0.00000140,-0.00000648,0.00000623,-0.00000658,-0. 00000026,0.00000066,-0.00001086,0.00003638,0.00000253,-0.00000540,-0.0 0001006,-0.00000040,-0.00000090,0.00000357,0.00000164,0.00000101,-0.00 000172,-0.00000089,0.00000118,-0.00000073,-0.00000185,-0.00001547,0.00 005128,-0.00002237,-0.00001542,0.00004267,0.02714570,-0.05881586,-0.00 096461,-0.01240387,0.03596495,-0.07113407,0.08772406,-0.23500091,-0.03 140391,-0.21957136,0.60083544,0.00028196,-0.00017229,-0.00151281,0.001 35392,-0.00053579,0.00349506,-0.00068589,0.00163457,-0.00684562,-0.000 32617,-0.00140219,0.00295928,0.00021075,-0.00009365,-0.00136811,-0.000 16966,0.00033199,-0.00044379,-0.00001294,-0.00001068,0.00002132,0.0006 4747,-0.00031208,0.00121304,-0.00071573,0.00034998,-0.00094344,-0.0001 0163,-0.00003826,-0.00038474,-0.00053190,-0.00018773,0.00029899,0.0005 1330,0.00022502,0.00016322,-0.00041375,-0.00015387,-0.00010226,0.00001 278,0.00001425,-0.00001494,0.00000634,-0.00000948,0.00002506,0.0005222 0,0.00003309,0.00047751,-0.00016027,-0.00004775,-0.00016084,0.00005660 ,-0.00001370,0.00001342,-0.00000395,0.00000264,0.00079484,0.00006036,- 0.00022859,-0.00027317,-0.00001509,-0.00001769,0.00007352,0.00001646,0 .00002028,-0.00002833,0.00000368,0.00005323,-0.00000015,0.00000278,0.0 0011897,0.00020025,-0.00002834,-0.00015385,0.00027658,-0.00104458,0.00 024450,0.00630796,0.01504387,-0.02565963,-0.03004835,0.05343399,-0.091 30133,-0.16973869,-0.03091255,-0.01491959,0.67694827,0.00025191,-0.000 11240,0.00027083,0.00017741,-0.00011159,0.00024602,0.00290442,0.004449 49,0.00193362,0.00045343,-0.00001952,-0.00134040,-0.00017073,0.0003296 1,0.00013538,-0.00001817,0.00005835,0.00005922,0.00002242,-0.00003615, 0.00000629,-0.00003106,0.00000873,-0.00013561,0.00004403,-0.00003380,0 .00010079,0.00002907,0.00000436,0.00002679,-0.00004101,-0.00000315,0.0 0006344,0.00000649,-0.00001467,-0.00004647,0.00000158,0.00003799,0.000 04414,0.00002517,-0.00002094,0.00000721,0.00000116,-0.00000287,-0.0000 0859,-0.00002696,-0.00000604,-0.00003857,0.00001037,0.00000599,0.00002 590,-0.00000285,-0.00000361,-0.00000090,0.00001363,-0.00000106,-0.0000 9080,-0.00001469,0.00002771,0.00003020,0.00000181,0.00000178,-0.000008 81,-0.00000014,-0.00000361,0.00000325,0.00000082,-0.00000513,0.0000005 0,0.00002508,-0.00004598,0.00000084,-0.00000082,0.00002217,-0.00007432 ,0.00911036,-0.00876500,0.01327445,-0.00589431,0.00517675,-0.00915614, -0.00284889,0.02098437,0.00786552,-0.10551441,0.08594008,-0.04026347,0 .24042869,0.00025941,-0.00039011,-0.00037621,0.00029709,0.00023980,0.0 0178839,0.00440819,-0.00309624,-0.00407055,-0.00029862,0.00023413,0.00 102264,0.00011514,0.00004843,-0.00043010,0.00005524,-0.00006609,-0.000 14085,-0.00005236,0.00006311,-0.00000856,0.00013372,-0.00001082,0.0003 2985,-0.00018408,0.00004682,-0.00022998,-0.00001688,-0.00000250,-0.000 08467,-0.00014582,-0.00008856,0.00011733,0.00012169,0.00010972,0.00001 476,-0.00008087,-0.00005263,-0.00000748,-0.00003165,0.00001788,-0.0000 0953,0.00000038,0.00000178,0.00001495,0.00011948,0.00001589,0.00010263 ,-0.00003323,-0.00001417,-0.00002986,0.00001041,0.00000424,0.00000238, 0.00000236,0.00001522,0.00018471,0.00001502,-0.00006044,-0.00006335,-0 .00000369,-0.00000262,0.00001597,0.00000198,0.00000394,-0.00000632,0.0 0000216,0.00001369,0.00000147,-0.00005154,0.00006996,0.00015660,-0.000 00508,0.00000621,0.00001695,-0.01203669,0.03230323,-0.02082299,0.00523 625,-0.01844510,0.02441920,0.02362205,-0.03566650,-0.02291312,0.081613 09,-0.24319143,0.09283713,-0.23308330,0.58687696,-0.00030826,0.0002661 7,0.00033610,-0.00083918,0.00070661,-0.00066310,0.00239538,-0.00424173 ,0.00443715,-0.00022936,0.00079613,-0.00045407,-0.00001261,0.00036513, 0.00028334,0.00001031,-0.00007338,0.00008441,-0.00000168,0.00001027,-0 .00000833,-0.00011217,0.00006131,-0.00023253,0.00014209,-0.00006571,0. 00018456,0.00000742,-0.00000438,0.00007590,0.00016091,0.00006710,-0.00 012323,-0.00013738,-0.00004196,-0.00001977,0.00011915,0.00000792,-0.00 001143,-0.00000986,0.00000776,-0.00000255,-0.00000155,0.00000429,-0.00 000425,-0.00011339,-0.00000518,-0.00010183,0.00003321,0.00000957,0.000 02697,-0.00001097,0.00000376,-0.00000281,-0.00000148,0.00000020,-0.000 15145,-0.00001006,0.00004243,0.00005221,0.00000267,0.00000367,-0.00001 430,-0.00000398,-0.00000397,0.00000581,-0.00000044,-0.00001030,0.00000 002,-0.00002704,-0.00002556,0.00006374,-0.00000531,0.00005146,-0.00012 906,0.03404574,-0.06223999,-0.03303653,-0.01055898,0.02760529,-0.04521 752,-0.00963013,0.01204176,0.05775216,-0.00995265,0.03167479,-0.145652 13,-0.05430772,0.01734848,0.73947161,-0.00011247,0.00023357,-0.0001069 8,0.00007143,0.00029826,-0.00125616,-0.00006102,-0.00392702,0.00519332 ,-0.00026489,0.00263234,0.00049968,0.00024305,0.00022192,-0.00004028,0 .00012985,-0.00023017,-0.00010645,-0.00005671,0.00007366,-0.00002171,- 0.00004862,0.00011475,-0.00005808,0.00003851,-0.00007744,0.00004626,-0 .00000978,0.00000534,0.00004050,0.00001382,-0.00006232,-0.00005945,-0. 00003619,0.00005078,-0.00003901,0.00005838,-0.00000772,0.00004192,-0.0 0001776,0.00001393,0.00000363,0.00000035,0.00000546,0.00000379,-0.0000 4268,0.00001095,-0.00005349,0.00001689,-0.00000084,0.00001956,-0.00000 942,0.00001140,-0.00000060,0.00000361,0.00002136,-0.00004976,-0.000005 10,0.00000571,0.00001421,0.00000068,0.00000206,-0.00000534,-0.00000242 ,-0.00000152,0.00000237,0.00000154,-0.00000082,0.00000177,-0.00006066, -0.00000399,0.00005025,0.00003289,0.00000427,-0.00016067,-0.10693424,0 .08170345,0.05725458,-0.00509542,0.02911164,-0.01274652,-0.00800811,0. 00534179,0.01586627,0.01077807,-0.01902456,-0.01133464,-0.06927809,0.0 3233838,0.00173276,0.24700829,0.00035475,0.00017336,-0.00009473,0.0023 2466,-0.00179496,0.00098651,-0.00467101,0.00910785,-0.00678730,0.00028 371,-0.00198584,0.00093597,-0.00009260,-0.00021765,0.00017379,-0.00028 220,0.00049523,0.00022938,0.00013257,-0.00018607,0.00004397,0.00017130 ,-0.00022490,0.00007312,-0.00011867,0.00014063,-0.00005850,0.00005555, -0.00000471,-0.00007553,-0.00025313,0.00012508,0.00022442,0.00014623,- 0.00009604,0.00002658,-0.00016241,0.00004924,-0.00002044,0.00008990,-0 .00007112,0.00001078,0.00000371,-0.00001654,-0.00002104,0.00011067,-0. 00002844,0.00009250,-0.00003424,0.00000632,-0.00001196,0.00002105,-0.0 0002984,0.00000094,0.00001894,-0.00003848,0.00006174,-0.00000480,-0.00 000043,-0.00001743,-0.00000037,-0.00000305,0.00000594,0.00000605,-0.00 000037,-0.00000371,-0.00000068,0.00000117,-0.00000199,0.00008484,-0.00 008381,-0.00013022,-0.00004296,-0.00008487,0.00014743,0.08589658,-0.21 991707,-0.09884473,0.02580408,-0.04586342,0.01742423,0.00575894,-0.012 02202,-0.02506093,-0.01555283,0.02784380,0.02696887,0.02813996,-0.1159 6784,0.04358263,-0.22877051,0.60154177,0.00018125,-0.00038452,-0.00010 195,0.00174063,-0.00041228,0.00139435,0.01478444,-0.02535140,-0.024263 55,-0.00030560,-0.00158340,0.00100869,0.00008100,-0.00044778,0.0000355 4,0.00007659,-0.00012889,0.00009836,-0.00003946,0.00004443,-0.00003471 ,0.00001345,0.00001903,0.00009923,-0.00003153,-0.00001449,-0.00006052, -0.00000164,0.00001093,0.00000825,-0.00002102,0.00007074,0.00005529,0. 00001646,-0.00000990,0.00002604,-0.00004625,-0.00000155,-0.00002138,-0 .00005812,0.00000867,-0.00001894,0.00000181,0.00000450,0.00000925,0.00 002356,0.00000508,0.00002198,-0.00000917,-0.00000281,-0.00000977,-0.00 000151,0.00000693,0.00000155,-0.00000169,0.00001056,0.00005709,0.00000 821,-0.00002085,-0.00001985,-0.00000187,-0.00000050,0.00000461,-0.0000 0060,0.00000202,-0.00000102,0.00000002,0.00000484,0.00000065,-0.000078 61,0.00017584,0.00005337,-0.00002294,0.00007160,0.00005485,0.02956036, -0.04379921,-0.17323209,0.00921913,-0.02666139,0.05995913,0.01252999,- 0.01839190,-0.04896387,-0.03375834,0.07202454,-0.02758112,0.02981563,- 0.01318426,-0.36915031,-0.01734502,-0.05250285,0.71532158,-0.00012453, 0.00020403,0.00002441,-0.00033145,-0.00022489,-0.00047041,-0.00164272, -0.00006805,-0.00105250,-0.00011307,-0.00073898,0.00023368,0.00007598, -0.00054080,0.00041099,0.00007988,0.00002333,0.00005666,0.00001804,-0. 00000847,0.00000219,-0.00015107,-0.00001923,-0.00011160,0.00013739,0.0 0000355,0.00005909,-0.00000037,0.00001474,0.00000611,0.00011861,-0.000 01200,-0.00006424,-0.00008200,-0.00003322,0.00003056,0.00003380,-0.000 01485,-0.00002867,-0.00001648,0.00002095,-0.00000440,-0.00000360,0.000 00317,0.00000508,-0.00004496,-0.00000782,-0.00000190,0.00000534,-0.000 00168,-0.00001089,-0.00000897,0.00000331,-0.00000033,-0.00002902,-0.00 001208,-0.00004418,0.00000693,0.00001596,0.00001640,0.00000019,-0.0000 0045,-0.00000228,-0.00000118,0.00000205,0.00000205,-0.00000347,-0.0000 0515,-0.00000294,0.00003897,-0.00002968,-0.00023947,-0.00001532,0.0000 0157,0.00008205,-0.00128093,0.01013607,-0.00700395,0.00364038,0.003492 91,0.00239421,-0.00022585,-0.00033403,0.00026889,0.00683114,0.00281054 ,0.00122519,0.00367472,-0.00186321,0.00149218,-0.07802774,0.09107777,- 0.04678442,0.07164694,-0.00031486,0.00016248,-0.00048205,-0.00060389,0 .00064974,-0.00005311,-0.00036839,-0.00161871,0.00183934,-0.00050761,0 .00062933,0.00053303,0.00010047,0.00021011,-0.00034209,0.00004044,-0.0 0001412,-0.00009365,-0.00002040,0.00004865,-0.00000078,0.00004609,-0.0 0002951,0.00016309,-0.00007995,0.00004972,-0.00012106,-0.00003566,0.00 000210,-0.00004505,-0.00000071,-0.00005614,-0.00007148,0.00003602,0.00 006643,0.00003809,-0.00002732,-0.00007576,-0.00002476,-0.00002294,0.00 003378,-0.00000943,-0.00000038,-0.00000098,0.00001111,0.00004891,0.000 00554,0.00005249,-0.00001608,-0.00000853,-0.00002569,0.00000763,0.0000 0046,-0.00000008,-0.00000844,-0.00000166,0.00010330,0.00001315,-0.0000 3059,-0.00003331,-0.00000176,-0.00000209,0.00000971,0.00000110,0.00000 310,-0.00000416,-0.00000037,0.00000569,-0.00000042,-0.00002978,0.00001 185,0.00013261,-0.00001738,-0.00002018,0.00000047,0.00811119,-0.015081 00,0.01257189,0.00353291,-0.00109399,-0.00357091,-0.00030724,0.0003306 7,-0.00053026,0.00268659,0.00286845,-0.00065201,0.00004308,0.00287978, -0.00106234,0.09156901,-0.23851058,0.10789744,-0.10176666,0.24966476,- 0.00011903,0.00005621,-0.00032991,0.00016111,0.00020490,-0.00011765,0. 00001141,-0.00076922,0.00061033,-0.00010385,-0.00006267,-0.00034129,0. 00002669,0.00020536,-0.00036713,0.00007451,-0.00012527,-0.00019389,-0. 00005612,0.00008758,-0.00006512,0.00010844,0.00001093,0.00025563,-0.00 016797,0.00003862,-0.00016408,-0.00002831,-0.00000728,-0.00004855,-0.0 0009138,-0.00005832,0.00001315,0.00010497,0.00007410,0.00000423,-0.000 06498,-0.00002813,0.00001426,-0.00000823,0.00000685,-0.00000206,0.0000 0281,-0.00000238,0.00000377,0.00008470,0.00000762,0.00005305,-0.000021 06,-0.00000477,-0.00001189,0.00001177,-0.00000054,-0.00000164,0.000010 75,0.00000515,0.00012440,0.00000580,-0.00003624,-0.00003942,-0.0000014 5,-0.00000128,0.00001095,0.00000294,0.00000182,-0.00000529,0.00000117, 0.00000841,0.00000146,-0.00003377,0.00002757,0.00011506,0.00000091,-0. 00002449,0.00001377,0.00606669,-0.01343793,0.01289554,0.00179554,-0.00 247648,-0.00169870,0.00023511,-0.00041832,-0.00069987,0.00162903,-0.00 133848,-0.00436440,-0.01207064,0.02649334,-0.01057014,-0.04739332,0.10 864581,-0.12394997,0.05039276,-0.11738721,0.12799554,0.00001972,-0.000 01627,-0.00000291,-0.00009174,-0.00001591,0.00004847,0.00050626,0.0003 3304,-0.00018659,-0.00008729,-0.00014959,0.00011560,0.00001044,0.00003 343,-0.00006216,0.00000208,0.00000919,-0.00000615,0.00000160,0.0000016 3,-0.00000004,-0.00000079,-0.00001183,0.00002315,0.00000127,0.00001468 ,-0.00002185,0.00000134,-0.00000168,-0.00000918,0.00000794,-0.00000236 ,0.00000153,-0.00000989,-0.00000420,0.00001299,0.00000487,-0.00000527, -0.00001057,-0.00000215,0.00000310,-0.00000172,-0.00000111,0.00000075, 0.00000177,0.00000292,0.00000043,0.00001490,-0.00000168,-0.00000199,-0 .00000854,0.00000083,0.00000017,0.00000034,-0.00000701,-0.00000339,0.0 0002156,0.00000500,-0.00000483,-0.00000676,-0.00000030,-0.00000064,0.0 0000249,0.00000007,0.00000137,-0.00000087,-0.00000084,0.00000053,-0.00 000057,-0.00000207,0.00001090,0.00000994,-0.00000434,-0.00000542,0.000 01006,0.00655845,0.00233619,0.00033053,-0.00018148,-0.00021796,-0.0005 1191,0.00310033,0.00317291,-0.00144196,-0.00070230,0.00872073,0.008016 65,-0.08585571,0.09586219,0.06253681,0.00176303,-0.00024041,-0.0001947 7,-0.00341224,-0.00208567,-0.00021190,0.08170875,0.00000154,-0.0000083 0,0.00006525,-0.00011885,-0.00000405,-0.00014562,0.00018197,0.00029066 ,0.00036158,-0.00000014,-0.00001045,-0.00010066,-0.00000248,0.00001149 ,0.00003416,0.00000421,-0.00000054,0.00001959,0.00000315,-0.00000066,- 0.00000056,-0.00002930,0.00000465,-0.00004327,0.00003406,-0.00000505,0 .00003043,0.00000606,-0.00000005,0.00001145,0.00003258,0.00001129,-0.0 0001479,-0.00003400,-0.00001478,0.00000391,0.00002513,0.00000157,-0.00 000698,-0.00000141,0.00000160,-0.00000047,-0.00000121,0.00000092,0.000 00017,-0.00002314,-0.00000142,-0.00001163,0.00000657,0.00000094,0.0000 0072,-0.00000198,0.00000045,-0.00000034,-0.00000449,-0.00000239,-0.000 02253,0.00000078,0.00000707,0.00000782,0.00000037,0.00000029,-0.000001 81,-0.00000083,-0.00000019,0.00000075,-0.00000058,-0.00000208,-0.00000 037,0.00000079,-0.00000146,-0.00000782,-0.00000178,0.00000377,-0.00000 779,0.00237322,0.00275111,0.00133677,-0.00024376,-0.00000565,0.0010967 1,0.00306839,-0.00214358,0.00376294,0.01081451,-0.01503689,-0.01713543 ,0.09578930,-0.21018925,-0.11020840,-0.00218619,0.00568844,0.00234918, -0.00208066,-0.00021670,-0.00048331,-0.10527507,0.21841587,-0.00002186 ,-0.00001569,0.00014670,-0.00017900,0.00008945,-0.00015112,0.00089630, -0.00160459,0.00016274,-0.00000482,0.00019620,-0.00008017,0.00000513,- 0.00002174,0.00013732,0.00003709,-0.00006266,0.00001675,-0.00001079,0. 00001565,-0.00000371,-0.00005999,0.00004057,-0.00007778,0.00006518,-0. 00003640,0.00004857,0.00000178,0.00000094,0.00002752,0.00006832,0.0000 0333,-0.00003767,-0.00005703,-0.00000527,-0.00000215,0.00004673,-0.000 00078,-0.00000515,-0.00001325,0.00000956,-0.00000110,-0.00000184,0.000 00473,0.00000234,-0.00004314,0.00000396,-0.00002788,0.00001195,-0.0000 0074,0.00000365,-0.00000704,0.00000590,0.00000075,-0.00000772,0.000007 43,-0.00003846,0.00000090,0.00000683,0.00001107,0.00000031,0.00000078, -0.00000351,-0.00000218,-0.00000019,0.00000188,-0.00000005,-0.00000195 ,0.00000004,-0.00001289,0.00000340,-0.00000607,0.00000329,0.00002281,- 0.00003407,-0.00017695,0.00217180,-0.00495283,-0.00034234,0.00073711,- 0.00073073,-0.00079727,0.00248034,-0.00135228,-0.00641434,0.01191830,0 .01089547,0.06353692,-0.11213992,-0.13999343,0.01320566,-0.02463216,-0 .01172720,-0.00044929,0.00007392,0.00118878,-0.06892331,0.12093013,0.1 4505272,-0.00001028,0.00003857,0.00007112,0.00007497,0.00000345,-0.000 03716,-0.00048375,-0.00030920,-0.00017505,0.00010064,-0.00010921,0.000 10003,-0.00001087,-0.00004289,0.00000472,-0.00003143,0.00000520,0.0000 1966,0.00000923,-0.00001129,0.00000083,0.00002903,0.00000277,-0.000023 19,-0.00002270,-0.00000935,0.00002949,-0.00000506,0.00000512,0.0000087 3,-0.00003070,-0.00000129,0.00001258,0.00003573,0.00000835,-0.00002403 ,-0.00002221,0.00000823,0.00002383,0.00000907,-0.00000816,0.00000129,0 .00000302,-0.00000390,-0.00000442,0.00001004,-0.00000373,-0.00001834,- 0.00000181,0.00000420,0.00001474,0.00000200,-0.00000326,-0.00000194,0. 00001740,-0.00000149,-0.00003106,-0.00001247,0.00001169,0.00001131,0.0 0000057,0.00000104,-0.00000342,0.00000164,-0.00000263,0.00000150,0.000 00113,-0.00000110,0.00000080,0.00000460,-0.00000507,-0.00001334,0.0000 0059,0.00000481,0.00001177,0.00008513,-0.00202640,0.00023087,0.0039841 3,0.00623948,-0.00172130,0.00670225,0.00149548,0.01950261,-0.05899160, 0.02815665,0.01357616,0.00750860,-0.00000795,-0.01884856,0.00166676,0. 00495445,0.00131827,0.00022592,0.00009525,-0.00071063,-0.00205629,-0.0 0206977,0.00002753,0.12667168,0.00002932,-0.00006279,-0.00036365,0.000 18416,0.00007429,0.00061692,-0.00042813,0.00024470,-0.00120109,-0.0001 0612,-0.00008413,0.00059769,0.00007966,-0.00001547,-0.00038178,-0.0000 1759,0.00001631,-0.00013285,-0.00002072,0.00001988,0.00000433,0.000149 29,-0.00003311,0.00029365,-0.00016987,0.00004809,-0.00023002,-0.000023 81,-0.00001187,-0.00008483,-0.00011625,-0.00010325,0.00004830,0.000115 57,0.00011693,0.00002429,-0.00007698,-0.00007181,-0.00001492,-0.000006 18,0.00001985,-0.00000217,-0.00000132,0.00000296,0.00001141,0.00011002 ,0.00002246,0.00010527,-0.00003071,-0.00001980,-0.00003608,0.00001044, 0.00000435,0.00000558,-0.00000244,0.00001998,0.00019286,0.00001759,-0. 00006705,-0.00006922,-0.00000360,-0.00000353,0.00001657,0.00000108,0.0 0000484,-0.00000705,0.00000306,0.00001479,0.00000138,-0.00000940,0.000 04133,0.00006406,0.00000344,-0.00002725,0.00004432,-0.00234867,0.00363 685,0.00074206,0.00584019,-0.00536737,0.00402425,0.00328785,0.00705597 ,-0.03169941,0.02547776,-0.09612149,0.00942462,-0.00216091,0.00359515, 0.04620910,0.00535002,-0.00601176,-0.00329371,0.00002131,-0.00000841,0 .00157916,-0.00209734,0.00123939,-0.00072824,-0.11456330,0.31303389,-0 .00041572,0.00029196,0.00206025,-0.00178539,0.00062153,-0.00479102,0.0 0072011,-0.00201227,0.00928403,0.00058213,0.00182341,-0.00409555,-0.00 033798,0.00012659,0.00188390,0.00022223,-0.00041710,0.00052936,0.00001 822,0.00001089,-0.00002631,-0.00083382,0.00040094,-0.00156179,0.000931 14,-0.00044231,0.00118974,0.00010723,0.00004379,0.00049649,0.00073766, 0.00027850,-0.00044267,-0.00068081,-0.00032965,-0.00017454,0.00053236, 0.00020788,0.00009104,-0.00002106,-0.00001726,0.00001869,-0.00000648,0 .00001304,-0.00003196,-0.00066509,-0.00004346,-0.00060203,0.00019840,0 .00006324,0.00019250,-0.00007392,0.00001804,-0.00001661,-0.00000135,-0 .00000674,-0.00099549,-0.00007493,0.00028869,0.00034110,0.00001826,0.0 0002144,-0.00009140,-0.00002001,-0.00002477,0.00003643,-0.00000532,-0. 00006673,-0.00000074,0.00000006,-0.00016573,-0.00027606,0.00003303,0.0 0020012,-0.00037455,0.00232185,-0.00305722,-0.00860072,0.00090769,-0.0 0115065,0.00308722,0.00731361,-0.00743784,-0.04092576,0.03157928,-0.02 617182,-0.29222740,-0.00404899,0.01627418,-0.05016574,-0.00124451,0.00 190852,0.00783877,-0.00010370,0.00031801,-0.00084242,0.00023797,-0.001 08894,0.00141444,0.01663971,-0.09898588,0.51809132,0.00003547,-0.00003 299,-0.00031617,0.00016211,-0.00008631,0.00062285,-0.00022876,0.000186 46,-0.00134587,-0.00016169,-0.00027665,0.00066560,0.00007706,-0.000040 20,-0.00028897,-0.00002340,0.00005763,-0.00008135,-0.00000826,0.000003 59,0.00000317,0.00009843,-0.00006049,0.00023429,-0.00010839,0.00007328 ,-0.00018750,-0.00001087,-0.00001321,-0.00007350,-0.00006846,-0.000017 99,0.00004044,0.00006051,0.00002042,0.00004820,-0.00005525,-0.00002301 ,-0.00003442,-0.00000238,0.00000525,-0.00000311,-0.00000128,0.00000141 ,0.00000628,0.00008047,0.00000721,0.00009605,-0.00002531,-0.00001015,- 0.00003912,0.00000869,-0.00000064,0.00000403,-0.00001544,0.00000050,0. 00016470,0.00002234,-0.00004920,-0.00005659,-0.00000292,-0.00000398,0. 00001571,0.00000129,0.00000593,-0.00000664,-0.00000071,0.00000992,-0.0 0000072,-0.00000245,0.00003419,0.00004775,-0.00000532,-0.00003641,0.00 006143,0.00015634,0.00000094,0.00102938,0.00007583,0.00078955,-0.00051 515,-0.00079710,-0.00187568,0.00443192,-0.00286663,-0.00422216,-0.0059 9207,0.00239532,0.00039700,0.00262699,0.00136738,0.00064552,-0.0001112 3,-0.00020909,-0.00018425,0.00013658,-0.00051720,-0.00030800,-0.000088 64,-0.08669628,0.05369791,-0.02847859,0.56571774,-0.00014028,0.0001119 4,0.00070121,-0.00058463,0.00013671,-0.00161427,0.00016001,-0.00062979 ,0.00300778,0.00017796,0.00051218,-0.00132366,-0.00011697,0.00003055,0 .00064976,0.00006582,-0.00011704,0.00020043,0.00001489,-0.00000714,-0. 00000971,-0.00028888,0.00011481,-0.00054547,0.00032440,-0.00012715,0.0 0042039,0.00003413,0.00001728,0.00017117,0.00025785,0.00014724,-0.0001 4760,-0.00023723,-0.00017271,-0.00004930,0.00017349,0.00010871,0.00002 757,-0.00000256,-0.00001974,0.00000517,0.00000045,0.00000033,-0.000015 55,-0.00022421,-0.00002812,-0.00020828,0.00006454,0.00003119,0.0000664 2,-0.00002359,0.00000045,-0.00000816,0.00000060,-0.00001876,-0.0003513 1,-0.00002816,0.00011220,0.00012325,0.00000636,0.00000701,-0.00003111, -0.00000465,-0.00000865,0.00001295,-0.00000403,-0.00002528,-0.00000142 ,0.00000463,-0.00006250,-0.00010185,0.00000622,0.00006135,-0.00011190, 0.00028222,0.00017474,-0.00227373,0.00082911,-0.00136295,0.00114235,-0 .00120622,0.00228601,-0.00934340,-0.00284042,-0.00238603,0.01773994,0. 00040403,0.00264243,-0.00460490,0.00069739,0.00015810,0.00071743,-0.00 018591,0.00010061,-0.00027364,-0.00028469,-0.00009969,0.00007384,0.051 48559,-0.17370533,0.06424650,0.02826063,0.51203793,0.00008103,-0.00006 355,-0.00051335,0.00041052,-0.00015650,0.00111272,-0.00023109,0.000525 11,-0.00211631,-0.00012185,-0.00043400,0.00095776,0.00008351,-0.000019 74,-0.00047128,-0.00004953,0.00009814,-0.00015171,-0.00000728,0.000000 39,0.00000749,0.00020983,-0.00009761,0.00040518,-0.00023184,0.00011403 ,-0.00032039,-0.00003370,-0.00001544,-0.00012805,-0.00016348,-0.000062 01,0.00008957,0.00015650,0.00007380,0.00005880,-0.00012317,-0.00005150 ,-0.00003727,0.00000214,0.00000736,-0.00000480,0.00000112,-0.00000161, 0.00000930,0.00016746,0.00001386,0.00016078,-0.00005104,-0.00001764,-0 .00005750,0.00001784,-0.00000294,0.00000539,-0.00000534,0.00000374,0.0 0027154,0.00002283,-0.00007985,-0.00009450,-0.00000536,-0.00000627,0.0 0002516,0.00000486,0.00000726,-0.00000962,0.00000138,0.00001834,-0.000 00012,-0.00000063,0.00004335,0.00006787,-0.00000753,-0.00004806,0.0000 8332,-0.00040859,0.00049809,0.00172667,-0.00075723,0.00163498,-0.00036 930,-0.00040239,0.00032949,0.00194949,-0.01534147,0.03625169,-0.044465 75,0.00253041,-0.00447398,-0.00128503,-0.00045167,0.00142683,-0.001547 33,0.00007173,-0.00014980,-0.00026303,-0.00023935,0.00036256,0.0000317 8,-0.01381758,0.03528081,-0.11470540,-0.03236217,0.06184569,0.59408794 ,-0.00000013,-0.00000510,0.00004539,-0.00003213,0.00001820,-0.00007877 ,0.00001498,-0.00001211,0.00010952,0.00002002,0.00005079,-0.00008021,- 0.00000404,-0.00000402,0.00004080,0.00000327,-0.00000955,0.00001288,0. 00000015,0.00000094,-0.00000036,-0.00001581,0.00001074,-0.00003233,0.0 0001774,-0.00001239,0.00002536,0.00000431,0.00000036,0.00001020,0.0000 1227,-0.00000043,-0.00000561,-0.00001423,0.00000208,-0.00000615,0.0000 1360,-0.00000075,0.00000246,-0.00000076,0.00000114,0.00000061,-0.00000 062,0.00000078,-0.00000003,-0.00001464,0.00000083,-0.00001288,0.000004 95,0.00000008,0.00000451,-0.00000161,0.00000095,-0.00000011,0.00000055 ,0.00000217,-0.00002130,-0.00000168,0.00000458,0.00000692,0.00000040,0 .00000059,-0.00000221,-0.00000078,-0.00000072,0.00000079,0.00000037,-0 .00000117,0.00000019,-0.00000090,-0.00000304,-0.00000613,0.00000075,0. 00000596,-0.00000864,0.00000310,-0.00007237,-0.00012883,-0.00018268,0. 00034664,-0.00003510,0.00039309,-0.00118060,-0.00017995,0.00076471,0.0 0001444,0.00134120,-0.00040524,0.00001594,-0.00010613,-0.00013283,0.00 000173,0.00003280,0.00002136,0.00002713,-0.00000370,0.00007153,0.00002 802,0.00001206,0.01019776,0.01657560,0.00271981,-0.11815484,-0.1058055 1,-0.03436103,0.11813899,0.00002962,-0.00002496,-0.00013062,0.00013506 ,-0.00002438,0.00030652,-0.00011247,0.00013415,-0.00061592,-0.00002155 ,-0.00008896,0.00026079,0.00002113,-0.00001023,-0.00012816,-0.00001498 ,0.00001994,-0.00003862,-0.00000273,0.00000132,0.00000194,0.00006175,- 0.00001934,0.00010532,-0.00006931,0.00002013,-0.00007908,-0.00000765,- 0.00000173,-0.00003240,-0.00005895,-0.00003752,0.00003300,0.00005578,0 .00004376,0.00000303,-0.00003883,-0.00002464,0.00000082,0.00000131,0.0 0000401,-0.00000072,0.00000029,-0.00000047,0.00000290,0.00004665,0.000 00612,0.00003789,-0.00001303,-0.00000630,-0.00000996,0.00000482,-0.000 00004,0.00000145,0.00000331,0.00000518,0.00006425,0.00000327,-0.000021 12,-0.00002271,-0.00000117,-0.00000112,0.00000546,0.00000106,0.0000012 1,-0.00000227,0.00000120,0.00000502,0.00000056,-0.00000089,0.00001171, 0.00001848,-0.00000021,-0.00001073,0.00002147,-0.00031602,0.00035546,0 .00054956,-0.00014098,0.00019337,0.00011638,0.00034941,0.00024761,0.00 080055,0.00022557,0.00034395,-0.00818988,0.00051179,-0.00059055,0.0016 5220,0.00032010,0.00003724,-0.00070003,-0.00002612,-0.00004747,0.00005 098,-0.00024394,0.00010178,-0.00011577,-0.00329245,-0.03512089,0.00905 059,-0.10353556,-0.21959712,-0.05653177,0.11022589,0.25237304,0.000009 61,-0.00000093,-0.00002077,0.00001994,-0.00000558,0.00008903,0.0001170 3,0.00003206,-0.00007610,-0.00000464,-0.00000891,0.00001292,0.00000251 ,0.00000852,-0.00001489,0.00000003,0.00000622,-0.00000647,-0.00000032, -0.00000045,0.00000045,0.00000916,-0.00000480,0.00001737,-0.00001140,0 .00000446,-0.00001361,-0.00000154,-0.00000041,-0.00000675,-0.00001095, -0.00000384,0.00000819,0.00001031,0.00000456,0.00000146,-0.00000814,-0 .00000195,-0.00000137,0.00000040,0.,-0.00000028,0.00000015,-0.00000018 ,0.00000030,0.00000949,0.00000058,0.00000777,-0.00000305,-0.00000092,- 0.00000220,0.00000078,-0.00000023,0.00000023,0.00000049,0.00000056,0.0 0001110,0.00000040,-0.00000361,-0.00000392,-0.00000023,-0.00000024,0.0 0000093,0.00000028,0.00000021,-0.00000036,0.00000021,0.00000092,0.0000 0002,0.00000016,0.00000093,0.00000332,-0.00000060,-0.00000114,0.000000 39,0.00036722,-0.00089381,-0.00000461,-0.00065993,0.00015870,-0.000974 96,0.00043433,-0.00104074,0.00052221,0.00119877,0.00137828,0.00516704, -0.00071894,0.00046492,-0.00120318,-0.00046941,0.00030266,0.00091352,0 .00004297,0.00002343,0.00000097,0.00015066,-0.00004254,0.00003622,0.00 792598,0.02382171,0.00163562,-0.03558623,-0.06089436,-0.07375673,0.038 08414,0.05693015,0.07232330,-0.00001733,0.00001840,0.00008513,-0.00003 403,0.00002289,-0.00018778,0.00001830,-0.00012423,0.00042826,0.0000457 4,0.00007396,-0.00016856,-0.00002586,0.00001563,0.00007185,0.00000421, -0.00001592,0.00001917,0.00000278,-0.00000159,-0.00000076,-0.00002143, 0.00001623,-0.00006125,0.00002397,-0.00001976,0.00004981,0.00000024,0. 00000421,0.00001967,0.00001490,0.00000448,-0.00001167,-0.00000991,-0.0 0000482,-0.00001439,0.00001008,0.00000703,0.00001122,0.00000142,-0.000 00219,0.00000086,0.00000090,-0.00000097,-0.00000214,-0.00001817,-0.000 00235,-0.00002638,0.00000571,0.00000321,0.00001145,-0.00000195,-0.0000 0022,-0.00000131,0.00000617,-0.00000049,-0.00004469,-0.00000735,0.0000 1390,0.00001546,0.00000076,0.00000109,-0.00000428,0.,-0.00000179,0.000 00187,0.00000027,-0.00000258,0.00000027,0.00000122,-0.00000994,-0.0000 1243,0.00000176,0.00000958,-0.00001629,0.00004889,-0.00021706,-0.00037 436,0.00012609,-0.00046021,0.00002679,-0.00009729,0.00084434,-0.000551 22,0.00021844,0.00004057,0.00519381,-0.00014742,0.00037813,-0.00111813 ,0.00007343,0.00003049,0.00044761,-0.00001479,0.00000980,-0.00003968,- 0.00001478,-0.00016575,0.00006999,-0.00879698,0.01321979,-0.00929589,- 0.29683148,0.01741130,0.04106453,-0.01442825,0.00040045,0.00426657,0.3 2299764,0.00001956,-0.00001254,-0.00011622,0.00009238,-0.00003214,0.00 025327,-0.00000862,0.00012799,-0.00044876,-0.00003636,-0.00010148,0.00 020754,0.00001690,-0.00000070,-0.00010449,-0.00000917,0.00002096,-0.00 003226,-0.00000168,0.00000018,0.00000134,0.00004397,-0.00002177,0.0000 8680,-0.00004994,0.00002418,-0.00006705,-0.00000671,-0.00000193,-0.000 02754,-0.00003920,-0.00001839,0.00002217,0.00003750,0.00001977,0.00001 010,-0.00002962,-0.00001349,-0.00000498,0.00000076,0.00000185,-0.00000 108,0.00000033,-0.00000065,0.00000200,0.00003665,0.00000270,0.00003388 ,-0.00001112,-0.00000390,-0.00001105,0.00000396,-0.00000075,0.00000096 ,-0.00000061,0.00000031,0.00005605,0.00000441,-0.00001614,-0.00001921, -0.00000099,-0.00000122,0.00000524,0.00000115,0.00000155,-0.00000203,0 .00000016,0.00000371,0.,0.00000017,0.00000929,0.00001569,-0.00000141,- 0.00001184,0.00001993,-0.00019442,0.00033229,0.00043462,0.00005493,-0. 00019368,0.00015122,-0.00089843,0.00076177,0.00053784,0.00096568,0.000 88308,-0.00616375,-0.00021871,-0.00083681,0.00107396,-0.00013339,-0.00 022352,-0.00053237,0.00005987,-0.00000467,0.00004032,0.00010331,0.0001 9574,-0.00005833,0.03436819,-0.01311289,0.00642308,0.01466625,-0.05339 982,-0.00357426,-0.02704167,0.00493298,0.00428510,-0.02969746,0.060264 31,-0.00000667,0.00000415,-0.00001327,0.00000871,0.00000176,0.00000829 ,-0.00009141,-0.00007983,-0.00006885,-0.00000863,-0.00002184,0.0000743 8,0.00000140,-0.00000384,-0.00001697,-0.00000587,0.00000254,-0.0000057 0,0.00000031,-0.00000022,0.00000038,0.00000945,-0.00000338,0.00001461, -0.00000837,0.00000450,-0.00001151,-0.00000152,-0.00000103,-0.00000347 ,-0.00000366,-0.00000034,-0.00000065,0.00000429,0.00000134,0.00000233, -0.00000313,-0.00000126,-0.00000090,0.00000032,0.00000020,-0.00000003, 0.00000003,-0.00000003,0.00000012,0.00000474,0.00000051,0.00000467,-0. 00000127,-0.00000049,-0.00000192,0.00000077,-0.00000014,0.00000020,-0. 00000028,-0.00000014,0.00001004,0.00000091,-0.00000270,-0.00000346,-0. 00000015,-0.00000024,0.00000098,0.00000017,0.00000032,-0.00000040,0.,0 .00000059,-0.00000002,-0.00000017,0.00000130,0.00000328,-0.00000040,-0 .00000230,0.00000561,0.00048926,-0.00084744,-0.00001106,0.00040426,0.0 0062255,-0.00089567,0.00044644,-0.00085638,0.00049794,-0.00236867,-0.0 0038503,0.00519233,0.00016867,0.00092769,-0.00121149,-0.00006994,0.000 49593,0.00097488,-0.00004244,-0.00001840,-0.00000718,-0.00005770,-0.00 015599,0.00002555,-0.02310633,0.00871882,-0.00140317,0.04519793,-0.004 94190,-0.06142922,-0.00952125,-0.00064593,0.00218349,-0.04111644,-0.00 045287,0.05967728,-0.00000175,0.00000170,0.00000148,-0.00000072,-0.000 00060,-0.00001267,-0.00001486,-0.00003013,0.00002169,-0.00000038,-0.00 000749,0.00000974,-0.00000225,0.00000182,-0.00000055,-0.00000104,0.000 00027,-0.00000143,0.00000050,-0.00000019,0.00000018,-0.00000009,-0.000 00075,0.00000102,0.00000116,0.00000161,-0.00000215,0.00000024,-0.00000 050,0.00000009,0.00000295,0.00000170,-0.00000247,-0.00000323,-0.000002 15,0.00000174,0.00000242,0.00000019,-0.00000078,-0.00000004,0.00000021 ,0.00000008,-0.00000017,0.00000014,0.00000003,-0.00000115,0.00000010,0 .00000079,0.00000039,-0.00000015,-0.00000096,0.00000007,0.00000003,0.0 0000008,-0.00000102,-0.00000052,0.00000239,0.00000059,-0.00000032,-0.0 0000092,0.,-0.00000012,0.00000035,0.00000002,0.00000019,-0.00000008,-0 .00000012,0.,-0.00000009,0.00000008,-0.00000045,-0.00000017,-0.0000002 7,-0.00000043,0.00000058,0.00001052,-0.00009065,0.00003058,0.00024252, -0.00011157,-0.00009089,0.00009369,0.00068174,0.00020551,-0.00043225,0 .00198453,-0.00078581,0.00033526,-0.00000298,-0.00069903,-0.00010642,0 .00019801,0.00009963,-0.00003181,-0.00002055,-0.00006045,-0.00000055,0 .00001507,0.00001851,0.00189673,-0.00003015,-0.01766939,-0.06317952,0. 01070205,0.05477293,0.00417062,-0.00401229,-0.01653146,-0.00344311,0.0 0794055,0.03093147,0.06065836,0.00000371,-0.00000695,-0.00001726,0.000 00936,0.00000026,0.00003345,-0.00003402,0.00004650,-0.00010555,-0.0000 0782,-0.00000791,0.00003680,0.00000634,-0.00000104,-0.00001719,-0.0000 0146,0.00000181,-0.00000243,-0.00000061,0.00000084,-0.00000011,0.00000 490,-0.00000226,0.00001060,-0.00000597,0.00000220,-0.00000634,0.000000 73,0.00000003,-0.00000288,-0.00000626,-0.00000554,0.00000390,0.0000042 5,0.00000649,-0.00000040,-0.00000258,-0.00000461,0.00000064,-0.0000001 8,0.00000097,-0.00000012,-0.00000016,0.,0.00000054,0.00000310,0.000000 59,0.00000293,-0.00000056,-0.00000074,-0.00000043,0.00000053,0.0000000 4,0.00000002,0.00000005,0.00000023,0.00000506,0.00000063,-0.00000167,- 0.00000152,0.,0.,0.00000043,-0.00000004,0.00000013,-0.00000027,0.00000 003,0.00000026,0.00000008,-0.00000056,0.00000191,0.00000356,-0.0000001 4,-0.00000173,0.00000327,-0.00008798,0.00014272,-0.00004079,-0.0001335 1,0.00041045,0.00019402,0.00071725,-0.00092729,-0.00034808,0.00207376, -0.00379245,0.00131528,-0.00013325,0.00032215,0.00158491,0.00022973,-0 .00043693,-0.00020157,-0.00002789,-0.00000574,0.00012723,0.00002068,-0 .00002581,-0.00003846,-0.00250873,-0.00004814,0.03875915,0.01153557,-0 .06609346,-0.07383841,0.00648463,-0.00379092,-0.02531715,-0.00094896,0 .00040139,-0.00174413,-0.01666806,0.07318770,-0.00001028,0.00000645,0. 00012133,-0.00009305,0.00002715,-0.00023842,0.00003952,-0.00008999,0.0 0039010,0.00003247,0.00009233,-0.00020726,-0.00001434,-0.00000806,0.00 011298,0.00001072,-0.00002127,0.00003795,0.00000161,-0.00000010,-0.000 00158,-0.00005039,0.00002286,-0.00009422,0.00005634,-0.00002737,0.0000 7380,0.00001027,0.00000286,0.00002937,0.00003858,0.00001266,-0.0000186 6,-0.00003972,-0.00001463,-0.00001334,0.00003172,0.00000958,0.00000772 ,-0.00000079,-0.00000077,0.00000131,-0.00000079,0.00000098,-0.00000172 ,-0.00004094,-0.00000206,-0.00003639,0.00001272,0.00000305,0.00001266, -0.00000442,0.00000116,-0.00000090,-0.00000005,0.00000035,-0.00006187, -0.00000427,0.00001719,0.00002128,0.00000124,0.00000144,-0.00000580,-0 .00000151,-0.00000153,0.00000213,-0.00000022,-0.00000414,0.00000005,-0 .00000021,-0.00000871,-0.00001725,0.00000165,0.00001114,-0.00001762,0. 00000689,0.00001692,-0.00016283,0.00003517,-0.00005628,0.00007560,-0.0 0003050,0.00011576,0.00006366,-0.00133793,0.00238600,0.00225271,0.0002 0485,-0.00022045,-0.00105796,-0.00014900,0.00029138,0.00003324,-0.0000 0307,0.00001054,-0.00009493,-0.00001628,0.00003076,0.00002000,-0.00061 745,0.00481386,-0.02391510,0.04901326,-0.06236035,-0.29745191,0.001951 29,-0.00291535,-0.00550631,0.00136089,-0.00205815,-0.00205933,-0.05034 212,0.05986502,0.32776458,0.00002668,0.00004715,0.00005367,0.00001204, -0.00000025,0.00020618,0.00060531,0.00011691,0.00018455,0.00003198,0.0 0009441,-0.00029127,0.00003908,0.00000575,0.00001077,0.00002880,0.0000 1422,0.00001329,-0.00000157,-0.00000279,-0.00000090,-0.00003862,-0.000 00699,-0.00002985,0.00003397,0.00000528,0.00001881,0.00000941,-0.00000 008,0.00000329,0.00001783,0.00002990,0.00000663,-0.00002511,-0.0000365 4,0.00000919,0.00001009,0.00002043,-0.00000796,-0.00000048,-0.00000519 ,-0.00000081,-0.00000035,0.00000037,-0.00000180,-0.00001315,-0.0000058 1,-0.00000104,0.00000204,0.00000278,-0.00000177,-0.00000230,-0.0000008 9,-0.00000026,-0.00000789,-0.00000527,-0.00001317,0.00000340,0.0000055 9,0.00000529,0.00000023,-0.00000015,-0.00000066,-0.00000048,0.00000061 ,0.00000024,-0.00000142,-0.00000183,-0.00000090,0.00000113,0.00000086, -0.00001370,-0.00000120,0.00000212,-0.00001525,0.00549667,0.00182794,0 .00091634,0.00185184,-0.00254253,0.00108486,-0.07599570,0.09807845,-0. 04552294,-0.00113121,0.00997929,-0.00799270,0.00315800,0.00326032,0.00 229794,-0.00024315,-0.00015078,0.00050491,-0.00074606,-0.00036067,-0.0 0009872,-0.00002207,0.00056122,-0.00039803,-0.00203958,-0.00188728,-0. 00032706,-0.00019928,0.00045469,-0.00032542,-0.00047116,-0.00047143,0. 00132564,0.00027232,-0.00000802,-0.00121239,-0.00021703,-0.00053285,-0 .00007056,0.07239663,0.00002633,0.00001266,-0.00009140,0.00008913,-0.0 0002481,0.00030541,0.00024189,0.00019431,-0.00037835,-0.00000802,-0.00 003166,0.00003180,0.00003658,0.00000500,-0.00011122,0.00000846,0.00002 019,-0.00002567,-0.00000396,0.00000057,0.00000063,0.00002103,-0.000019 11,0.00006441,-0.00002949,0.00002075,-0.00005261,-0.00000190,-0.000001 47,-0.00002301,-0.00002788,-0.00001051,0.00002128,0.00002299,0.0000082 0,0.00001130,-0.00002065,-0.00000720,-0.00000602,0.00000004,0.00000093 ,-0.00000113,-0.00000007,-0.00000006,0.00000143,0.00002617,0.00000101, 0.00002943,-0.00000862,-0.00000296,-0.00001043,0.00000222,-0.00000040, 0.00000096,-0.00000419,-0.00000038,0.00004491,0.00000572,-0.00001301,- 0.00001545,-0.00000076,-0.00000116,0.00000443,0.00000065,0.00000172,-0 .00000171,-0.00000035,0.00000269,-0.00000028,0.00000088,0.00001031,0.0 0000760,-0.00000008,-0.00000856,0.00000831,0.00178770,0.00291674,-0.00 002579,-0.00047310,0.00168234,-0.00056171,0.09807918,-0.24129947,0.103 59751,0.00800159,-0.01480727,0.01443187,0.00335760,-0.00122272,-0.0036 1355,-0.00012827,0.00011628,-0.00089460,-0.00036808,-0.00020530,0.0000 4201,0.00044255,-0.00077085,0.00075483,-0.00178404,0.00050884,0.000223 20,0.00029549,-0.00073438,0.00100150,0.00034266,0.00053918,0.00076614, -0.00083284,-0.00000504,-0.00060972,-0.00056295,0.00062369,0.00006708, -0.10662142,0.25250195,-0.00008343,-0.00000174,0.00015634,-0.00015320, 0.00000704,-0.00049999,-0.00050542,0.00114430,0.00060256,0.00009488,0. 00017336,-0.00057207,0.00003085,0.00005915,0.00015076,0.00003168,-0.00 003850,0.00004353,0.00000039,0.00000180,-0.00000213,-0.00005991,0.0000 2332,-0.00010142,0.00006504,-0.00002352,0.00007353,-0.00000774,0.00000 432,0.00003355,0.00006762,0.00003814,-0.00005561,-0.00004644,-0.000047 89,-0.00000087,0.00003056,0.00002948,-0.00000102,-0.00000261,-0.000003 87,0.00000081,0.00000117,-0.00000032,-0.00000316,-0.00004010,-0.000005 92,-0.00003901,0.00000967,0.00000675,0.00000870,-0.00000511,0.00000040 ,-0.00000149,-0.00000118,-0.00000471,-0.00006154,-0.00000632,0.0000213 9,0.00002093,0.00000083,0.00000078,-0.00000500,0.,-0.00000124,0.000002 73,-0.00000099,-0.00000427,-0.00000065,0.00000169,-0.00001352,-0.00003 162,0.00000377,0.00001823,-0.00005257,0.00135624,-0.00105916,-0.005357 67,-0.01285619,0.02728965,-0.01042385,-0.04611683,0.10480386,-0.116496 57,0.00589739,-0.01324064,0.01327342,0.00169197,-0.00239975,-0.0018135 7,0.00039316,-0.00068799,-0.00082089,-0.00010286,0.00005455,0.00005388 ,0.00039628,-0.00083351,0.00047752,-0.00111085,0.00172067,0.00030761,0 .00073703,-0.00108110,-0.00255268,0.00020219,-0.00001628,-0.00135504,0 .00002294,-0.00009122,-0.00152997,0.00013338,-0.00034215,0.00003923,0. 05006445,-0.11507168,0.12547130,-0.00023195,0.00012243,0.00000034,-0.0 0013919,-0.00009832,-0.00082926,-0.00306630,-0.00134351,0.00097370,0.0 0001647,-0.00066917,0.00058533,0.00003840,-0.00015943,-0.00012335,-0.0 0003753,-0.00000246,0.00001168,0.00000030,-0.00001328,0.00000095,0.000 02112,-0.00001100,0.00001151,0.00000253,0.00002544,-0.00001014,-0.0000 3152,-0.00000937,0.00000740,0.00005636,0.00009719,-0.00010046,0.000009 48,-0.00010195,0.00004105,-0.00004325,0.00006320,-0.00001679,0.0000072 7,-0.00001720,0.00000262,0.00000409,-0.00000276,-0.00000730,0.00000150 ,-0.00000828,-0.00000265,-0.00000633,0.00000870,-0.00000982,0.00000085 ,-0.00000396,-0.00000029,-0.00000547,-0.00001049,0.00001826,0.00000431 ,0.00000030,-0.00000465,-0.00000023,-0.00000129,0.00000260,0.00000136, 0.00000171,-0.00000106,-0.00000216,0.00000009,-0.00000136,0.00001303,0 .00002636,-0.00000302,-0.00000223,-0.00000971,0.00006002,-0.00107471,0 .00844127,0.00709716,-0.08757918,0.09555108,0.05994722,0.00193683,0.00 065383,-0.00018116,0.00606811,0.00203951,0.00014633,-0.00023113,-0.000 31298,-0.00038478,0.00414176,0.00367633,-0.00152757,0.00017271,0.00059 659,0.00045635,-0.00069757,-0.00033946,0.00000241,-0.00003216,-0.00000 269,0.00015264,-0.00006353,0.00009527,-0.00007200,0.00001077,-0.000009 06,0.00003050,0.00002230,-0.00002102,-0.00004031,0.00002118,0.00000977 ,0.00001387,-0.00282809,-0.00190550,-0.00016736,0.08323857,-0.00002185 ,-0.00003667,0.00017386,-0.00064846,0.00052163,-0.00020737,-0.00086468 ,-0.00128026,-0.00283689,-0.00026296,0.00052050,0.00050524,0.00005532, -0.00018239,0.00009006,-0.00000256,-0.00004253,0.00000516,-0.00001876, 0.00001852,-0.00000461,-0.00003336,0.00003391,-0.00003686,0.00004457,- 0.00002628,0.00003571,0.00000887,-0.00000447,0.00002217,0.00005395,0.0 0000035,-0.00003241,-0.00005251,0.00000280,-0.00000269,0.00004564,-0.0 0000481,-0.00000841,-0.00001361,0.00000788,-0.00000223,-0.00000178,0.0 0000511,0.00000295,-0.00003789,0.00000372,-0.00002344,0.00001133,0.000 00017,0.00000412,-0.00000520,0.00000501,0.00000038,-0.00000709,0.00000 689,-0.00002506,0.00000518,0.00000224,0.00000837,0.00000036,0.00000110 ,-0.00000266,-0.00000285,0.00000030,0.00000102,-0.00000057,-0.00000165 ,0.00000024,-0.00002802,0.00000890,0.00003984,0.00000104,0.00000316,0. 00002698,0.01044825,-0.01495932,-0.01503953,0.09541422,-0.21027209,-0. 10521778,-0.00139209,0.00464814,0.00258433,0.00214140,0.00260857,0.001 45851,-0.00033919,0.00013931,0.00078840,0.00360913,-0.00193107,0.00403 363,0.00071384,-0.00077760,-0.00088651,-0.00034065,-0.00016652,-0.0001 3923,-0.00009588,0.00019653,-0.00010509,0.00005105,-0.00013567,0.00007 033,-0.00001778,0.00002847,0.00002987,-0.00000300,0.00002695,-0.000005 30,0.00001546,-0.00000140,-0.00001611,-0.00187488,0.00000020,-0.000392 93,-0.10619565,0.22042145,-0.00001563,0.00007623,-0.00014162,0.0003713 1,-0.00009584,0.00011248,-0.00130308,0.00172918,0.00091648,-0.00010233 ,-0.00044584,0.00015258,-0.00003795,0.00003915,-0.00014509,-0.00002376 ,0.00003641,-0.00003928,0.00000365,-0.00000960,0.00000493,0.00005433,- 0.00002625,0.00008473,-0.00005782,0.00002558,-0.00006828,-0.00000424,- 0.00000237,-0.00002869,-0.00005393,-0.00003410,0.00001491,0.00004805,0 .00003446,0.00000468,-0.00003237,-0.00002339,0.00000350,0.00000994,0.0 0000188,0.00000248,0.00000010,-0.00000144,0.00000038,0.00003824,0.0000 0362,0.00003421,-0.00001014,-0.00000539,-0.00000915,0.00000509,-0.0000 0121,0.00000143,0.00000068,0.00000173,0.00005687,0.00000443,-0.0000177 3,-0.00001970,-0.00000064,-0.00000123,0.00000517,0.00000090,0.00000149 ,-0.00000264,0.00000055,0.00000379,0.00000025,0.00001326,0.00001472,0. 00000777,0.00000141,-0.00002123,0.00002572,-0.00589445,0.01069586,0.01 100623,0.06003167,-0.10532359,-0.13298716,0.01352301,-0.02492055,-0.01 259830,-0.00045025,0.00261479,-0.00471075,-0.00026123,0.00055293,-0.00 058279,-0.00077590,0.00265233,-0.00105717,-0.00033008,0.00065468,0.000 42797,-0.00000962,-0.00011523,0.00003841,0.00081859,-0.00140084,-0.001 43122,0.00023214,-0.00053860,0.00048197,-0.00000313,0.00009652,-0.0000 0096,-0.00007289,0.00005995,-0.00001167,-0.00002494,0.00006108,-0.0000 5206,-0.00038184,0.00004203,0.00115887,-0.06547696,0.11380202,0.139410 13,-0.00008249,0.00085439,0.00799774,-0.04031256,0.02563469,-0.0009644 8,-0.09841370,0.08790788,0.04672580,0.00846603,-0.02114470,-0.00003935 ,0.00071122,-0.00078918,-0.00387761,-0.00053979,-0.00046851,-0.0001789 1,-0.00007980,-0.00017544,0.00014930,0.00048994,0.00037626,-0.00036547 ,-0.00005334,-0.00015018,0.00025043,-0.00008652,-0.00015229,0.00017756 ,0.00019287,-0.00027138,-0.00059611,-0.00005145,-0.00014139,-0.0001353 2,0.00023239,0.00036377,0.00013000,0.00035030,-0.00016068,0.00009545,0 .00000448,0.00000018,-0.00009768,-0.00013507,0.00002335,-0.00022580,0. 00005159,0.00003638,0.00007134,0.00000288,-0.00000008,-0.00000400,0.00 008044,0.00000946,-0.00016148,-0.00006033,0.00006134,0.00005068,0.0000 0661,0.00000448,-0.00001510,0.00000517,-0.00000976,0.00000451,0.000006 36,-0.00000562,0.00000646,-0.00022823,0.00120045,-0.00016453,0.0000187 3,0.00007749,-0.00000415,0.00208259,0.00180245,0.00037323,-0.00026500, -0.00005157,-0.00093975,0.00013534,-0.00020765,0.00019945,0.00013691,- 0.00006686,-0.00008315,-0.00012307,0.00000569,-0.00019484,0.00119261,0 .00037839,0.00004405,-0.00019891,-0.00014909,-0.00001716,-0.00010336,- 0.00006565,0.00000228,-0.00000291,-0.00004314,-0.00001107,-0.00000347, 0.00001409,0.00000462,-0.00000417,0.00000077,0.00000026,0.00000637,-0. 00000099,-0.00000161,0.00000048,-0.00000178,-0.00000172,-0.00001522,-0 .00000125,0.00002137,0.00026091,-0.00037616,0.00017632,0.12538562,-0.0 0080527,0.00013400,-0.00019145,0.00577007,0.00511602,-0.00114441,0.087 79244,-0.18369519,-0.07070099,0.00101824,-0.04412073,-0.00362575,0.001 44173,0.00094983,-0.00664049,-0.00056254,-0.00011879,0.00015112,-0.000 19661,0.00014314,-0.00025001,0.00059533,0.00009331,0.00058155,-0.00037 602,-0.00000113,-0.00022068,0.00006960,-0.00007104,-0.00000322,-0.0002 3059,0.00029701,0.00032106,0.00006171,0.00013338,0.00001506,-0.0000460 7,-0.00012158,-0.00004425,-0.00020542,0.00001831,-0.00013040,0.0000002 4,0.00002237,0.00003506,0.00006210,0.00004999,0.00003428,0.00000122,-0 .00001286,-0.00000379,0.00002104,0.00001003,0.00000372,0.00005153,0.00 005574,0.00024795,0.00003586,-0.00010360,-0.00007747,-0.00000465,0.000 00477,0.00001211,-0.00001123,0.00000122,-0.00000775,0.00000716,0.00001 981,0.00000953,-0.00064548,0.00092226,0.00214771,-0.00041169,0.0004290 4,0.00047249,0.00021711,0.00244883,0.00039664,-0.00044240,0.00014850,0 .00162910,-0.00018628,0.00026931,-0.00036186,-0.00006117,0.00013516,0. 00016800,-0.00014117,0.00015640,0.00023042,0.00054612,0.00039912,0.000 88870,-0.00023839,0.00004611,0.00007869,-0.00005480,-0.00001578,0.0000 3288,-0.00001590,0.00005920,-0.00005048,0.00002141,-0.00003893,0.00000 620,0.00000369,0.00000911,0.00000138,-0.00000918,0.00000011,-0.0000008 3,-0.00000200,0.00000316,0.00000038,0.00000832,-0.00000306,-0.00003151 ,-0.00013931,0.00058724,-0.00020468,-0.09324534,0.21573857,-0.00230797 ,0.00240639,0.00357135,-0.01253729,0.00812004,0.00422679,0.04813123,-0 .07256268,-0.10064410,-0.00121073,0.01049959,0.00593441,-0.00165502,0. 00228074,0.00290496,0.00004082,-0.00020799,-0.00028721,0.00004545,-0.0 0007538,-0.00014346,0.00004963,0.00000837,-0.00006597,-0.00000290,-0.0 0004628,-0.00002397,0.00002341,-0.00002078,0.00004356,-0.00021564,0.00 009278,0.00010915,-0.00000467,0.00004953,-0.00005437,0.00008712,0.0000 2014,0.00001806,-0.00003265,-0.00006972,-0.00018252,0.00001304,-0.0000 1250,-0.00003034,0.00000084,0.00000332,-0.00001084,0.00001126,-0.00000 361,0.00001496,0.00000249,0.00000496,0.00001307,-0.00000393,0.00002241 ,-0.00000688,0.00000017,-0.00000653,-0.00000075,0.00000066,0.00000136, -0.00000103,-0.00000215,-0.00000150,-0.00000144,0.00000252,0.00000126, 0.00000189,0.00007867,-0.00100646,0.00084168,0.00004446,-0.00011969,0. 00007160,0.01495378,-0.02385526,-0.01266097,0.00106854,-0.00261999,0.0 0117541,-0.00013930,0.00031893,-0.00037364,-0.00010038,0.00019523,0.00 061632,0.00064594,-0.00154308,0.00001862,-0.00045143,0.00230463,-0.005 47178,-0.00000440,-0.00001342,0.00030624,-0.00001201,0.00003110,-0.000 51340,-0.00007823,0.00021419,-0.00053882,0.00010781,-0.00022360,0.0001 3344,-0.00000448,0.00004711,0.00000853,-0.00003574,0.00003020,0.000006 75,-0.00000516,0.00001452,-0.00002862,-0.00000589,0.00001992,-0.000070 99,-0.00056998,0.00127119,-0.00006103,-0.04657123,0.07504460,0.1004914 2,-0.11275412,0.09285514,0.03971199,0.00164651,0.00077395,0.00440588,0 .00094609,-0.00220241,-0.00206788,-0.00027140,0.00058282,0.00021681,0. 00135076,-0.00083244,-0.00034495,0.00703950,-0.01408298,-0.00443850,-0 .00108590,-0.00290828,0.00099339,0.00021582,0.00113300,-0.00125832,-0. 00028344,0.00002521,0.00001866,-0.00035413,0.00095060,0.00211601,-0.01 770038,0.02815177,0.00989580,0.00440751,-0.00117475,0.00017570,-0.0004 0635,0.00029422,0.00026974,-0.00512008,-0.00028477,-0.00222691,0.00031 991,-0.00052817,-0.00112638,0.00041746,-0.00078608,-0.00081690,-0.0000 7083,0.00024068,0.00016635,-0.00005122,-0.00018771,-0.00001985,0.00014 972,0.00000961,-0.00016939,-0.00008480,0.00012638,0.00006379,0.0000161 4,-0.00002457,0.00000115,0.00005562,-0.00000180,-0.00002016,-0.0000266 5,-0.00000911,-0.00001287,-0.00002236,-0.00002605,0.00016609,0.0001183 9,0.00015339,0.00004112,0.00018413,-0.00020102,0.00002157,-0.00004191, 0.00005507,0.00004407,-0.00002524,-0.00000306,0.00002693,-0.00000812,0 .00000828,-0.00009154,0.00002497,-0.00006042,0.00002216,-0.00004857,0. 00001142,-0.00015846,-0.00001269,-0.00003533,-0.00001767,0.00000630,0. 00000753,-0.00000056,0.00000846,-0.00002744,0.00012767,-0.00001968,0.0 0005023,-0.00003250,0.00000124,-0.00000962,-0.00000115,0.00000623,-0.0 0000714,-0.00000053,0.00000001,-0.00000166,0.00000653,0.00000363,-0.00 000540,0.00001196,0.00002231,0.00001783,-0.00001047,0.00093952,0.00030 663,0.00064340,0.12050762,0.09402255,-0.20068421,-0.06336764,-0.002469 91,0.00819276,-0.00245002,0.00059213,0.00042806,0.00080535,-0.00041739 ,0.00005152,-0.00021526,0.00293350,0.00038828,-0.00026676,0.01470056,- 0.02610263,-0.01090725,-0.00267333,-0.00407421,0.00159469,-0.00028016, 0.00338487,0.00026379,-0.00003796,-0.00033459,-0.00019595,0.00054856,- 0.00040694,-0.00085780,-0.00090238,-0.00157155,-0.00019045,0.00008612, 0.00213659,0.00020077,0.00005131,-0.00012006,0.00007101,-0.00025939,0. 00048291,0.00007849,-0.00012275,0.00048103,0.00058284,-0.00033698,0.00 028074,0.00022588,0.00001050,-0.00005242,-0.00011970,-0.00017419,0.000 21458,-0.00009948,-0.00002695,0.00014181,0.00032872,0.00013501,-0.0002 0392,-0.00005856,-0.00002767,0.00003517,-0.00000027,-0.00006346,0.0000 0890,0.00002910,0.00000656,0.00002305,0.00001481,-0.00143699,0.0007689 2,-0.00002836,-0.00017631,0.00043879,0.00041275,-0.00028091,0.00030596 ,-0.00000233,0.00003401,-0.00005693,-0.00004058,0.00000393,0.00002534, -0.00000702,0.00001549,-0.00001439,0.00002651,-0.00003110,0.00008819,0 .00000564,0.00003222,-0.00013226,0.00017417,0.00000336,0.00004034,0.00 002985,-0.00000387,-0.00000489,0.00001745,-0.00001151,0.00001978,-0.00 003936,0.00000978,-0.00002151,0.00001138,0.00000064,0.00000377,0.00000 043,-0.00000417,0.00000226,-0.00000049,-0.00000036,0.00000107,-0.00000 158,-0.00000098,0.00000182,-0.00000376,-0.00002119,0.00002368,-0.00001 140,-0.00107279,-0.00009843,-0.00061407,-0.10235353,0.21590878,0.03840 765,-0.06426034,-0.07446936,0.01344200,-0.02608162,-0.03808652,0.00921 437,-0.00191448,0.00215669,-0.00149377,-0.00030080,0.00073731,-0.00012 329,-0.00040053,-0.00082354,-0.00303642,0.00647190,0.00359057,0.000822 57,0.00154855,-0.00054060,-0.00000579,-0.00013421,0.00199841,-0.000560 61,0.00001467,0.00005004,-0.00031291,0.00059228,0.00032885,-0.00561428 ,0.00864134,0.00556418,0.00091521,-0.00007880,-0.00018255,-0.00004145, -0.00021829,-0.00019565,-0.00240835,-0.00016632,-0.00056795,-0.0006721 5,-0.00004157,-0.00036362,0.00006128,-0.00006038,-0.00021698,0.0000095 3,0.00003335,0.00006084,0.00011001,-0.00015343,-0.00010069,0.00007674, 0.00002223,-0.00007177,-0.00001615,0.00005152,0.00001648,0.00000749,-0 .00000945,-0.00000799,0.00000308,-0.00000903,-0.00001304,-0.00000725,0 .00000167,-0.00000566,-0.00012737,-0.00009170,0.00008563,-0.00007701,0 .00002079,0.00001520,-0.00039674,0.00064770,0.00006853,0.00004704,-0.0 0025527,0.00001072,0.00003518,0.00002031,-0.00016753,-0.00003987,0.000 08435,0.00020103,-0.00011708,0.00006840,0.00006589,0.00001969,-0.00006 540,0.00006321,0.00004084,0.00020368,0.00008963,0.00000501,-0.00000801 ,-0.00000153,-0.00000928,0.00005575,-0.00026205,0.00004444,-0.00009659 ,0.00006507,-0.00000478,0.00001755,0.00000410,-0.00001185,0.00001439,0 .00000281,-0.00000073,0.00000278,-0.00001564,0.00000877,0.00001636,-0. 00002588,-0.00003166,0.00003076,-0.00000453,-0.00183037,0.00118145,0.0 0066393,-0.04633175,0.07460444,0.10028397\\-0.00000034,-0.00000338,0.0 0000359,0.00000479,0.00000202,0.00000020,-0.00000396,0.00000588,-0.000 00362,-0.00000055,-0.00000413,0.00000091,0.00000233,-0.00000088,0.0000 0223,-0.00000009,0.00000206,-0.00001098,-0.00000037,-0.00000096,0.0000 0122,0.00000088,0.00000221,0.00000611,-0.00000107,0.00000087,-0.000000 52,-0.00000005,-0.00000122,0.00000019,-0.00000034,0.00000213,0.0000000 5,-0.00000119,-0.00000149,0.00000113,-0.00000006,0.00000083,-0.0000019 9,0.00000137,-0.00000053,-0.00000060,-0.00000065,-0.00000004,0.0000028 8,-0.00000049,0.00000201,0.00000229,0.00000122,0.00000180,-0.00000312, 0.00000148,-0.00000155,0.00000098,0.00000079,0.00000060,-0.00000197,0. 00000014,0.00000045,0.00000063,0.00000076,-0.00000029,0.00000014,-0.00 000008,0.00000032,-0.00000046,0.00000032,0.00000117,-0.00000006,0.0000 0027,0.00000015,0.00000012,-0.00000079,-0.00000078,-0.00000076,0.00000 249,-0.00000609,0.00000471,-0.00000192,0.00000307,-0.00000144,-0.00000 356,0.00000353,0.00000088,0.00000260,-0.00000404,-0.00000155,0.0000009 5,-0.00000032,-0.00000530,-0.00000082,0.00000008,0.00000405,0.00000118 ,-0.00000087,0.00000026,0.00000058,-0.00000069,0.00000020,-0.00000239, -0.00000059,0.00000008,0.00000094,-0.00000066,-0.00000124,-0.00000076, 0.00000031,0.00000032,-0.00000140,-0.00000057,0.00000029,-0.00000007,- 0.00000077,-0.00000015,0.,-0.00000008,-0.00000050,-0.00000077,0.000000 09,0.00000070,0.00000003,-0.00000057,0.00000018,-0.00000139,0.00000091 ,-0.00000008\\\@ The archive entry for this job was punched. WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 3 hours 39 minutes 59.2 seconds. Elapsed time: 0 days 0 hours 18 minutes 21.3 seconds. File lengths (MBytes): RWF= 643 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:03:32 2020.